((Perfluoro-11-methyldodecyl)ethyl) dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.6097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -1.0941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -2.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -1.5216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -3.0558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -3.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -2.7666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -4.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -4.8290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -4.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -5.5458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -6.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -5.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -6.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -7.3189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -6.5015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -8.0357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729   -8.5639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -7.7465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -9.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022   -9.8089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -8.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064  -10.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190  -11.0538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640  -10.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232  -11.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484  -12.2988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934  -11.4814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525  -13.0156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652  -13.5438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102  -12.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693  -14.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946  -14.7888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987  -15.5056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3240  -16.0337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8396  -13.9714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0533  -17.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689  -15.2163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281  -16.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0845  -13.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600  -14.5498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276  -12.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluoro-11-methyldodecyl)ethyl) dihydrogen phosphate

>  <INPUT>
DTXSID60240985

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60240985

>  <PREFERRED_NAME>
((Perfluoro-11-methyldodecyl)ethyl) dihydrogen phosphate

>  <CASRN>
94200-57-4

>  <INCHIKEY>
RJFPCNLXFAGIGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Tetracosafluoro-13-(trifluoromethyl)tetradecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H6F27O4P/c16-3(17,1-2-46-47(43,44)45)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)6(21,22)4(18,14(37,38)39)15(40,41)42/h1-2H2,(H2,43,44,45)

>  <MOLECULAR_FORMULA>
C15H6F27O4P

>  <AVERAGE_MASS>
794.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
793.957256072

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluoro-13-methyltetradecyl)ethyl) acrylate
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.1273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    2.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.9944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    3.4690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    4.0250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    4.2547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    2.9130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    5.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    4.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    3.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    5.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    6.1523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    4.6777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    6.7083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    7.4940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    6.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    8.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    8.8236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    7.3610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996    9.3917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   10.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413    8.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   10.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   11.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270   10.0444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0710   12.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   12.8607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4126   11.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8566   13.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600   14.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1983   12.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6423   14.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   15.5440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9839   14.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4279   16.1000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2313   16.8857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7696   15.4110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2136   17.4417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170   18.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5553   16.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9993   18.7833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8026   19.5690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3409   18.0944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7849   20.1250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3321   20.1975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1177   21.5392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6649   21.6117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4505   20.4151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4505   22.9534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9977   23.0259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
>  <Molecule Name>
((Perfluoro-13-methyltetradecyl)ethyl) acrylate

>  <INPUT>
DTXSID80238647

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80238647

>  <PREFERRED_NAME>
((Perfluoro-13-methyltetradecyl)ethyl) acrylate

>  <CASRN>
91615-22-4

>  <INCHIKEY>
VCEPSAITQNAZCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-Octacosafluoro-15-(trifluoromethyl)hexadecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C20H7F31O2

>  <AVERAGE_MASS>
868.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
867.995102518

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluoro-13-methyltetradecyl)ethyl) methacrylate
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    1.6207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.2579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    1.6933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.2177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    3.2415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    1.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    0.2903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    1.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -1.1127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408    0.3628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134    1.9110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134   -1.0402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2889    0.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3615    1.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3615   -0.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8371    0.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9097    2.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9097   -0.8950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3853    0.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4578    2.1287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4578   -0.8225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9334    0.6531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0060    2.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0060   -0.7499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4816    0.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5542    2.2739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5542   -0.6773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0297    0.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1023    2.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1023   -0.6047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5779    0.8708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6505    2.4190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6505   -0.5322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1261    0.9434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1986    2.4916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1986   -0.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6742    1.0160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7468    2.5641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7468   -0.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2224    1.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0085   -0.1089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5567   -0.0363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3429   -1.2337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6535   -2.4311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8910   -1.1611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6772    0.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6772   -2.3585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluoro-13-methyltetradecyl)ethyl) methacrylate

>  <INPUT>
DTXSID20240840

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20240840

>  <PREFERRED_NAME>
((Perfluoro-13-methyltetradecyl)ethyl) methacrylate

>  <CASRN>
94158-64-2

>  <INCHIKEY>
WSPGUHLVXPTGNB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-Octacosafluoro-15-(trifluoromethyl)hexadecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H9F31O2/c1-5(2)6(53)54-4-3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C21H9F31O2

>  <AVERAGE_MASS>
882.251

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
882.010752583

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluoro-9-methyldecyl)methyl)oxirane
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    1.0566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.6255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.0348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    3.4949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    3.4949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    4.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    2.7866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    2.8331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.0348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.7663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    2.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.4761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    1.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524   -0.6154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -1.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    0.7663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947   -1.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471   -2.5428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    0.0813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -1.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -3.2395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338   -0.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795   -2.6821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435   -3.9245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5645   -1.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1219   -3.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859   -4.6328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8069   -2.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642   -4.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066   -3.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2917   -1.8461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0464   -3.1582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluoro-9-methyldecyl)methyl)oxirane

>  <INPUT>
DTXSID20880422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880422

>  <PREFERRED_NAME>
((Perfluoro-9-methyldecyl)methyl)oxirane

>  <CASRN>
47795-34-6

>  <INCHIKEY>
VUXJDZVQYBZCFC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Icosafluoro-10-(trifluoromethyl)undecyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C14H5F23O

>  <AVERAGE_MASS>
626.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.99731253

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorobutyl)ethyl)trimethoxysilane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -0.6679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.3790   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.2497   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    2.7580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.4994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    2.3055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -0.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.7237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.1027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.4740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.5210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    3.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    1.2713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    3.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    4.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662    2.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    4.6972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorobutyl)ethyl)trimethoxysilane

>  <INPUT>
DTXSID10576342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10576342

>  <PREFERRED_NAME>
((Perfluorobutyl)ethyl)trimethoxysilane

>  <CASRN>
85877-79-8

>  <INCHIKEY>
IJROHELDTBDTPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethoxy(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C9H13F9O3Si/c1-19-22(20-2,21-3)5-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C9H13F9O3Si

>  <AVERAGE_MASS>
368.271

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
368.049024281

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorodecyl)methyl)oxirane
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.5059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -0.4023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.9197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -3.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.6094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -3.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -3.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -4.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -3.9658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -5.2188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -4.6325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -5.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809   -3.2416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -5.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -3.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -6.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201   -6.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -7.2879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731   -6.7361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225   -7.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398   -5.3452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261   -7.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754   -8.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928   -6.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790   -8.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   -7.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5987   -5.8165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804   -7.1385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorodecyl)methyl)oxirane

>  <INPUT>
DTXSID10880416

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880416

>  <PREFERRED_NAME>
((Perfluorodecyl)methyl)oxirane

>  <CASRN>
38565-54-7

>  <INCHIKEY>
KVLHRMQNRDJRKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C13H5F21O

>  <AVERAGE_MASS>
576.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
576.000506204

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorododecyl)methyl)oxirane
Actelion Java MolfileCreator 1.0

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -1.3479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.6036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.0461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -2.0161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -0.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -3.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -2.7073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -1.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -3.3755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -4.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814   -1.9815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344   -4.0552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -5.3109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901   -4.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376   -6.0252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928   -3.3755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0458   -5.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   -4.0437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1818   -6.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3016   -6.1174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490   -7.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9582   -4.7234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5573   -6.7855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048   -8.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2600   -5.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130   -7.4652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9605   -8.7210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4812   -6.0713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -8.1219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600   -6.7279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2162   -9.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245   -8.8477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5802   -7.9952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2714   -6.6012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0318   -7.9261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorododecyl)methyl)oxirane

>  <INPUT>
DTXSID40881138

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881138

>  <PREFERRED_NAME>
((Perfluorododecyl)methyl)oxirane

>  <CASRN>
94158-66-4

>  <INCHIKEY>
QAXVXGRPJJMLJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentacosafluorotridecyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C15H5F25O/c16-4(17,1-3-2-41-3)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C15H5F25O

>  <AVERAGE_MASS>
676.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
675.994118856

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorohexadecyl)methyl)oxirane
Actelion Java MolfileCreator 1.0

 53 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.6796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.9696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.0115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -2.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.6681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.7183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -3.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.0272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -4.6765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -4.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -2.7299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807   -5.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7886   -4.8032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -6.0587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -3.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0441   -5.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -4.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917   -6.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -6.1739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -7.4294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9907   -4.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -6.8535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462   -5.4597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912   -8.1090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8106   -7.5215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9582   -8.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4902   -6.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0661   -8.2126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -9.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7342   -6.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -8.8922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4577  -10.1477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -7.4985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5771   -9.5488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7132  -10.8043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567   -8.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8326  -10.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5352   -8.8346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9687  -11.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0881  -10.9310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2358  -12.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7562   -9.5372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3436  -11.5990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5991  -10.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557   -9.3530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0505  -10.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorohexadecyl)methyl)oxirane

>  <INPUT>
DTXSID10881140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881140

>  <PREFERRED_NAME>
((Perfluorohexadecyl)methyl)oxirane

>  <CASRN>
94158-68-6

>  <INCHIKEY>
RKMNPJDKZVNTFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Tritriacontafluoroheptadecyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C19H5F33O/c20-4(21,1-3-2-53-3)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C19H5F33O

>  <AVERAGE_MASS>
876.195

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
875.98134416

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorohexyl)ethyl)-2-chloropropenoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.7153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    2.2938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    3.0091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.2311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    3.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    3.0337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    4.4890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.7265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    2.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    3.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.8992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    3.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    0.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    1.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.7871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229    0.7646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    2.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077   -0.5426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    0.1973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975    1.6525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   -1.1099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0374   -0.3700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorohexyl)ethyl)-2-chloropropenoate

>  <INPUT>
DTXSID50893560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893560

>  <PREFERRED_NAME>
((Perfluorohexyl)ethyl)-2-chloropropenoate

>  <CASRN>
96383-55-0

>  <INCHIKEY>
HIRPFUWZIZCTAN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-chloroprop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(Cl)=C

>  <INCHI_STRING>
InChI=1S/C11H6ClF13O2/c1-4(12)5(26)27-3-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h1-3H2

>  <MOLECULAR_FORMULA>
C11H6ClF13O2

>  <AVERAGE_MASS>
452.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
451.9848733

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorooctyl)ethyl)di(propan-2-yl)silane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.3762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.7523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    0.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    0.9050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -0.3223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.7109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    3.0871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    0.4835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    2.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    3.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    1.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    3.3226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    4.6988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710    2.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    4.1285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    5.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    2.9011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    4.9344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382    3.7070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    6.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    5.7402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    4.5128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407    7.1164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739    6.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    7.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9806    5.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4681    7.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorooctyl)ethyl)di(propan-2-yl)silane

>  <INPUT>
DTXSID10583354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10583354

>  <PREFERRED_NAME>
((Perfluorooctyl)ethyl)di(propan-2-yl)silane

>  <CASRN>
356056-15-0

>  <INCHIKEY>
BFRDVGYAJGMBJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)di(propan-2-yl)silane

>  <SMILES>
CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

>  <INCHI_STRING>
InChI=1S/C16H19F17Si/c1-7(2)34(8(3)4)6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8,34H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C16H19F17Si

>  <AVERAGE_MASS>
562.386

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
562.098455918

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorooctyl)ethyl)phosphonic acid
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.6697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    1.3826   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.9289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.3116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -0.3241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    3.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    2.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.9102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347    1.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    3.3269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    4.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    2.0739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    4.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    5.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    2.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240    4.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045    3.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2770    5.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    4.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    7.1075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300    6.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7830    7.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    5.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7306    7.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorooctyl)ethyl)phosphonic acid

>  <INPUT>
DTXSID30627108

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30627108

>  <PREFERRED_NAME>
((Perfluorooctyl)ethyl)phosphonic acid

>  <CASRN>
80220-63-9

>  <INCHIKEY>
CETXMCMQEXPPLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phosphonic acid

>  <SMILES>
OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)

>  <MOLECULAR_FORMULA>
C10H6F17O3P

>  <AVERAGE_MASS>
528.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.978309822

>  <MOL_FILE>
MOL_FILE

$$$$
((Perfluorotetradecyl)methyl)oxirane
Actelion Java MolfileCreator 1.0

 47 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.9382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -1.3614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.6189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.0190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -3.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -0.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -2.6997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -1.3037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -3.9572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -3.3804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -4.6379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -1.9844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -4.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -5.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -2.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028   -4.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -3.3342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -5.9878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604   -5.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -6.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410   -4.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3179   -6.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9755   -4.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -7.3491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754   -6.7723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -8.0298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2561   -5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330   -7.4530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792   -8.7105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137   -6.0570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0905   -8.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2368   -9.3797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597   -6.7261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3481   -8.7797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4943  -10.0373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6056   -9.4835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7519  -10.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2863   -8.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8632  -10.1526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1207   -9.2874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7783   -7.8914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5744   -9.2181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
((Perfluorotetradecyl)methyl)oxirane

>  <INPUT>
DTXSID00881139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881139

>  <PREFERRED_NAME>
((Perfluorotetradecyl)methyl)oxirane

>  <CASRN>
94158-67-5

>  <INCHIKEY>
WCTXFFMYNHVNSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Nonacosafluoropentadecyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C17H5F29O/c18-4(19,1-3-2-47-3)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C17H5F29O

>  <AVERAGE_MASS>
776.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
775.987731508

>  <MOL_FILE>
MOL_FILE

$$$$
(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -1.3498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    0.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.7180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    0.2209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -1.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.7916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -3.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -3.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -4.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID20896301

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896301

>  <PREFERRED_NAME>
(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene

>  <CASRN>
378-34-7

>  <INCHIKEY>
CHPJUEBSVFTIRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C9H5F7

>  <AVERAGE_MASS>
246.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
246.027947302

>  <MOL_FILE>
MOL_FILE

$$$$
(1,1,1,5,5,6,6,7,7,7-Decafluorohept-3-yn-2-ylidene)cyclopentane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.6649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -1.9144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.7222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.4815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.7626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    0.3668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -3.6109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.6109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475    1.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.9865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -4.9865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    2.6022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -0.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    2.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    3.4504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1733    0.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    2.9117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    3.7599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    4.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113    1.6622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
(1,1,1,5,5,6,6,7,7,7-Decafluorohept-3-yn-2-ylidene)cyclopentane

>  <INPUT>
DTXSID30895683

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895683

>  <PREFERRED_NAME>
(1,1,1,5,5,6,6,7,7,7-Decafluorohept-3-yn-2-ylidene)cyclopentane

>  <CASRN>
139226-05-4

>  <INCHIKEY>
MMHLDEGBUZDZPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
(1,1,1,5,5,6,6,7,7,7-Decafluorohept-3-yn-2-ylidene)cyclopentane

>  <SMILES>
FC(F)(F)C(C#CC(F)(F)C(F)(F)C(F)(F)F)=C1CCCC1

>  <INCHI_STRING>
InChI=1S/C12H8F10/c13-9(14,11(18,19)12(20,21)22)6-5-8(10(15,16)17)7-3-1-2-4-7/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8F10

>  <AVERAGE_MASS>
342.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.046631888

>  <MOL_FILE>
MOL_FILE

$$$$
(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate
Actelion Java MolfileCreator 1.0

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.0723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.0723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5434   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -1.3987   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.4107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    2.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -2.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -2.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    1.4831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    3.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    3.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -3.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -3.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    2.8215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    4.6422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -4.1719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    2.8938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693    4.2322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5127    4.3046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843    5.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8277    5.7153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6115    7.0537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1548    7.1260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9386    8.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4819    8.5368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5543   10.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5543    7.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0253    8.6091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0977   10.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0977    7.2104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5687    8.6815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6410   10.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6410    7.2828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1121    8.7538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1844   10.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1844    7.3551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6554    8.8262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7278   10.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7278    7.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1988    8.8985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7422    8.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2712   10.4419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2712    7.4998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate

>  <INPUT>
DTXSID20158476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20158476

>  <PREFERRED_NAME>
(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate

>  <CASRN>
134051-91-5

>  <INCHIKEY>
NENILPRVDJSLAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecyl bis[(morpholin-4-yl)]phosphinate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2

>  <MOLECULAR_FORMULA>
C25H38F13N2O4P

>  <AVERAGE_MASS>
708.542

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
708.236160829

>  <MOL_FILE>
MOL_FILE

$$$$
(11-(F-Octyl)undecyl) dimorpholinophosphoramidate
Actelion Java MolfileCreator 1.0

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.0724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    0.0724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.3990   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5437   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.4111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -2.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -2.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    2.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    2.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -3.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -3.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    3.8594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    3.8594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    2.8222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -4.1729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    4.6433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    4.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5147    4.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2986    5.6443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8424    5.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142    7.0554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1580    7.1277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9419    8.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4856    8.5388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5580   10.0826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5580    7.1398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0294    8.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1018   10.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1018    7.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5731    8.6835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6455   10.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6455    7.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1169    8.7559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1892   10.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1892    7.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6606    8.8283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7330   10.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7330    7.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2044    8.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2767   10.4444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2767    7.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7481    8.9730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8205   10.5167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8205    7.5740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2918    9.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8356    9.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3642   10.5891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3642    7.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
(11-(F-Octyl)undecyl) dimorpholinophosphoramidate

>  <INPUT>
DTXSID80158477

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80158477

>  <PREFERRED_NAME>
(11-(F-Octyl)undecyl) dimorpholinophosphoramidate

>  <CASRN>
134051-92-6

>  <INCHIKEY>
SIGZHCRJKAFRED-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl bis[(morpholin-4-yl)]phosphinate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2

>  <MOLECULAR_FORMULA>
C27H38F17N2O4P

>  <AVERAGE_MASS>
808.558

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
808.229773481

>  <MOL_FILE>
MOL_FILE

$$$$
(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate
Actelion Java MolfileCreator 1.0

 36 39  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.3885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.2509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    2.8646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.2127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    2.9396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    1.6887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    4.3407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    1.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    4.4157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    3.1648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    0.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    3.2399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319    2.0015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.4407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449    0.7505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830    3.8778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3215    2.3142   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346    3.6276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4216    5.0912   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5856    3.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732    5.1413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3480    2.0890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0492    3.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1368    5.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    2.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003    3.3650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2626    1.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    4.9661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9513    3.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  1  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate

>  <INPUT>
DTXSID00897477

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897477

>  <PREFERRED_NAME>
(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate

>  <CASRN>
120623-45-2

>  <INCHIKEY>
SKCZEAZINGMGHC-KOVVAJLHSA-N

>  <IUPAC_NAME>
3-[(Trimethylsilyl)oxy]estra-1(10),2,4-trien-17beta-yl heptafluorobutanoate

>  <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O[Si](C)(C)C)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H31F7O3Si/c1-22-12-11-17-16-8-6-15(35-36(2,3)4)13-14(16)5-7-18(17)19(22)9-10-20(22)34-21(33)23(26,27)24(28,29)25(30,31)32/h6,8,13,17-20H,5,7,9-12H2,1-4H3/t17-,18-,19+,20+,22+/m1/s1

>  <MOLECULAR_FORMULA>
C25H31F7O3Si

>  <AVERAGE_MASS>
540.594

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
540.193068534

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhex-1-ene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.4406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -2.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -2.3667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.4807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.0231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.5901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.3913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.9583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    2.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    3.7596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    4.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    5.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    3.6116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    5.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhex-1-ene

>  <INPUT>
DTXSID60896688

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896688

>  <PREFERRED_NAME>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhex-1-ene

>  <CASRN>
62949-64-8

>  <INCHIKEY>
AXAYXKXNUQHQFZ-IHWYPQMZSA-N

>  <IUPAC_NAME>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhex-1-ene

>  <SMILES>
CO\C(F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O/c1-19-3(9)2(8)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3/b3-2-

>  <MOLECULAR_FORMULA>
C7H3F11O

>  <AVERAGE_MASS>
312.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluorohex-1-ene
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    3.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.9964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    4.0290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    4.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    3.3394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    5.3720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    6.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    4.6703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    6.7150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    8.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    7.5014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    6.0133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluorohex-1-ene

>  <INPUT>
DTXSID80895214

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895214

>  <PREFERRED_NAME>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluorohex-1-ene

>  <CASRN>
391199-64-7

>  <INCHIKEY>
XBCWZRARCMLNAN-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1E)-1,2,3,3,4,4,5,5,6,6,6-Undecafluorohex-1-ene

>  <SMILES>
F\C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11/c7-1-2(8)3(9,10)4(11,12)5(13,14)6(15,16)17/h1H/b2-1+

>  <MOLECULAR_FORMULA>
C6HF11

>  <AVERAGE_MASS>
282.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.990259825

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.4362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    2.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    4.1729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    2.1600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    3.6414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    3.5283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    5.0097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.4087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID30896296

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896296

>  <PREFERRED_NAME>
(1E)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene

>  <CASRN>
14149-41-8

>  <INCHIKEY>
SKQJYUPAFGVYKS-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1E)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene

>  <SMILES>
F\C=C\C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F8/c6-2-1-3(7,4(8,9)10)5(11,12)13/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C5H2F8

>  <AVERAGE_MASS>
214.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
214.002875368

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.2396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -1.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -2.4793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -3.2055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -3.7189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.9050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -4.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -4.9585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -4.8834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -6.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -6.1230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -7.3627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -7.2876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -8.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

>  <INPUT>
DTXSID00895615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895615

>  <PREFERRED_NAME>
(1E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

>  <CASRN>
170118-61-3

>  <INCHIKEY>
FZHOYNJTYKXPSU-ONEGZZNKSA-N

>  <IUPAC_NAME>
(1E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

>  <SMILES>
CCO\C=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-2-17-4-3-5(16)6(9,10)7(11,12)8(13,14)15/h3-4H,2H2,1H3/b4-3+

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butan-1-imine
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -4.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -6.5405   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -7.9968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -8.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389  -10.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323  -10.8841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960  -10.8841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077  -12.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714  -12.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648  -13.0559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butan-1-imine

>  <INPUT>
DTXSID20340298

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20340298

>  <PREFERRED_NAME>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butan-1-imine

>  <CASRN>
29723-32-8

>  <INCHIKEY>
ZMEUDXSOKSBVSN-DNTJNYDQSA-N

>  <IUPAC_NAME>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butan-1-imine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)\C=N\CCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H10F7N/c13-10(14,11(15,16)12(17,18)19)8-20-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b20-8+

>  <MOLECULAR_FORMULA>
C12H10F7N

>  <AVERAGE_MASS>
301.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.070146467

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-phenylbutan-1-imine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -6.5436   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -8.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -8.7164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -8.7164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404  -10.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029  -10.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970  -10.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-phenylbutan-1-imine

>  <INPUT>
DTXSID70805307

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70805307

>  <PREFERRED_NAME>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-phenylbutan-1-imine

>  <CASRN>
62765-24-6

>  <INCHIKEY>
ZLEJZFMXNQLLHM-NGYBGAFCSA-N

>  <IUPAC_NAME>
(1E)-2,2,3,3,4,4,4-Heptafluoro-N-phenylbutan-1-imine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)\C=N\C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H6F7N/c11-8(12,9(13,14)10(15,16)17)6-18-7-4-2-1-3-5-7/h1-6H/b18-6+

>  <MOLECULAR_FORMULA>
C10H6F7N

>  <AVERAGE_MASS>
273.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
273.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-3,4,4,4-Tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    0.7817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    0.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.5412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395    0.1563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    2.3932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.5412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -1.2387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    0.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    3.1748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.1748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    3.9325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-3,4,4,4-Tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID10896739

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896739

>  <PREFERRED_NAME>
(1E)-3,4,4,4-Tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <CASRN>
24716-84-5

>  <INCHIKEY>
YSIHFHRTEHLZRU-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1E)-3,4,4,4-Tetrafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <SMILES>
FC(F)(F)C(F)(\C=C\I)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C5H2F7I

>  <AVERAGE_MASS>
321.964

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.90894

>  <MOL_FILE>
MOL_FILE

$$$$
(1E)-4,4,5,5,6,6,6-Heptafluoro-1-iodo-3,3-bis(trifluoromethyl)-1-hexene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    2.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    2.5099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    4.7381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    4.5177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    1.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    3.3057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    5.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    4.2851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    5.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    6.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    3.3057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    5.3136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    4.1015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    6.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    6.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.9052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    4.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    7.4684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
(1E)-4,4,5,5,6,6,6-Heptafluoro-1-iodo-3,3-bis(trifluoromethyl)-1-hexene

>  <INPUT>
DTXSID10344962

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10344962

>  <PREFERRED_NAME>
(1E)-4,4,5,5,6,6,6-Heptafluoro-1-iodo-3,3-bis(trifluoromethyl)-1-hexene

>  <CASRN>
126681-21-8

>  <INCHIKEY>
WSFZYWPCOFAVSE-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1E)-4,4,5,5,6,6,6-Heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(\C=C\I)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C8H2F13I

>  <AVERAGE_MASS>
471.988

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.89936

>  <MOL_FILE>
MOL_FILE

$$$$
(1H,1H,2H,2H-perfluorooctyl)triacetoxysilane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.1081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    2.3396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.1332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -3.5216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.3282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    3.8993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.6450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.4988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    2.7661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.0601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -2.4736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.4874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -2.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    0.5727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -0.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797   -2.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    0.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -0.8408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6395    0.7189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6395   -2.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -0.7677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1992    0.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1992   -2.1812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6858   -0.6946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589   -2.1081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2455   -0.6215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
(1H,1H,2H,2H-perfluorooctyl)triacetoxysilane

>  <INPUT>
DTXSID40893519

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893519

>  <PREFERRED_NAME>
(1H,1H,2H,2H-perfluorooctyl)triacetoxysilane

>  <CASRN>
1034681-41-8

>  <INCHIKEY>
CROPQCLMPPCGNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriyl triacetate

>  <SMILES>
CC(=O)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(C)=O)OC(C)=O

>  <INCHI_STRING>
InChI=1S/C14H13F13O6Si/c1-6(28)31-34(32-7(2)29,33-8(3)30)5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C14H13F13O6Si

>  <AVERAGE_MASS>
552.316

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.027380793

>  <MOL_FILE>
MOL_FILE

$$$$
(1H,1H-Perfluoro-12-methyltridecyl)oxirane
Actelion Java MolfileCreator 1.0

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -1.2526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.9199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    0.1405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -2.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -1.1121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -3.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -3.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -4.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.8565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -4.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -1.8029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -4.6242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -3.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -2.4701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -5.1159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -4.5423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -3.1491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -5.7949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -5.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -6.4856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475   -3.8398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -5.9120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -4.5188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -7.1646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -6.6027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -5.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192   -7.8553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264   -7.2817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   -8.5343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8522   -5.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3790   -7.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5362   -9.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -6.5675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317   -8.6514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341   -7.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7888   -9.9040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8843   -9.3772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750   -7.9841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0414  -10.6298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369  -10.0562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896   -9.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0569   -7.8202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8412   -9.1430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
(1H,1H-Perfluoro-12-methyltridecyl)oxirane

>  <INPUT>
DTXSID00880465

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880465

>  <PREFERRED_NAME>
(1H,1H-Perfluoro-12-methyltridecyl)oxirane

>  <CASRN>
54009-78-8

>  <INCHIKEY>
DIDOQTSWDGCVSY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Tetracosafluoro-12-(trifluoromethyl)tridecyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C16H5F27O/c17-4(18,1-3-2-44-3)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C16H5F27O

>  <AVERAGE_MASS>
726.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
725.990925182

>  <MOL_FILE>
MOL_FILE

$$$$
(1H,1H-Perfluoro-14-methylpentadecyl)oxirane
Actelion Java MolfileCreator 1.0

 50 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.0350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.1206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    3.5072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    3.5072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    4.8937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    4.8937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    2.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.4894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    2.1439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    1.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -1.1535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.5942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532    0.7923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -2.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    0.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709   -1.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467   -0.5709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320   -3.2042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176   -2.6333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   -3.8800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -1.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644   -3.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254   -4.5558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402   -1.9225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4111   -4.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5722   -5.2549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0985   -2.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6578   -4.6840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073   -5.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3453   -3.2974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9046   -5.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0656   -6.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5804   -3.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1513   -6.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8737   -4.6607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -7.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   -6.7347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6448   -5.8958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3089   -4.5092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0896   -5.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
(1H,1H-Perfluoro-14-methylpentadecyl)oxirane

>  <INPUT>
DTXSID80880463

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880463

>  <PREFERRED_NAME>
(1H,1H-Perfluoro-14-methylpentadecyl)oxirane

>  <CASRN>
54009-77-7

>  <INCHIKEY>
FPGGDOYJDKTVNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-Octacosafluoro-14-(trifluoromethyl)pentadecyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C18H5F31O

>  <AVERAGE_MASS>
826.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
825.984537834

>  <MOL_FILE>
MOL_FILE

$$$$
(1H,1H-Perfluoro-16-methylheptadecyl)oxirane
Actelion Java MolfileCreator 1.0

 56 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.8442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    2.2396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    2.2396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -1.3367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.0788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.2630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.7622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.5093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    0.3166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.7471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.3518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -2.4155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -3.6701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -1.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.0838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091   -4.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -1.6885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -3.7522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -2.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637   -5.0068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   -4.4206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1309   -3.0252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183   -5.6752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172   -5.0889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3856   -3.6936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730   -6.3436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -5.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6520   -4.3619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276   -7.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2265   -6.4374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3823   -7.6920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8949   -5.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811   -7.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6369   -8.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1495   -5.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358   -7.7741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915   -9.0287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4042   -6.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -8.4425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6588   -7.0471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1462   -9.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2451   -9.1108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9134   -7.7155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3891  -10.3655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4997   -9.7792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1681   -8.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6555  -11.0338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7544  -10.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -9.6033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6774   -8.2079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4630   -9.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
>  <Molecule Name>
(1H,1H-Perfluoro-16-methylheptadecyl)oxirane

>  <INPUT>
DTXSID10880471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880471

>  <PREFERRED_NAME>
(1H,1H-Perfluoro-16-methylheptadecyl)oxirane

>  <CASRN>
54009-79-9

>  <INCHIKEY>
OKXFOOHGEWKLIY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-Dotriacontafluoro-16-(trifluoromethyl)heptadecyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C20H5F35O/c21-4(22,1-3-2-56-3)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C20H5F35O

>  <AVERAGE_MASS>
926.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
925.978150486

>  <MOL_FILE>
MOL_FILE

$$$$
(1R,2R)-N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine
Actelion Java MolfileCreator 1.0

 56 56  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -1.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    0.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -1.9028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -2.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.0546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -3.1523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -3.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -2.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -4.4017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -5.0551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -3.5535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -5.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -6.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -4.8029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -6.8891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -7.5425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -6.0409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -8.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -8.7919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -7.2903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -9.3880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269  -10.6374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -9.3192   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843  -10.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286  -10.4999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246  -11.8181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -9.1129   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820  -11.7493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780  -13.0676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -9.0441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223  -12.9988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026  -10.2936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141   -7.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521   -8.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -6.7974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675   -6.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4169   -6.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   -5.4104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209   -4.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -5.5709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4339   -4.0234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4972   -3.4961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466   -4.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102   -2.6364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -2.1091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -2.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865   -1.2494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8956   -0.7222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1451   -1.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086    0.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    0.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964    1.5131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8214   -0.0229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2482    2.0518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
(1R,2R)-N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine

>  <INPUT>
DTXSID60897473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897473

>  <PREFERRED_NAME>
(1R,2R)-N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine

>  <CASRN>
864149-62-2

>  <INCHIKEY>
LLSBOJTWEURFBT-PHDIDXHHSA-N

>  <IUPAC_NAME>
N,N'-[(1R,2R)-Cyclohexane-1,2-diyl]bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H12F30N2O2/c23-9(24,11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)7(55)53-5-3-1-2-4-6(5)54-8(56)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h5-6H,1-4H2,(H,53,55)(H,54,56)/t5-,6-/m1/s1

>  <MOLECULAR_FORMULA>
C22H12F30N2O2

>  <AVERAGE_MASS>
906.302

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
906.041972524

>  <MOL_FILE>
MOL_FILE

$$$$
(1R,4R)-3-(Heptafluorobutyryl)-camphor
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    0.4394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.5551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.7115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.8789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.1156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    0.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    2.5904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    1.0639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    3.0299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    4.1863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    4.3482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    4.6258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    5.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    6.8924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    3.5850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    4.8571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    6.8924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    8.2108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
(1R,4R)-3-(Heptafluorobutyryl)-camphor

>  <INPUT>
DTXSID80880448

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880448

>  <PREFERRED_NAME>
(1R,4R)-3-(Heptafluorobutyryl)-camphor

>  <CASRN>
51800-99-8

>  <INCHIKEY>
PEWOESYEGLBLNR-XGLFCGLISA-N

>  <IUPAC_NAME>
(1R,4R)-3-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <SMILES>
[H][C@@]12CC[C@@](C)(C(=O)C1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C2(C)C

>  <INCHI_STRING>
InChI=1/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/s2

>  <MOLECULAR_FORMULA>
C14H15F7O2

>  <AVERAGE_MASS>
348.261

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.096026864

>  <MOL_FILE>
MOL_FILE

$$$$
(1R,4S)-3-(2,2,3,3,4,4,4-Heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Actelion Java MolfileCreator 1.0

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -1.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.7898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    0.0778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.2840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    1.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.1556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    2.3539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    3.4044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    1.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    0.0973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    2.1594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.5058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -0.5058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143    0.9338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901    1.5563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3068    0.3307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -1.8676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0460    0.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1044    1.5952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
(1R,4S)-3-(2,2,3,3,4,4,4-Heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <INPUT>
DTXSID90886557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90886557

>  <PREFERRED_NAME>
(1R,4S)-3-(2,2,3,3,4,4,4-Heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <CASRN>
63180-06-3

>  <INCHIKEY>
KAYHPSDEMCKVKU-KBUNVGBDSA-N

>  <IUPAC_NAME>
(1R,4S)-3-(2,2,3,3,4,4,4-Heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <SMILES>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=C(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6,23H,4-5H2,1-3H3/t6-,11+/m1/s1

>  <MOLECULAR_FORMULA>
C14H15F7O2

>  <AVERAGE_MASS>
348.261

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.096026864

>  <MOL_FILE>
MOL_FILE

$$$$
(1R-trans)-N,N'-1,2-Cyclohexanediylbis(perfluorobutanamide)
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.6945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.9009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    1.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    2.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    1.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    2.8026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    3.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    3.4240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    4.7034   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    6.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    7.4085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060    6.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    7.4816   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    8.7611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    7.4816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    8.8342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    8.8342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   10.1867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    8.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   10.4670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    7.4938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    8.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   10.5401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    7.5669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    9.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    7.6522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   10.6132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    9.1266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
(1R-trans)-N,N'-1,2-Cyclohexanediylbis(perfluorobutanamide)

>  <INPUT>
DTXSID60897256

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897256

>  <PREFERRED_NAME>
(1R-trans)-N,N'-1,2-Cyclohexanediylbis(perfluorobutanamide)

>  <CASRN>
133964-60-0

>  <INCHIKEY>
BVPQBJMNLKHJNO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Cyclohexane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H12F14N2O2/c15-9(16,11(19,20)13(23,24)25)7(31)29-5-3-1-2-4-6(5)30-8(32)10(17,18)12(21,22)14(26,27)28/h5-6H,1-4H2,(H,29,31)(H,30,32)

>  <MOLECULAR_FORMULA>
C14H12F14N2O2

>  <AVERAGE_MASS>
506.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.067521916

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-1,2,3,3,3-Pentafluoro-1-(trifluoromethoxy)prop-1-ene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.3512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.4242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    2.7754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    2.7754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    2.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    1.3634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    4.3336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    4.1266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    2.0816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    3.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-1,2,3,3,3-Pentafluoro-1-(trifluoromethoxy)prop-1-ene

>  <INPUT>
DTXSID70896477

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896477

>  <PREFERRED_NAME>
(1Z)-1,2,3,3,3-Pentafluoro-1-(trifluoromethoxy)prop-1-ene

>  <CASRN>
1620992-19-9

>  <INCHIKEY>
SYLBHDWIEFOPOP-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1Z)-1,2,3,3,3-Pentafluoro-1-(trifluoromethoxy)prop-1-ene

>  <SMILES>
F\C(OC(F)(F)F)=C(/F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4F8O/c5-1(3(7,8)9)2(6)13-4(10,11)12/b2-1+

>  <MOLECULAR_FORMULA>
C4F8O

>  <AVERAGE_MASS>
216.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
215.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluoro-1-iododec-1-ene
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.5195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -1.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -2.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -3.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.5949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -3.7099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -4.3918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -2.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -4.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -5.6284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -4.1144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -6.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -6.9113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -5.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -7.4892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -8.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -6.6339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -8.7489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -9.4424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -7.8937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575  -10.0087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591  -10.6675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -9.1419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510  -11.2685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213  -12.5282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525  -11.9272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107  -10.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluoro-1-iododec-1-ene

>  <INPUT>
DTXSID00896682

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896682

>  <PREFERRED_NAME>
(1Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluoro-1-iododec-1-ene

>  <CASRN>
56184-40-8

>  <INCHIKEY>
CNVIZYKCNXLGGZ-UPHRSURJSA-N

>  <IUPAC_NAME>
(1Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluoro-1-iododec-1-ene

>  <SMILES>
F\C(I)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F19I/c11-1(2(12)30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/b2-1-

>  <MOLECULAR_FORMULA>
C10F19I

>  <AVERAGE_MASS>
607.984

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
607.87413

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-1,2,3,4,4,4-Hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.5276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.4581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -3.1422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.6001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -3.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -0.7305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.8639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -4.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -4.3944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-1,2,3,4,4,4-Hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID00896304

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896304

>  <PREFERRED_NAME>
(1Z)-1,2,3,4,4,4-Hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <CASRN>
105774-97-8

>  <INCHIKEY>
KVLZYXPNBHIUMY-UPHRSURJSA-N

>  <IUPAC_NAME>
(1Z)-1,2,3,4,4,4-Hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

>  <SMILES>
F\C(I)=C(\F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5F9I/c6-1(2(7)15)3(8,4(9,10)11)5(12,13)14/b2-1-

>  <MOLECULAR_FORMULA>
C5F9I

>  <AVERAGE_MASS>
357.945

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.8901

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-1,2-Dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    2.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.6787   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    3.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    3.1970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    4.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    1.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    3.9994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    5.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    2.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141    4.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    6.1842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    3.5920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    5.6164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    4.3944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    6.9866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801    7.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    5.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    7.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-1,2-Dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

>  <INPUT>
DTXSID00631439

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00631439

>  <PREFERRED_NAME>
(1Z)-1,2-Dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

>  <CASRN>
59665-28-0

>  <INCHIKEY>
YCJFSPFBPAMUCR-UPHRSURJSA-N

>  <IUPAC_NAME>
(1Z)-1,2-Dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\Br)=C\Br

>  <INCHI_STRING>
InChI=1S/C8HBr2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H/b2-1-

>  <MOLECULAR_FORMULA>
C8HBr2F13

>  <AVERAGE_MASS>
503.883

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.823742

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-1-(Perfluoropentanyl)-1-fluorohept-1-ene
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.4327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -2.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.2962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -3.3884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -0.7732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -2.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.9557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -1.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -4.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -3.4566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.1029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -2.0808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -4.6960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -4.1048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.8079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -2.7289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -5.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474   -4.7756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -0.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232   -5.4920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888   -3.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -6.0150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-1-(Perfluoropentanyl)-1-fluorohept-1-ene

>  <INPUT>
DTXSID20758056

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20758056

>  <PREFERRED_NAME>
(1Z)-1-(Perfluoropentanyl)-1-fluorohept-1-ene

>  <CASRN>
92610-11-2

>  <INCHIKEY>
QSMWTZRYLVVETD-SREVYHEPSA-N

>  <IUPAC_NAME>
(6Z)-1,1,1,2,2,3,3,4,4,5,5,6-Dodecafluorododec-6-ene

>  <SMILES>
CCCCC\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F12/c1-2-3-4-5-6-7(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,2-5H2,1H3/b7-6-

>  <MOLECULAR_FORMULA>
C12H12F12

>  <AVERAGE_MASS>
384.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.074738342

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N'-(2,2,3,3,4,4,4-heptafluorobutanimidoyl)butanimidamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -0.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.7271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.5851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.0692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.9850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -3.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -2.6428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.7888   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -4.0969   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475   -2.4466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.9007   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054   -1.5926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630   -0.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   -2.8505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0633   -0.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    0.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327   -1.9965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3213    0.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792    0.9809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906   -1.1425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    1.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N'-(2,2,3,3,4,4,4-heptafluorobutanimidoyl)butanimidamide

>  <INPUT>
DTXSID90328947

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90328947

>  <PREFERRED_NAME>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N'-(2,2,3,3,4,4,4-heptafluorobutanimidoyl)butanimidamide

>  <CASRN>
648-13-5

>  <INCHIKEY>
BDVIKRZPWOTDRP-UHFFFAOYSA-N

>  <IUPAC_NAME>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N'-(2,2,3,3,4,4,4-heptafluorobutanimidoyl)butanimidamide

>  <SMILES>
N\C(=N/C(=N)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F14N3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22/h(H3,23,24,25)

>  <MOLECULAR_FORMULA>
C8H3F14N3

>  <AVERAGE_MASS>
407.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.010341391

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.7869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.0861   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -1.3402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    3.9346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -2.0411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -2.0411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    4.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    5.5084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -3.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330   -1.2419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -3.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    7.0823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    5.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    5.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -4.1682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -5.5945   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -6.2954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride

>  <INPUT>
DTXSID30700420

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30700420

>  <PREFERRED_NAME>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride

>  <CASRN>
923569-77-1

>  <INCHIKEY>
DQIJQQYCIDPTKA-NKVSQWTQSA-N

>  <IUPAC_NAME>
(1Z)-2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride

>  <SMILES>
COC1=CC(C)=C(C=C1)\N=C(/Cl)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9ClF7NO/c1-6-5-7(22-2)3-4-8(6)21-9(13)10(14,15)11(16,17)12(18,19)20/h3-5H,1-2H3/b21-9-

>  <MOLECULAR_FORMULA>
C12H9ClF7NO

>  <AVERAGE_MASS>
351.65

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.0260888

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-4,4,5,5,6,6,6-Heptafluoro-1-(phenylamino)-1-hexen-3-one
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.5616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    0.4680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    3.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    2.5940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    4.1049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.5377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    3.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    5.1746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    3.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    5.1880   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    6.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010    5.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371    7.6081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    6.2844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    8.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306    7.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-4,4,5,5,6,6,6-Heptafluoro-1-(phenylamino)-1-hexen-3-one

>  <INPUT>
DTXSID80784750

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80784750

>  <PREFERRED_NAME>
(1Z)-4,4,5,5,6,6,6-Heptafluoro-1-(phenylamino)-1-hexen-3-one

>  <CASRN>
34648-00-5

>  <INCHIKEY>
XFHCDUPPKDNJDY-SREVYHEPSA-N

>  <IUPAC_NAME>
(1Z)-1-Anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)\C=C/NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)6-7-20-8-4-2-1-3-5-8/h1-7,20H/b7-6-

>  <MOLECULAR_FORMULA>
C12H8F7NO

>  <AVERAGE_MASS>
315.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
(1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    0.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    0.8860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -1.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    2.4832   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    0.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -1.2728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -3.5189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    2.5705   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    4.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -4.2302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    4.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    6.4763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    6.5512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    6.5512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    8.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.6708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    8.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    8.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
(1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

>  <INPUT>
DTXSID60701107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60701107

>  <PREFERRED_NAME>
(1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

>  <CASRN>
923569-78-2

>  <INCHIKEY>
ZSKDAYLWELBABO-AFPJDJCSSA-N

>  <IUPAC_NAME>
(1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

>  <SMILES>
COC1=CC(CBr)=C(C=C1)\N=C(/Cl)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3/b22-9-

>  <MOLECULAR_FORMULA>
C12H8BrClF7NO

>  <AVERAGE_MASS>
430.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.936602

>  <MOL_FILE>
MOL_FILE

$$$$
(1r,4r)-4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -8.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -10.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
(1r,4r)-4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid

>  <INPUT>
DTXSID70896699

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896699

>  <PREFERRED_NAME>
(1r,4r)-4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid

>  <CASRN>
88951-23-9

>  <INCHIKEY>
XHYURWMFYFFMBL-IZLXSQMJSA-N

>  <IUPAC_NAME>
(1r,4r)-4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid

>  <SMILES>
OC(=O)[C@H]1CC[C@@H](CC1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H11F7O2/c11-8(12,9(13,14)10(15,16)17)6-3-1-5(2-4-6)7(18)19/h5-6H,1-4H2,(H,18,19)/t5-,6-

>  <MOLECULAR_FORMULA>
C10H11F7O2

>  <AVERAGE_MASS>
296.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.064726735

>  <MOL_FILE>
MOL_FILE

$$$$
(1r,4r)-4-(Nonafluorobutyl)cyclohexane-1-carboxylic acid
Actelion Java MolfileCreator 1.0

 22 22  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -10.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793  -11.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755  -12.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660  -12.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
(1r,4r)-4-(Nonafluorobutyl)cyclohexane-1-carboxylic acid

>  <INPUT>
DTXSID30896711

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896711

>  <PREFERRED_NAME>
(1r,4r)-4-(Nonafluorobutyl)cyclohexane-1-carboxylic acid

>  <CASRN>
88951-25-1

>  <INCHIKEY>
IVISRMWAKRCKHH-IZLXSQMJSA-N

>  <IUPAC_NAME>
(1r,4r)-4-(Nonafluorobutyl)cyclohexane-1-carboxylic acid

>  <SMILES>
OC(=O)[C@H]1CC[C@@H](CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H11F9O2/c12-8(13,6-3-1-5(2-4-6)7(21)22)9(14,15)10(16,17)11(18,19)20/h5-6H,1-4H2,(H,21,22)/t5-,6-

>  <MOLECULAR_FORMULA>
C11H11F9O2

>  <AVERAGE_MASS>
346.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.061533061

>  <MOL_FILE>
MOL_FILE

$$$$
(1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide
Actelion Java MolfileCreator 1.0

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -8.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -10.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024  -10.9188   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
(1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide

>  <INPUT>
DTXSID20896705

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896705

>  <PREFERRED_NAME>
(1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide

>  <CASRN>
88951-18-2

>  <INCHIKEY>
BMXVWOGRMNOISH-OLQVQODUSA-N

>  <IUPAC_NAME>
(1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide

>  <SMILES>
NC(=O)[C@H]1CC[C@H](CC1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H12F7NO/c11-8(12,9(13,14)10(15,16)17)6-3-1-5(2-4-6)7(18)19/h5-6H,1-4H2,(H2,18,19)/t5-,6+

>  <MOLECULAR_FORMULA>
C10H12F7NO

>  <AVERAGE_MASS>
295.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
(1s,4s)-4-(Nonafluorobutyl)cyclohexane-1-carboxamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -10.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793  -11.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660  -12.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755  -12.3649   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
(1s,4s)-4-(Nonafluorobutyl)cyclohexane-1-carboxamide

>  <INPUT>
DTXSID10896714

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896714

>  <PREFERRED_NAME>
(1s,4s)-4-(Nonafluorobutyl)cyclohexane-1-carboxamide

>  <CASRN>
88951-20-6

>  <INCHIKEY>
GCSSQLSSPUPLPE-OLQVQODUSA-N

>  <IUPAC_NAME>
(1s,4s)-4-(Nonafluorobutyl)cyclohexane-1-carboxamide

>  <SMILES>
NC(=O)[C@H]1CC[C@H](CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H12F9NO/c12-8(13,6-3-1-5(2-4-6)7(21)22)9(14,15)10(16,17)11(18,19)20/h5-6H,1-4H2,(H2,21,22)/t5-,6+

>  <MOLECULAR_FORMULA>
C11H12F9NO

>  <AVERAGE_MASS>
345.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.077517477

>  <MOL_FILE>
MOL_FILE

$$$$
(2,2,2-Tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)dimethylsilane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.7033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -1.2215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -0.6046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.8884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784   -1.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108    0.7650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -1.8261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    2.2580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.3331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.6904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480   -0.5059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    2.1346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -3.0476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    3.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.4689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    2.4924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2175   -1.2092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    3.5042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -4.2692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    3.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.2709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    3.2944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2916   -2.6405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5871   -0.4072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    3.5782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062    4.8738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -4.1951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -5.4907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    4.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    2.0729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507    4.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9567   -1.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    6.2434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -6.7122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540    2.8749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487    5.4660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    4.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    5.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755    3.6769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    6.2680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
(2,2,2-Tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)dimethylsilane

>  <INPUT>
DTXSID50241209

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50241209

>  <PREFERRED_NAME>
(2,2,2-Tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)dimethylsilane

>  <CASRN>
94237-11-3

>  <INCHIKEY>
CPXPPNIUDAIOKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-({[Dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy}methyl)-2-{[(prop-2-enoyl)oxy]methyl}propane-1,3-diyl diprop-2-enoate

>  <SMILES>
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C24H27F13O7Si/c1-6-15(38)41-11-18(12-42-16(39)7-2,13-43-17(40)8-3)14-44-45(4,5)10-9-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-8H,1-3,9-14H2,4-5H3

>  <MOLECULAR_FORMULA>
C24H27F13O7Si

>  <AVERAGE_MASS>
702.537

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
702.131845863

>  <MOL_FILE>
MOL_FILE

$$$$
(2,2,3,3,4,4,4-Heptafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.9585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -1.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    0.0350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -2.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -2.0517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -2.7162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -4.1851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -4.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -4.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -6.3418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -6.3418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -7.0296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
(2,2,3,3,4,4,4-Heptafluorobutyl)benzene

>  <INPUT>
DTXSID20895253

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895253

>  <PREFERRED_NAME>
(2,2,3,3,4,4,4-Heptafluorobutyl)benzene

>  <CASRN>
81664-99-5

>  <INCHIKEY>
MKCLKYVGKLMDNW-UHFFFAOYSA-N

>  <IUPAC_NAME>
(2,2,3,3,4,4,4-Heptafluorobutyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H7F7/c11-8(12,9(13,14)10(15,16)17)6-7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C10H7F7

>  <AVERAGE_MASS>
260.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
260.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    1.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    2.2830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.6621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    3.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    5.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    3.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    5.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.9619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.3409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -0.2781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.6804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -0.9387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    1.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -1.5993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -1.0314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748   -1.6920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -2.9320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353   -0.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -2.3525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -1.5181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -0.1391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3918   -1.4486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane

>  <INPUT>
DTXSID60880421

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880421

>  <PREFERRED_NAME>
(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane

>  <CASRN>
41925-33-1

>  <INCHIKEY>
ZFJPGQQBBNLQOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C12H5F19O

>  <AVERAGE_MASS>
526.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
526.003699878

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxyethyl)-3-((perfluorooctyl)-2-hydroxypropyl)aminopropyldimethylammonium hydroxide
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.6865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.9112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.4229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -2.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.5866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -1.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -2.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -2.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -0.4743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    0.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -1.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -2.4464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -2.4464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620   -0.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    1.0360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    1.0360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102   -1.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216   -2.3340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864   -2.3340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583   -0.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065   -0.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4316   -2.4464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7546   -0.1373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0028   -0.8737   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2509   -0.0374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991   -0.7614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7473    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9954   -0.6490   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2436    0.1872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7318   -1.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1716   -1.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   -0.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7523    0.2996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6775    1.8972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0130   -0.4369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  34   1  41  -1
M  END
>  <Molecule Name>
(2-Carboxyethyl)-3-((perfluorooctyl)-2-hydroxypropyl)aminopropyldimethylammonium hydroxide

>  <INPUT>
DTXSID20881030

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881030

>  <PREFERRED_NAME>
(2-Carboxyethyl)-3-((perfluorooctyl)-2-hydroxypropyl)aminopropyldimethylammonium hydroxide

>  <CASRN>
93776-14-8

>  <INCHIKEY>
IYAILADQVOJMHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[{3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)amino]propyl}(dimethyl)azaniumyl]propanoate

>  <SMILES>
C[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O

>  <INCHI_STRING>
InChI=1/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C19H23F17N2O3

>  <AVERAGE_MASS>
650.377

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.14372138

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.0195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.9088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -1.2370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.6914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -0.4796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    2.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    2.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    3.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    1.0603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.3029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    1.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -1.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -0.3282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -1.7166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033    1.2117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656    0.4544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1539    1.9943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -1.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4161   -0.1767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5045   -1.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5045    1.3632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7541    0.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8424    2.1458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8424   -0.7826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1047   -0.0252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930   -1.4137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930    1.5147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4426    0.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5310    2.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5310   -0.6311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7932    0.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8815   -1.2622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8815    1.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1311    0.9088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2195    2.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2195   -0.4796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4691    0.2777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8197    1.0350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8954    2.5749   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1576    0.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5082    1.1865   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8461    0.5680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1967    1.3253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5346    0.6942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8852    1.4515   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2232    2.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9609    0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9609    2.9915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5737    1.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.9117    2.3603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0000    3.9002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2623    1.7419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  CHG  2  49   1  56  -1
M  END
>  <Molecule Name>
(2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <INPUT>
DTXSID80881031

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881031

>  <PREFERRED_NAME>
(2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <CASRN>
93776-15-9

>  <INCHIKEY>
CUFYORGVHPVESH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[Dimethyl(3-{[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino}propyl)azaniumyl]propanoate

>  <SMILES>
C[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC([O-])=O

>  <INCHI_STRING>
InChI=1/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C24H23F27N2O3

>  <AVERAGE_MASS>
900.416

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
900.12775301

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    0.1475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.7782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    3.8230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    3.5895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    4.8679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    3.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    5.3965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    2.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    4.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    4.4008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    3.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    5.7899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    5.1998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    6.5889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    3.9583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    6.0111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683    4.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    7.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    6.8225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    8.2115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    5.5809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    7.6461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    6.4045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394    9.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923    8.4574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810    9.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7930    7.2158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3339    9.2687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346    8.0272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349   10.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5755   10.0800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8170    9.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7433    7.9288   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0586   10.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3002    9.4900   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5417   10.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833    9.6006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0249   10.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2664    9.7113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5080    9.0106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671   11.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4428    8.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7496    9.8219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9911    9.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9174    7.6707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2327    9.9325   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  2  43   1  50  -1
M  END
>  <Molecule Name>
(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <INPUT>
DTXSID90881062

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881062

>  <PREFERRED_NAME>
(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <CASRN>
93777-12-9

>  <INCHIKEY>
STUDPFBKDMTGFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3-{[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino}propyl)(dimethyl)azaniumyl]propanoate

>  <SMILES>
[H]N(CCC[N+](C)(C)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C22H23F23N2O3

>  <AVERAGE_MASS>
800.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
800.134140358

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxylatoethyl)-3-((perfluorodecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.6538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -1.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -2.5787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -2.0824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -3.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -2.7725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -3.9710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -1.4286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -3.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292   -4.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062   -2.1187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0631   -4.1647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8501   -2.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730   -5.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4070   -4.8548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1939   -3.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -6.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7508   -5.5449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607   -6.7435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5378   -4.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947   -6.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4046   -7.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8816   -4.9033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4385   -6.9372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2255   -5.5933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7485   -8.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7824   -7.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1262   -6.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1989   -5.2907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4701   -7.5304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8140   -6.7556   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1578   -7.4457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5017   -6.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8455   -7.3488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1894   -6.5619   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5332   -5.7749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4872   -5.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9763   -7.7605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8771   -6.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2209   -5.6781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2936   -4.1284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5648   -6.3682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2  40   1  47  -1
M  END
>  <Molecule Name>
(2-Carboxylatoethyl)-3-((perfluorodecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <INPUT>
DTXSID10881029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881029

>  <PREFERRED_NAME>
(2-Carboxylatoethyl)-3-((perfluorodecyl)-2-hydroxypropyl)aminopropyldimethylammonium

>  <CASRN>
93776-13-7

>  <INCHIKEY>
RONIKGBQXOKGOO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[{3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl)amino]propyl}(dimethyl)azaniumyl]propanoate

>  <SMILES>
[H]N(CCC[N+](C)(C)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C21H23F21N2O3

>  <AVERAGE_MASS>
750.392

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
750.137334032

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxylatoethyl)dimethyl(((perfluorododecyl)-2-hydroxypropyl)amino)propylammonium
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.6925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.8953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -2.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -2.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -3.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -2.7700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -3.9728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840   -1.4215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428   -3.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325   -2.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -4.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -4.1550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989   -5.3578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4400   -4.8476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2175   -3.4990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -6.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7885   -5.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783   -4.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0960   -6.7428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1371   -6.2326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446   -7.4354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9268   -4.8840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4857   -6.9251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7932   -8.1279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2754   -5.5765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343   -7.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6240   -6.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1417   -8.8325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1828   -8.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9604   -6.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4903   -9.5250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5314   -9.0148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8800   -8.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9529   -6.6699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2285   -8.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5771   -8.1400   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9257   -8.8325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2742   -8.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6228   -8.7353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9714   -7.9578   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3199   -7.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7611   -9.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6685   -7.8606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0686  -10.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0171   -7.0709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0900   -5.5158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -32.3656   -7.7634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Molecule Name>
(2-Carboxylatoethyl)dimethyl(((perfluorododecyl)-2-hydroxypropyl)amino)propylammonium

>  <INPUT>
DTXSID80881016

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881016

>  <PREFERRED_NAME>
(2-Carboxylatoethyl)dimethyl(((perfluorododecyl)-2-hydroxypropyl)amino)propylammonium

>  <CASRN>
93776-12-6

>  <INCHIKEY>
ZPJOKRFOGKCNBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethyl{3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl}azaniumyl)propanoate

>  <SMILES>
[H]N(CCC[N+]([H])(CC)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53)

>  <MOLECULAR_FORMULA>
C23H23F25N2O3

>  <AVERAGE_MASS>
850.408

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
850.130946684

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Carboxylatoethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -1.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.6901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -1.3117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.2270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -1.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    0.3027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -1.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -1.0847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    1.9928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783    0.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026   -1.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026    2.0684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    0.5297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657   -0.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    2.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044    0.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233    2.0054   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4359   -0.6432   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -0.5676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179   -1.8162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0809   -1.7405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7998   -2.9892   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5188   -4.2378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3999   -3.7081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0485   -2.1693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   -4.1621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7133   -5.4108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8935   -6.6594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1764   -5.3351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  2  29   1  36  -1
M  END
>  <Molecule Name>
(2-Carboxylatoethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium

>  <INPUT>
DTXSID00880208

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880208

>  <PREFERRED_NAME>
(2-Carboxylatoethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium

>  <CASRN>
5158-52-1

>  <INCHIKEY>
JREGIWWPXUQSBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Dimethyl{3-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl}azaniumyl)propanoate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O

>  <INCHI_STRING>
InChI=1S/C16H17F15N2O3/c1-33(2,7-4-8(34)35)6-3-5-32-9(36)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-7H2,1-2H3,(H-,32,34,35,36)

>  <MOLECULAR_FORMULA>
C16H17F15N2O3

>  <AVERAGE_MASS>
570.299

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.09996486

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Naphthalenyl)perfluorobutanamide
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    2.6428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.0927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    3.4081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.9208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    2.8700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    4.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    1.6981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    3.6472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    5.1779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    2.9656   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    3.7310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586    3.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    5.2616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860    3.8266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    6.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577    5.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9133    3.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9851    6.1346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2407    3.9223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3125    5.4410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Molecule Name>
(2-Naphthalenyl)perfluorobutanamide

>  <INPUT>
DTXSID00897033

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897033

>  <PREFERRED_NAME>
(2-Naphthalenyl)perfluorobutanamide

>  <CASRN>
582-00-3

>  <INCHIKEY>
FJLOSCMSQHIRBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(naphthalen-2-yl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC2=CC=CC=C2C=C1

>  <INCHI_STRING>
InChI=1S/C14H8F7NO/c15-12(16,13(17,18)14(19,20)21)11(23)22-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H8F7NO

>  <AVERAGE_MASS>
339.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
(2-Perfluorooctylethyl)isopropoxycarbonyloxyiminophenylacetonitrile
Actelion Java MolfileCreator 1.0

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.6485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -1.2971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -2.5373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -1.9456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -3.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -2.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -1.2288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -3.8457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -3.2541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7256   -1.8773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -4.4942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603   -3.9026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1023   -2.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6118   -5.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6370   -4.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4790   -3.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9885   -5.7913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0138   -5.1997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8557   -3.8230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3652   -6.4399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3905   -5.8482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4587   -7.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8355   -7.9304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2122   -8.5789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6774   -6.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1755   -9.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2804  -10.0125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0403  -10.6610   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6572  -10.6610   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7254  -12.0946   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1021  -12.7432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4789  -11.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1704  -14.1768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8556  -11.0593   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9302  -14.8253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5471  -14.8253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9985  -16.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6154  -16.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3752  -16.9075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  3  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
(2-Perfluorooctylethyl)isopropoxycarbonyloxyiminophenylacetonitrile

>  <INPUT>
DTXSID00698325

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00698325

>  <PREFERRED_NAME>
(2-Perfluorooctylethyl)isopropoxycarbonyloxyiminophenylacetonitrile

>  <CASRN>
350716-42-6

>  <INCHIKEY>
NFEFLNJWJYPWIZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[({[(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-yl)oxy]carbonyl}oxy)imino](phenyl)acetonitrile

>  <SMILES>
CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)ON=C(C#N)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C22H15F17N2O3/c1-14(2,43-13(42)44-41-12(10-40)11-6-4-3-5-7-11)8-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7H,8-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C22H15F17N2O3

>  <AVERAGE_MASS>
678.346

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
678.081121122

>  <MOL_FILE>
MOL_FILE

$$$$
(2-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    1.3798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.2430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.6500   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -2.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    2.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.7483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -2.7483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    3.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.5544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -4.1851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -1.8930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -4.1851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    3.9342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.3114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    3.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -4.8351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    4.2535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    4.7781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.1553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
(2-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID40330474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40330474

>  <PREFERRED_NAME>
(2-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

>  <CASRN>
42096-33-3

>  <INCHIKEY>
WZUNVFIAAJWKIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methylphenyl nonafluorobutane-1-sulfonate

>  <SMILES>
CC1=CC=CC=C1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F9O3S/c1-6-4-2-3-5-7(6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9O3S

>  <AVERAGE_MASS>
390.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-1,1,1,2,4,4,5,5,5-Nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pent-2-ene
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    2.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    3.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    3.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.6186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    4.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.9671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.9960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    4.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    3.9960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.7713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    5.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    4.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    4.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    5.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    2.7713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.8805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.2495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-1,1,1,2,4,4,5,5,5-Nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pent-2-ene

>  <INPUT>
DTXSID80896327

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896327

>  <PREFERRED_NAME>
(2E)-1,1,1,2,4,4,5,5,5-Nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pent-2-ene

>  <CASRN>
58621-72-0

>  <INCHIKEY>
WUOLIJJSAIZFOF-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-1,1,1,2,4,4,5,5,5-Nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pent-2-ene

>  <SMILES>
F\C(=C(\C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F16/c9-2(5(13,14)15)1(4(11,12)8(22,23)24)3(10,6(16,17)18)7(19,20)21/b2-1+

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-1,1,1,4,4,5,5,6,6,6-Decafluorohex-2-ene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.3652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    0.7108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    2.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.7303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    2.7980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    4.1632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    3.5201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    5.5283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    4.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    6.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    6.8935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    8.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    7.7284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-1,1,1,4,4,5,5,6,6,6-Decafluorohex-2-ene

>  <INPUT>
DTXSID80896660

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896660

>  <PREFERRED_NAME>
(2E)-1,1,1,4,4,5,5,6,6,6-Decafluorohex-2-ene

>  <CASRN>
83227-62-7

>  <INCHIKEY>
BRHMFXVXLONVKC-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-1,1,1,4,4,5,5,6,6,6-Decafluorohex-2-ene

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

>  <INCHI_STRING>
InChI=1S/C6H2F10/c7-3(8,1-2-4(9,10)11)5(12,13)6(14,15)16/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C6H2F10

>  <AVERAGE_MASS>
264.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
263.999681694

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-1,1,2,3,4,5,5,5-Octafluoro-1-iodo-4-(trifluoromethyl)-2-pentene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.8998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -2.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.5929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.9559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -1.2827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.4806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158   -1.9845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0590   -2.6742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -1.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -3.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9578    1.4037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145   -0.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    1.5126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-1,1,2,3,4,5,5,5-Octafluoro-1-iodo-4-(trifluoromethyl)-2-pentene

>  <INPUT>
DTXSID20694127

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20694127

>  <PREFERRED_NAME>
(2E)-1,1,2,3,4,5,5,5-Octafluoro-1-iodo-4-(trifluoromethyl)-2-pentene

>  <CASRN>
120695-78-5

>  <INCHIKEY>
BJZGOHYMGKSXBU-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-1,1,2,3,4,5,5,5-Octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene

>  <SMILES>
F\C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)I

>  <INCHI_STRING>
InChI=1S/C6F11I/c7-1(2(8)4(10,11)18)3(9,5(12,13)14)6(15,16)17/b2-1+

>  <MOLECULAR_FORMULA>
C6F11I

>  <AVERAGE_MASS>
407.953

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.8869

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-4,4,5,5,6,6,6-Heptafluoro-2-iodo-2-hexen-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.7560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -2.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -2.8380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -1.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.0286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -1.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -2.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -2.0820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -2.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -3.5568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -0.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-4,4,5,5,6,6,6-Heptafluoro-2-iodo-2-hexen-1-ol

>  <INPUT>
DTXSID10346749

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10346749

>  <PREFERRED_NAME>
(2E)-4,4,5,5,6,6,6-Heptafluoro-2-iodo-2-hexen-1-ol

>  <CASRN>
92835-82-0

>  <INCHIKEY>
AAIXLNBYXIVUKR-HNQUOIGGSA-N

>  <IUPAC_NAME>
(2E)-4,4,5,5,6,6,6-Heptafluoro-2-iodohex-2-en-1-ol

>  <SMILES>
OC\C(I)=C/C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h1,15H,2H2/b3-1+

>  <MOLECULAR_FORMULA>
C6H4F7IO

>  <AVERAGE_MASS>
351.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.91951

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.9407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.4203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -2.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -3.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -3.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -4.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.8677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -4.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -6.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -5.9704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol

>  <INPUT>
DTXSID60896663

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896663

>  <PREFERRED_NAME>
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol

>  <CASRN>
37759-88-9

>  <INCHIKEY>
FJRYHIWIYHYOTE-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol

>  <SMILES>
OC\C=C\C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h1-2,14H,3H2/b2-1+

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodec-2-ene
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -1.9523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -2.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -1.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -3.1834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -2.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -4.4144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -4.9243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -4.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -5.6455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -6.1553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -5.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -6.8765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -7.3864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -6.5781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -8.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -8.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258   -7.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -9.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538   -9.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0454   -9.7739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8537  -11.0050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodec-2-ene

>  <INPUT>
DTXSID60896668

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896668

>  <PREFERRED_NAME>
(2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodec-2-ene

>  <CASRN>
89889-22-5

>  <INCHIKEY>
MIEYGLYKERILQG-NSCUHMNNSA-N

>  <IUPAC_NAME>
(2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodec-2-ene

>  <SMILES>
C\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F15/c1-2-3-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2-3H,1H3/b3-2+

>  <MOLECULAR_FORMULA>
C10H5F15

>  <AVERAGE_MASS>
410.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.015172606

>  <MOL_FILE>
MOL_FILE

$$$$
(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.4174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.1609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.5961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    2.3942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    3.0326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    3.1922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    3.7570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    4.3954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    4.4691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

>  <INPUT>
DTXSID40896308

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896308

>  <PREFERRED_NAME>
(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

>  <CASRN>
83706-95-0

>  <INCHIKEY>
LJGTZTYTTFGFAE-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

>  <SMILES>
OC\C=C\C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O/c7-4(2-1-3-14,5(8,9)10)6(11,12)13/h1-2,14H,3H2/b2-1+

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
(2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 37 36  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.7356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -1.9912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.6722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -1.4585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -2.7141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -2.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -3.4370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -2.9043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -4.3755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -2.0800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -2.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -1.9785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -0.3551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447   -2.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    0.4693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002   -1.8897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    2.0926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -0.2663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558   -2.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -1.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0670   -2.5112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3226   -1.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5782   -2.4097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337   -1.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0893   -2.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3449   -1.4966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6005   -2.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8561   -1.3951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1117   -2.1180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3672   -1.3063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6228   -2.0292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8784   -1.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1340   -1.9278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3896   -1.1034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
(2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl heptafluorobutanoate

>  <INPUT>
DTXSID50896718

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896718

>  <PREFERRED_NAME>
(2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl heptafluorobutanoate

>  <CASRN>
119206-62-1

>  <INCHIKEY>
JFMAWTVFERLZEZ-OAQYLSRUSA-N

>  <IUPAC_NAME>
(2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl heptafluorobutanoate

>  <SMILES>
CCCCCCCCCCCCCCCCOC[C@H](COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O

>  <INCHI_STRING>
InChI=1S/C25H41F7O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-18-21(37-20(2)33)19-36-22(34)23(26,27)24(28,29)25(30,31)32/h21H,3-19H2,1-2H3/t21-/m1/s1

>  <MOLECULAR_FORMULA>
C25H41F7O5

>  <AVERAGE_MASS>
554.587

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.284221561

>  <MOL_FILE>
MOL_FILE

$$$$
(2R,4R)-1,1,2,3,3,4-Hexafluoro-2,4-bis(trifluoromethyl)cyclobutane
Actelion Java MolfileCreator 1.0

 18 18  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.5233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.1249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.5109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.4609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.5608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -2.9468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.8480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -1.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.0092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    1.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.9365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -0.3996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -3.2465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -2.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Molecule Name>
(2R,4R)-1,1,2,3,3,4-Hexafluoro-2,4-bis(trifluoromethyl)cyclobutane

>  <INPUT>
DTXSID50880359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880359

>  <PREFERRED_NAME>
(2R,4R)-1,1,2,3,3,4-Hexafluoro-2,4-bis(trifluoromethyl)cyclobutane

>  <CASRN>
1583-98-8

>  <INCHIKEY>
WEQNAYAFSPIONP-IJWZVTFUSA-N

>  <IUPAC_NAME>
(2r,4r)-1,1,2,3,3,4-Hexafluoro-2,4-bis(trifluoromethyl)cyclobutane

>  <SMILES>
FC(F)(F)[C@]1(F)C(F)(F)[C@@](F)(C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C6F12/c7-1(5(13,14)15)3(9,10)2(8,4(1,11)12)6(16,17)18/t1-,2-

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
(2S)-2-(Nonafluorobutyl)octan-1-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.0567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.9555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -0.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -2.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -1.0688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -3.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -4.0688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.1255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -4.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -5.1255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -3.1822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227   -5.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -6.6316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7774   -4.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300   -7.6883   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219   -5.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766   -5.6114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4211   -6.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9758   -6.3037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0203   -7.3604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
(2S)-2-(Nonafluorobutyl)octan-1-ol

>  <INPUT>
DTXSID70895324

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895324

>  <PREFERRED_NAME>
(2S)-2-(Nonafluorobutyl)octan-1-ol

>  <CASRN>
1180131-16-1

>  <INCHIKEY>
YZHBNWFCJSAYBH-QMMMGPOBSA-N

>  <IUPAC_NAME>
(2S)-2-(Nonafluorobutyl)octan-1-ol

>  <SMILES>
CCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1

>  <MOLECULAR_FORMULA>
C12H17F9O

>  <AVERAGE_MASS>
348.253

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.113568634

>  <MOL_FILE>
MOL_FILE

$$$$
(2S)-2-Pyrrolidinyl-bis(4-(perfluorohexyl)phenyl)methanol
Actelion Java MolfileCreator 1.0

 57 59  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    0.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.6080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    2.1770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    2.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    1.4720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    3.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    4.3540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    4.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    5.7270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    4.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    6.2960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    7.1000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    5.5910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    7.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    8.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    6.9640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    9.0297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    9.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   10.4027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   10.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   11.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   11.8499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   13.2229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   14.0269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   12.5178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   14.7072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   13.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   11.0830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   15.3257   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   15.9565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   12.6168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   10.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   16.9090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   17.2677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   11.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223   10.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   11.8499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    9.2523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346    9.7718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396   11.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305    8.5473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1591    9.0668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642   10.4398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    7.8422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3837    8.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0887    9.7347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5797    7.1371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6083    7.6567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3133    9.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    6.4321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328    6.9516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0165    5.7270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5379    8.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0574    6.2465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 24 25  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
(2S)-2-Pyrrolidinyl-bis(4-(perfluorohexyl)phenyl)methanol

>  <INPUT>
DTXSID80897470

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897470

>  <PREFERRED_NAME>
(2S)-2-Pyrrolidinyl-bis(4-(perfluorohexyl)phenyl)methanol

>  <CASRN>
1075687-38-5

>  <INCHIKEY>
ICXAVRGKJJLQDO-INIZCTEOSA-N

>  <IUPAC_NAME>
[(2S)-Pyrrolidin-2-yl]bis[4-(tridecafluorohexyl)phenyl]methanol

>  <SMILES>
[H][C@]1(CCCN1)C(O)(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1

>  <MOLECULAR_FORMULA>
C29H17F26NO

>  <AVERAGE_MASS>
889.419

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
889.089496409

>  <MOL_FILE>
MOL_FILE

$$$$
(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol
Actelion Java MolfileCreator 1.0

 69 71  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.0694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.1387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.0144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.0837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    3.3946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    2.6858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    4.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    4.7748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    5.5830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    4.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    6.1550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    6.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    5.4462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    7.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    8.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    6.8265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.9154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    9.7112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    8.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   10.2956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   11.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    9.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   11.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797   11.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   13.0436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   13.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   14.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   14.4984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   15.8786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   16.6869   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   15.1699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   17.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510   15.9657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454   13.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694   17.9800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4946   18.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820   15.2569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764   13.0187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569   19.5716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993   19.9447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074   13.8145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384   13.1058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471   14.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2301   11.8748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2569   12.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9657   13.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4487   11.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4879   11.6883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967   13.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6797   10.4573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7189   10.9795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4277   12.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9231    9.7485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9499   10.2708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6587   11.6510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417    9.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1809    9.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3851    8.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8897   10.9422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119    8.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2077   10.1464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037    7.6222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3321    7.8212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2575    6.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7620    7.7342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1279    9.1144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 32  1  1  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 30 31  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol

>  <INPUT>
DTXSID40897471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897471

>  <PREFERRED_NAME>
(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol

>  <CASRN>
862589-19-3

>  <INCHIKEY>
CPDFVKCJQDBKJK-INIZCTEOSA-N

>  <IUPAC_NAME>
Bis[4-(heptadecafluorooctyl)phenyl][(2S)-pyrrolidin-2-yl]methanol

>  <SMILES>
[H][C@]1(CCCN1)C(O)(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1

>  <MOLECULAR_FORMULA>
C33H17F34NO

>  <AVERAGE_MASS>
1089.451

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1089.076721713

>  <MOL_FILE>
MOL_FILE

$$$$
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine
Actelion Java MolfileCreator 1.0

 76 78  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.7145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -0.5667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.2936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    0.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -2.4270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    2.3654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.6406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    2.2299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    3.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    3.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.4291   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.4291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -0.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    2.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    4.7307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    4.7307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -2.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852    1.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    5.5315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    7.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    2.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404   -0.2710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434    1.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    7.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    7.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    8.6854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695    2.8089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695   -0.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725    1.3059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    8.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    8.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   10.2623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986    2.8828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986   -0.1232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016    1.3798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   10.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   10.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   11.8392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6276    2.9567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6276   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1306    1.4537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   11.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   11.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   13.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0567    3.0306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0567    0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5597    1.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   13.4900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   13.4900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   14.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    3.1046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    0.0986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9888    1.6016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   15.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   15.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   16.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9149    3.1785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9149    0.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4179    1.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   16.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   16.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   18.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8470    1.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440    3.2524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440    0.2464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   19.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   18.2208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   18.2208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  6  1  1  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 70 74  1  0  0  0  0
 70 75  1  0  0  0  0
 70 76  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine

>  <INPUT>
DTXSID90896257

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896257

>  <PREFERRED_NAME>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine

>  <CASRN>
914391-37-0

>  <INCHIKEY>
PARYPNCCAOUHML-QFIPXVFZSA-N

>  <IUPAC_NAME>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine

>  <SMILES>
CC[Si](CC)(CC)OC([C@@H]1CCCN1)(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C39H31F34NOSi/c1-4-76(5-2,6-3)75-23(22-8-7-17-74-22,18-9-13-20(14-10-18)24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)36(64,65)38(68,69)70)19-11-15-21(16-12-19)25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(62,63)37(66,67)39(71,72)73/h9-16,22,74H,4-8,17H2,1-3H3/t22-/m0/s1

>  <MOLECULAR_FORMULA>
C39H31F34NOSi

>  <AVERAGE_MASS>
1203.714

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1203.163198699

>  <MOL_FILE>
MOL_FILE

$$$$
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
Actelion Java MolfileCreator 1.0

 73 75  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -0.7028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.3686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.1330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -2.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -2.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.5632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -3.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -3.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -4.3523   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -4.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -3.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -3.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -5.7086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -5.7086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.8371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -1.8371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.7631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -1.7631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -3.1933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -1.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -3.1933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429   -3.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429   -0.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471   -1.6152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -3.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157   -1.6152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4211   -3.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4211   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9253   -1.5412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417   -3.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -1.5412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9992   -2.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9992    0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5034   -1.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761   -1.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5774   -2.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5774    0.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816   -1.3932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5021   -2.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5021    0.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063   -1.3932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -2.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556    0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6598   -1.3193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9323   -2.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9323    0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365   -1.3193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7338   -2.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7338    0.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2380   -1.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3626   -2.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3626    0.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   -1.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8161   -1.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3119   -2.6755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3119    0.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2970   -1.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7928   -2.6755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7928    0.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  6  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine

>  <INPUT>
DTXSID70896255

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896255

>  <PREFERRED_NAME>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine

>  <CASRN>
906077-31-4

>  <INCHIKEY>
UPOGXAQYHYZJRF-IBGZPJMESA-N

>  <IUPAC_NAME>
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine

>  <SMILES>
C[Si](C)(C)OC([C@@H]1CCCN1)(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H25F34NOSi/c1-73(2,3)72-20(19-5-4-14-71-19,15-6-10-17(11-7-15)21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)16-8-12-18(13-9-16)22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h6-13,19,71H,4-5,14H2,1-3H3/t19-/m0/s1

>  <MOLECULAR_FORMULA>
C36H25F34NOSi

>  <AVERAGE_MASS>
1161.633

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1161.116248506

>  <MOL_FILE>
MOL_FILE

$$$$
(2Z)-1-(Butylthio)-3,4,4,5,5,6,6,6-octafluoro-2-hexene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.8814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.8814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    2.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    0.1714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.5302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   -0.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5897    0.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -1.7383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1528   -1.2364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5116   -1.9341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485    0.1224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550   -2.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  3  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(2Z)-1-(Butylthio)-3,4,4,5,5,6,6,6-octafluoro-2-hexene

>  <INPUT>
DTXSID50848035

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50848035

>  <PREFERRED_NAME>
(2Z)-1-(Butylthio)-3,4,4,5,5,6,6,6-octafluoro-2-hexene

>  <CASRN>
90292-35-6

>  <INCHIKEY>
HREALCQLDPHGIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Butylsulfanyl)-3,4,4,5,5,6,6,6-octafluorohex-2-ene

>  <SMILES>
CCCCSCC=C(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F8S/c1-2-3-5-19-6-4-7(11)8(12,13)9(14,15)10(16,17)18/h4H,2-3,5-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H12F8S

>  <AVERAGE_MASS>
316.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.053196864

>  <MOL_FILE>
MOL_FILE

$$$$
(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    2.6994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.2189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    3.4776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    4.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    0.2918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    3.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    4.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    5.3988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    4.6935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    6.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    6.0432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    7.5388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    8.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    7.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    8.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    9.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    8.7426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   10.2504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   10.7976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   12.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   10.0923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   11.5879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal

>  <INPUT>
DTXSID10895626

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895626

>  <PREFERRED_NAME>
(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal

>  <CASRN>
142502-68-9

>  <INCHIKEY>
LQERGGUGOIACQD-IWQZZHSRSA-N

>  <IUPAC_NAME>
(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal

>  <SMILES>
F\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F16O/c11-3(1-2-27)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1-2H/b3-1-

>  <MOLECULAR_FORMULA>
C10H2F16O

>  <AVERAGE_MASS>
442.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.985015292

>  <MOL_FILE>
MOL_FILE

$$$$
(2Z)-3-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-hexen-1-one
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.8970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    0.6404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.3895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -0.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -2.5857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -3.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -0.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -2.7669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372   -4.1685   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058   -1.9815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470   -2.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1195   -4.0718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3882   -1.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4607   -0.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7293   -2.5857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8018    0.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705   -1.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1430   -0.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
(2Z)-3-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-hexen-1-one

>  <INPUT>
DTXSID50757239

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50757239

>  <PREFERRED_NAME>
(2Z)-3-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-hexen-1-one

>  <CASRN>
91508-85-9

>  <INCHIKEY>
IHCLZKZPCHZYNE-TWGQIWQCSA-N

>  <IUPAC_NAME>
(2Z)-3-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one

>  <SMILES>
N\C(=C/C(=O)C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(20)6-8(21)7-4-2-1-3-5-7/h1-6H,20H2/b9-6-

>  <MOLECULAR_FORMULA>
C12H8F7NO

>  <AVERAGE_MASS>
315.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
(2Z)-4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.9304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    0.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -1.4263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -0.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -2.1395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -3.3567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -0.7746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -2.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -4.2666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -2.0411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -4.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -0.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -6.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -6.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2627    0.3320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    0.3320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -7.1192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
(2Z)-4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid

>  <INPUT>
DTXSID50896713

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896713

>  <PREFERRED_NAME>
(2Z)-4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid

>  <CASRN>
154375-43-6

>  <INCHIKEY>
KBXCBBOPXFWBOU-VURMDHGXSA-N

>  <IUPAC_NAME>
(2Z)-4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid

>  <SMILES>
OC(=O)\C=C(\C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)8(6-9(20)21)7-4-2-1-3-5-7/h1-6H,(H,20,21)/b8-6-

>  <MOLECULAR_FORMULA>
C12H7F7O2

>  <AVERAGE_MASS>
316.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodonon-2-en-1-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -1.2146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.1410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -2.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.2208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -2.3557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.5827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    0.8834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    2.9446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    3.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    4.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    3.6071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    5.1040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    5.6683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    4.9567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    6.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    7.0302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915    8.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    7.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodonon-2-en-1-ol

>  <INPUT>
DTXSID20896689

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896689

>  <PREFERRED_NAME>
(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodonon-2-en-1-ol

>  <CASRN>
99325-08-3

>  <INCHIKEY>
HUIAECWNXSPFSH-IWQZZHSRSA-N

>  <IUPAC_NAME>
(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodonon-2-en-1-ol

>  <SMILES>
OC\C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1,24H,2H2/b3-1-

>  <MOLECULAR_FORMULA>
C9H4F13IO

>  <AVERAGE_MASS>
502.014

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.90993

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,5-Heptafluoro-1-iodopentyl)(trimethyl)silane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    2.3576   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.1516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    3.7136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.6613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    3.0173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    0.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.9528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    2.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -0.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.2565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530   -0.4398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911    1.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.9528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,5-Heptafluoro-1-iodopentyl)(trimethyl)silane

>  <INPUT>
DTXSID00567042

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00567042

>  <PREFERRED_NAME>
(3,3,4,4,5,5,5-Heptafluoro-1-iodopentyl)(trimethyl)silane

>  <CASRN>
89608-32-2

>  <INCHIKEY>
KNRUGROEDBQKNT-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,5-Heptafluoro-1-iodopentyl)(trimethyl)silane

>  <SMILES>
C[Si](C)(C)C(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H12F7ISi/c1-17(2,3)5(16)4-6(9,10)7(11,12)8(13,14)15/h5H,4H2,1-3H3

>  <MOLECULAR_FORMULA>
C8H12F7ISi

>  <AVERAGE_MASS>
396.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.96412

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,5-Heptafluoropent-1-yn-1-yl)benzene
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -1.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -4.3146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -7.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -8.7807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -9.4998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -9.4998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191  -10.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302  -10.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813  -11.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,5-Heptafluoropent-1-yn-1-yl)benzene

>  <INPUT>
DTXSID50895362

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895362

>  <PREFERRED_NAME>
(3,3,4,4,5,5,5-Heptafluoropent-1-yn-1-yl)benzene

>  <CASRN>
81674-08-0

>  <INCHIKEY>
DGIIVPQTWKIVJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,5-Heptafluoropent-1-yn-1-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C#CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F7/c12-9(13,10(14,15)11(16,17)18)7-6-8-4-2-1-3-5-8/h1-5H

>  <MOLECULAR_FORMULA>
C11H5F7

>  <AVERAGE_MASS>
270.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.027947302

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,5-Heptafluoropentyl)(trimethoxy)silane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.7910   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.2399   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.3682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.6627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -2.4799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    2.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -0.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.8338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -1.7744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -1.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    0.1710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.4371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -1.8599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093   -2.5226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321   -0.4917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784   -3.0999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,5-Heptafluoropentyl)(trimethoxy)silane

>  <INPUT>
DTXSID00681090

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00681090

>  <PREFERRED_NAME>
(3,3,4,4,5,5,5-Heptafluoropentyl)(trimethoxy)silane

>  <CASRN>
109134-39-6

>  <INCHIKEY>
SIUOAIYCRNJMLQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,5-Heptafluoropentyl)(trimethoxy)silane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C8H13F7O3Si/c1-16-19(17-2,18-3)5-4-6(9,10)7(11,12)8(13,14)15/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C8H13F7O3Si

>  <AVERAGE_MASS>
318.263

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.052217955

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohex-1-en-1-yl)benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -0.7026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -2.8352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -2.8352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    1.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    3.2543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -4.9678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    3.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    4.8322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.9061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    4.9061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    6.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    7.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    6.4840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    6.4840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohex-1-en-1-yl)benzene

>  <INPUT>
DTXSID60762975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60762975

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohex-1-en-1-yl)benzene

>  <CASRN>
109574-90-5

>  <INCHIKEY>
VRVUWOCHHTUQTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohex-1-en-1-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(I)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H6F9I/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h1-6H

>  <MOLECULAR_FORMULA>
C12H6F9I

>  <AVERAGE_MASS>
448.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
447.93705

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.7090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.1269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.8359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -2.8359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    1.6380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -4.2538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -4.2538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    1.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    3.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -4.9628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    3.2759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    3.2759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    4.7672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    4.8406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    4.8406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    6.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    7.8965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    6.4052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    6.4052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane

>  <INPUT>
DTXSID30895603

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895603

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane

>  <CASRN>
1464148-71-7

>  <INCHIKEY>
LBOAVJIKQMPRPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)C1CCCCC1

>  <INCHI_STRING>
InChI=1/C12H14F9I/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C12H14F9I

>  <AVERAGE_MASS>
456.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
455.99965

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluorohex-1-yn-1-yl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -2.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -4.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -5.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -5.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -7.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -8.7675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291  -10.2287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180  -10.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273  -10.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424  -12.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029  -12.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558  -13.1260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluorohex-1-yn-1-yl)benzene

>  <INPUT>
DTXSID20895511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895511

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohex-1-yn-1-yl)benzene

>  <CASRN>
66249-23-8

>  <INCHIKEY>
UCNNHLVACSTCPR-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohex-1-yn-1-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F9/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)11(17,18)12(19,20)21/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9

>  <AVERAGE_MASS>
320.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.024753628

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)carbonimidoyl
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.8136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    2.4157   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.1001   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.2003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    1.0139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    2.4032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.2253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    1.8274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    3.2168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.5883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    2.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    4.0304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876    1.4019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133    3.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524    4.2682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267    2.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    4.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)carbonimidoyl

>  <INPUT>
DTXSID10770580

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10770580

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)carbonimidoyl

>  <CASRN>
142030-27-1

>  <INCHIKEY>
KHEZQPBUHOLTCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)carbonimidoyl

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=C(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C7H4Cl2F9N/c8-3(9)19-2-1-4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4Cl2F9N

>  <AVERAGE_MASS>
344.0

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.957708

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)di(propan-2-yl)silane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.7048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    2.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.1393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.9027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    2.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -0.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.7065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    3.0791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    0.4823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    2.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    3.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    1.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    3.3016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    4.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    2.0774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    4.6742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)di(propan-2-yl)silane

>  <INPUT>
DTXSID00583424

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00583424

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)di(propan-2-yl)silane

>  <CASRN>
356056-13-8

>  <INCHIKEY>
HLHROOLJMZEEDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)di(propan-2-yl)silane

>  <SMILES>
CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

>  <INCHI_STRING>
InChI=1S/C12H19F9Si/c1-7(2)22(8(3)4)6-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8,22H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C12H19F9Si

>  <AVERAGE_MASS>
362.355

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.111230614

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phosphonic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4080   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    3.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    3.9571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    5.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    5.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    5.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    6.9917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    7.0645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    7.0645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    8.5454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   10.0991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    8.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    8.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phosphonic acid

>  <INPUT>
DTXSID40895492

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895492

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phosphonic acid

>  <CASRN>
503564-50-9

>  <INCHIKEY>
FGHHNAZKTIELTK-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phosphonic acid

>  <SMILES>
OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F9O3P/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H2,16,17,18)

>  <MOLECULAR_FORMULA>
C6H6F9O3P

>  <AVERAGE_MASS>
328.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.991084518

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propanedioic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.7325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.9828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -2.7152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -2.1975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -3.4477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -2.9299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -1.5281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -4.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -3.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -5.1148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -5.8473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -7.3122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -5.0264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004   -8.0321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -8.0321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004   -3.4098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264   -5.7589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propanedioic acid

>  <INPUT>
DTXSID00895594

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895594

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propanedioic acid

>  <CASRN>
36390-03-1

>  <INCHIKEY>
KITTVGNDOMMVHM-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propanedioic acid

>  <SMILES>
OC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C9H7F9O4/c10-6(11,2-1-3(4(19)20)5(21)22)7(12,13)8(14,15)9(16,17)18/h3H,1-2H2,(H,19,20)(H,21,22)

>  <MOLECULAR_FORMULA>
C9H7F9O4

>  <AVERAGE_MASS>
350.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.020062172

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid diethyl ester
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.2453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.6656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    1.3742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.7944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.7483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.1181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.5368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    4.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    2.2867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.3328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.7070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    3.0811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    0.4616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    2.5014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323    3.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923    1.2561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    3.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    4.6700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    2.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    4.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    5.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627    4.8847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081    5.6792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6283    3.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    6.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid diethyl ester

>  <INPUT>
DTXSID30454097

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30454097

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid diethyl ester

>  <CASRN>
350608-55-8

>  <INCHIKEY>
YPQKUXRTMVAZPK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate

>  <SMILES>
CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C12H14F13O3P/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H14F13O3P

>  <AVERAGE_MASS>
484.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
484.047297428

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)propanedioic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.8262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.8262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -4.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -4.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -5.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -7.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -8.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -8.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133  -10.8796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883  -12.3302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764  -13.0430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503  -13.0430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514  -14.4936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645  -12.2301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253  -14.4936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877  -12.2301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)propanedioic acid

>  <INPUT>
DTXSID60895676

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895676

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)propanedioic acid

>  <CASRN>
26564-96-5

>  <INCHIKEY>
AYPSLICMPFXLQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)propanedioic acid

>  <SMILES>
OC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C11H7F13O4/c12-6(13,2-1-3(4(25)26)5(27)28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2H2,(H,25,26)(H,27,28)

>  <MOLECULAR_FORMULA>
C11H7F13O4

>  <AVERAGE_MASS>
450.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
450.013674824

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.3299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    3.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    3.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    5.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    5.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    5.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    6.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    7.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    7.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    8.5108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    8.5832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    8.5832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   10.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   10.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   10.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   11.6013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   13.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   11.6737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   11.6737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silane

>  <INPUT>
DTXSID90895240

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895240

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silane

>  <CASRN>
469904-32-3

>  <INCHIKEY>
ITAGSMAUGCKABB-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SiH3]

>  <INCHI_STRING>
InChI=1S/C8H7F13Si/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,22H3

>  <MOLECULAR_FORMULA>
C8H7F13Si

>  <AVERAGE_MASS>
378.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.010942879

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    3.8912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.9639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    3.9639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    6.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    7.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    7.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    8.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    8.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    8.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   10.0977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   10.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   10.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   11.6493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   13.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   11.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   11.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriol

>  <INPUT>
DTXSID10896673

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896673

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriol

>  <CASRN>
185911-29-9

>  <INCHIKEY>
UXYQQIJQHQGVRW-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriol

>  <SMILES>
O[Si](O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F13O3Si/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22-24H,1-2H2

>  <MOLECULAR_FORMULA>
C8H7F13O3Si

>  <AVERAGE_MASS>
426.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.995686739

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) hydrogen maleate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -1.2996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -1.8786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -1.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -3.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -4.2333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -4.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -4.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -3.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -4.9667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -6.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -6.5880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -7.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -6.7424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763   -6.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763   -7.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -8.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -8.9427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -9.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365   -9.0971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104   -8.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104   -9.6761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137  -10.7184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707  -11.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479  -13.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8048  -13.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0787  -13.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8820  -15.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4390  -16.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9959  -15.2090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2697  -15.7881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0731  -13.7550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) hydrogen maleate

>  <INPUT>
DTXSID10880476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880476

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) hydrogen maleate

>  <CASRN>
54950-04-8

>  <INCHIKEY>
ULSWUGAAPQZIFJ-UPHRSURJSA-N

>  <IUPAC_NAME>
(2Z)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)oxy]-4-oxobut-2-enoic acid

>  <SMILES>
OC(=O)\C=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)/b2-1-

>  <MOLECULAR_FORMULA>
C14H7F17O4

>  <AVERAGE_MASS>
562.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
562.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(tripropoxy)silane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.2245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.3729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.7174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -2.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    2.7458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -3.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    4.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -0.6432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.9029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -4.8979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    4.1929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    0.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    2.2758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.3216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    1.7069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    3.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    2.5108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    3.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3469    3.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    4.6877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.0903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    4.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7675    5.4916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7959    4.9227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133    3.6982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919    6.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0204    5.7266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7378    4.5022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164    7.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    6.5306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4694    7.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    5.3061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    7.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(tripropoxy)silane

>  <INPUT>
DTXSID00631136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00631136

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(tripropoxy)silane

>  <CASRN>
521084-64-0

>  <INCHIKEY>
GUXGHBVABOZQRZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(tripropoxy)silane

>  <SMILES>
CCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCC)OCCC

>  <INCHI_STRING>
InChI=1S/C19H25F17O3Si/c1-4-8-37-40(38-9-5-2,39-10-6-3)11-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-11H2,1-3H3

>  <MOLECULAR_FORMULA>
C19H25F17O3Si

>  <AVERAGE_MASS>
652.464

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
652.130149971

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.6900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    3.8861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    3.9587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    5.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    5.5083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    5.5083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    6.9852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    7.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    8.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    8.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    8.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   10.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   10.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   10.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   11.6340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   11.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   11.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   13.1836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   13.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   13.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   14.7332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   16.2828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   14.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   14.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phosphinic acid

>  <INPUT>
DTXSID10895601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895601

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phosphinic acid

>  <CASRN>
731858-13-2

>  <INCHIKEY>
DENBKPDEQGHEGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phosphinic acid

>  <SMILES>
OP(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F17O2P/c11-3(12,1-2-30(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h30H,1-2H2,(H,28,29)

>  <MOLECULAR_FORMULA>
C10H6F17O2P

>  <AVERAGE_MASS>
512.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.983395202

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)propanedioic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -0.7308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.6678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.9782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -0.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -2.7090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -2.1924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.7938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.4398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -2.9106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.5120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -4.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -3.6414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -2.2428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -4.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -4.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153   -2.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -5.6197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -5.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4627   -3.7044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -6.3505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   -5.8339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -4.4353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603   -7.0813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267   -6.5647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511   -8.0263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3985   -8.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3229  -10.2187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6460   -7.9381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704  -10.9369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243  -10.9369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   -6.3253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -8.6689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)propanedioic acid

>  <INPUT>
DTXSID70895703

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895703

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)propanedioic acid

>  <CASRN>
36390-05-3

>  <INCHIKEY>
GDJGFJSXWIXQLR-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)propanedioic acid

>  <SMILES>
OC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C13H7F17O4/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3H,1-2H2,(H,31,32)(H,33,34)

>  <MOLECULAR_FORMULA>
C13H7F17O4

>  <AVERAGE_MASS>
550.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
550.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)di(propan-2-yl)silane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    1.3835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -1.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.4583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    2.7671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.4679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -2.5302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.0096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -2.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.5858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -0.9348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -2.3807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191    0.6606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.8600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -2.3059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.7354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856   -0.7852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -2.2311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108    0.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8315   -0.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -2.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    0.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2773   -0.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2025   -2.0815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2025    0.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7232   -0.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6484   -2.0067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6484    1.0345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1690   -0.4861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942   -1.9320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942    1.1093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6149   -0.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0607   -0.3365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5401   -1.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5401    1.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)di(propan-2-yl)silane

>  <INPUT>
DTXSID10895540

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895540

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)di(propan-2-yl)silane

>  <CASRN>
356056-16-1

>  <INCHIKEY>
RUODWQBAJXCKCP-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)di(propan-2-yl)silane

>  <SMILES>
CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

>  <INCHI_STRING>
InChI=1S/C18H19F21Si/c1-7(2)40(8(3)4)6-5-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h7-8,40H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C18H19F21Si

>  <AVERAGE_MASS>
662.401

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
662.09206857

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.7018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.7018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    2.3352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    3.8839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    3.9565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.9565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    5.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    5.5052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    5.5052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    6.9814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    7.0540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    7.0540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    8.5301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    8.6027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    8.6027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   10.0788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   10.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   10.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   11.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   11.7001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   11.7001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   13.1763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   13.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   13.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   14.7250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   14.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   14.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   16.2737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   16.3463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   16.3463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   17.8224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   19.3712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   17.8950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   17.8950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphinic acid

>  <INPUT>
DTXSID00895630

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895630

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphinic acid

>  <CASRN>
731858-15-4

>  <INCHIKEY>
YDZRIUKPHPDSAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphinic acid

>  <SMILES>
OP(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F21O2P/c13-3(14,1-2-36(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h36H,1-2H2,(H,34,35)

>  <MOLECULAR_FORMULA>
C12H6F21O2P

>  <AVERAGE_MASS>
612.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
611.977007854

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphonic acid
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.8870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    3.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    5.4369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    5.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    5.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    6.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    7.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    7.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    8.5368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    8.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    8.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   10.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   10.1594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   10.1594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   11.6367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   11.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   11.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   13.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   13.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   13.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   14.7365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   14.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   14.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   16.2865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   16.3591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   16.3591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   17.8364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   19.3864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   17.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   17.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphonic acid

>  <INPUT>
DTXSID10895666

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895666

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphonic acid

>  <CASRN>
252237-39-1

>  <INCHIKEY>
PMWXDQPVJHEZJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphonic acid

>  <SMILES>
OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F21O3P/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)

>  <MOLECULAR_FORMULA>
C12H6F21O3P

>  <AVERAGE_MASS>
628.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
627.971922474

>  <MOL_FILE>
MOL_FILE

$$$$
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl)phosphonic acid
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    2.3363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.8858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    3.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    3.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    5.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    5.5078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    5.5078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    6.9847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    7.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    8.5341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    8.6068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    8.6068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   10.0836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   10.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   10.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   11.6330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   11.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   11.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   13.1825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   13.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   13.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   14.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   14.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   14.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   16.2814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   16.3541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   16.3541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   17.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   17.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   17.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   19.3803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   19.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   19.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   20.9298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   22.4793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   21.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   21.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl)phosphonic acid

>  <INPUT>
DTXSID00896703

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896703

>  <PREFERRED_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl)phosphonic acid

>  <CASRN>
147290-12-8

>  <INCHIKEY>
DKOGAQUJJHTCEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl)phosphonic acid

>  <SMILES>
OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H6F25O3P/c15-3(16,1-2-43(40,41)42)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2,(H2,40,41,42)

>  <MOLECULAR_FORMULA>
C14H6F25O3P

>  <AVERAGE_MASS>
728.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
727.965535126

>  <MOL_FILE>
MOL_FILE

$$$$
(3-(Ethyl((heptadecafluorooctyl)sulfonyl)amino)propyl)-Phosphonic acid
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4159   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    1.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    4.6870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -2.0139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.2328   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    6.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    6.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    7.8117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -2.4412   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.4516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.1221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    7.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    7.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    9.3740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    9.4473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    9.4473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   10.9364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   11.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   11.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   12.4987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   14.0610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   12.5719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   12.5719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
(3-(Ethyl((heptadecafluorooctyl)sulfonyl)amino)propyl)-Phosphonic acid

>  <INPUT>
DTXSID5072353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5072353

>  <PREFERRED_NAME>
(3-(Ethyl((heptadecafluorooctyl)sulfonyl)amino)propyl)-Phosphonic acid

>  <CASRN>
71463-78-0

>  <INCHIKEY>
INHFWJVSNWHLSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
{3-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]propyl}phosphonic acid

>  <SMILES>
CCN(CCCP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

>  <MOLECULAR_FORMULA>
C13H13F17NO5PS

>  <AVERAGE_MASS>
649.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
648.998059466

>  <MOL_FILE>
MOL_FILE

$$$$
(3-(Ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-Phosphonic acid
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4168   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -2.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.1267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -1.3191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    3.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    3.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    4.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -2.0153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    4.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    6.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -1.2214   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    6.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    6.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    7.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -2.4305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -0.4397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.1344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    7.8900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    7.8900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    9.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    9.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    9.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   10.9435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   12.5068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   11.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   11.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
(3-(Ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-Phosphonic acid

>  <INPUT>
DTXSID0072354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0072354

>  <PREFERRED_NAME>
(3-(Ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-Phosphonic acid

>  <CASRN>
71463-79-1

>  <INCHIKEY>
FFASNDJXNSXXPR-UHFFFAOYSA-N

>  <IUPAC_NAME>
{3-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]propyl}phosphonic acid

>  <SMILES>
CCN(CCCP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F15NO5PS/c1-2-28(4-3-5-34(29,30)31)35(32,33)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h2-5H2,1H3,(H2,29,30,31)

>  <MOLECULAR_FORMULA>
C12H13F15NO5PS

>  <AVERAGE_MASS>
599.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.00125314

>  <MOL_FILE>
MOL_FILE

$$$$
(3E)-5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.1148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.6368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.6675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    1.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    4.0012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    4.7823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    3.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    5.3350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    6.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    4.6501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    6.6687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    7.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    5.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    8.0025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    8.7835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    7.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    9.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932    9.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742   10.7421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3122   10.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Molecule Name>
(3E)-5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene

>  <INPUT>
DTXSID50896672

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896672

>  <PREFERRED_NAME>
(3E)-5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene

>  <CASRN>
148626-04-4

>  <INCHIKEY>
HALRAMNRSBXAOM-ONEGZZNKSA-N

>  <IUPAC_NAME>
(3E)-5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C10H5F13/c1-2-3-4-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-4H,1H2/b4-3+

>  <MOLECULAR_FORMULA>
C10H5F13

>  <AVERAGE_MASS>
372.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
(3Z)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Hexadecafluoroundec-3-en-2-one
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    1.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    1.4263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.7064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    0.2194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    2.0115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    3.4988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    4.0596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.9875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    0.2926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    3.3647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    4.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    5.4128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    4.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    6.2052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    6.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    6.0589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    7.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    8.1192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    7.4121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    8.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    9.4724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    8.7653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   10.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   10.8256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   12.1788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   10.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   11.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
(3Z)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Hexadecafluoroundec-3-en-2-one

>  <INPUT>
DTXSID80896701

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896701

>  <PREFERRED_NAME>
(3Z)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Hexadecafluoroundec-3-en-2-one

>  <CASRN>
136909-85-8

>  <INCHIKEY>
FGWAKQKTCXBUER-RQOWECAXSA-N

>  <IUPAC_NAME>
(3Z)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Hexadecafluoroundec-3-en-2-one

>  <SMILES>
CC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H4F16O/c1-3(28)2-4(12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)27/h2H,1H3/b4-2-

>  <MOLECULAR_FORMULA>
C11H4F16O

>  <AVERAGE_MASS>
456.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.000665357

>  <MOL_FILE>
MOL_FILE

$$$$
(4-Bromophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone
Actelion Java MolfileCreator 1.0

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.0308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.5290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    0.6353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    1.6661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    3.1643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    4.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    5.6933   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009    3.7996   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.4811   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474    4.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1744    2.5530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    5.8492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    5.8492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5939    3.9434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0854    1.4503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5169    4.9622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4090    6.9878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3834    6.8800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669    8.3782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1505    9.8764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    8.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652    8.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
(4-Bromophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone

>  <INPUT>
DTXSID00896485

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896485

>  <PREFERRED_NAME>
(4-Bromophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone

>  <CASRN>
722470-55-5

>  <INCHIKEY>
NYLOQLXZAVKZQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
(4-Bromophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone

>  <SMILES>
CC1=NN(C(=O)C2=CC=C(Br)C=C2)C(O)(C1)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H10BrF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3

>  <MOLECULAR_FORMULA>
C13H10BrF5N2O3

>  <AVERAGE_MASS>
417.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.979496

>  <MOL_FILE>
MOL_FILE

$$$$
(4E)-1,1,1,2,2,3,3-Heptafluoro-4-nonene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.2071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.4589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    1.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.0157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.3496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    2.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    1.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    3.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    3.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    2.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    2.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    3.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071    2.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
(4E)-1,1,1,2,2,3,3-Heptafluoro-4-nonene

>  <INPUT>
DTXSID10379279

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379279

>  <PREFERRED_NAME>
(4E)-1,1,1,2,2,3,3-Heptafluoro-4-nonene

>  <CASRN>
57325-40-3

>  <INCHIKEY>
DZBBLQUHQSLWOV-AATRIKPKSA-N

>  <IUPAC_NAME>
(4E)-1,1,1,2,2,3,3-Heptafluoronon-4-ene

>  <SMILES>
CCCC\C=C\C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F7/c1-2-3-4-5-6-7(10,11)8(12,13)9(14,15)16/h5-6H,2-4H2,1H3/b6-5+

>  <MOLECULAR_FORMULA>
C9H11F7

>  <AVERAGE_MASS>
252.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
252.074897495

>  <MOL_FILE>
MOL_FILE

$$$$
(4E)-1,1,1,2,2,3,3-Heptafluorodec-4-ene
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    2.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.4586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    1.6162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    3.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.3494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    3.8220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.1575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    3.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    2.5553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    3.3634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    2.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    3.4944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4006    2.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673    3.6146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
(4E)-1,1,1,2,2,3,3-Heptafluorodec-4-ene

>  <INPUT>
DTXSID70896659

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896659

>  <PREFERRED_NAME>
(4E)-1,1,1,2,2,3,3-Heptafluorodec-4-ene

>  <CASRN>
57325-42-5

>  <INCHIKEY>
HMGKWDKYLWEYAV-VOTSOKGWSA-N

>  <IUPAC_NAME>
(4E)-1,1,1,2,2,3,3-Heptafluorodec-4-ene

>  <SMILES>
CCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F7/c1-2-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17/h6-7H,2-5H2,1H3/b7-6+

>  <MOLECULAR_FORMULA>
C10H13F7

>  <AVERAGE_MASS>
266.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
266.09054756

>  <MOL_FILE>
MOL_FILE

$$$$
(4E)-1,1,1,2,4,5,6,7,7,7-Decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.3602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.4337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    2.7204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.2206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    4.0806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.4779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    1.0171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.8136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    2.3773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.1961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -2.2057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -0.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.4460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.4460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    5.9309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    4.4359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    4.4359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Molecule Name>
(4E)-1,1,1,2,4,5,6,7,7,7-Decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one

>  <INPUT>
DTXSID00896743

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896743

>  <PREFERRED_NAME>
(4E)-1,1,1,2,4,5,6,7,7,7-Decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one

>  <CASRN>
134330-91-9

>  <INCHIKEY>
LHQQPWDNJJTKPI-OWOJBTEDSA-N

>  <IUPAC_NAME>
(4E)-1,1,1,2,4,5,6,7,7,7-Decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one

>  <SMILES>
F\C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9F16O/c10-1(2(11)4(12,6(14,15)16)7(17,18)19)3(26)5(13,8(20,21)22)9(23,24)25/b2-1+

>  <MOLECULAR_FORMULA>
C9F16O

>  <AVERAGE_MASS>
428.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
(4E)-1-(4,4-Dimethyl-3-oxopent-1-enyl)perfluorobutane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.8582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.7164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -1.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.0784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.4963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.9142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919   -0.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -3.1344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -2.5523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -3.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -3.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -2.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815   -3.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487   -4.4105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8360   -2.1717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1905   -1.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6644   -3.3918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1979   -0.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
(4E)-1-(4,4-Dimethyl-3-oxopent-1-enyl)perfluorobutane

>  <INPUT>
DTXSID20761863

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20761863

>  <PREFERRED_NAME>
(4E)-1-(4,4-Dimethyl-3-oxopent-1-enyl)perfluorobutane

>  <CASRN>
105602-69-5

>  <INCHIKEY>
FDLCNAFIXQUBBQ-SNAWJCMRSA-N

>  <IUPAC_NAME>
(4E)-6,6,7,7,8,8,9,9,9-Nonafluoro-2,2-dimethylnon-4-en-3-one

>  <SMILES>
CC(C)(C)C(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F9O/c1-7(2,3)6(21)4-5-8(12,13)9(14,15)10(16,17)11(18,19)20/h4-5H,1-3H3/b5-4+

>  <MOLECULAR_FORMULA>
C11H11F9O

>  <AVERAGE_MASS>
330.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
330.066618441

>  <MOL_FILE>
MOL_FILE

$$$$
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
Actelion Java MolfileCreator 1.0

 22 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -2.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -4.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -4.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -5.8555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -6.6631   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -6.6631   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -8.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -8.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -9.2123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660  -10.5373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736  -11.6983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367  -10.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417  -13.0234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687  -11.9507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610  -13.1117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole

>  <INPUT>
DTXSID80896160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896160

>  <PREFERRED_NAME>
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole

>  <CASRN>
1366341-52-7

>  <INCHIKEY>
QYFVACRNVSGUMV-VIFPVBQESA-N

>  <IUPAC_NAME>
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=N[C@@H](CC2=CC=CC=C2)CO1

>  <INCHI_STRING>
InChI=1S/C13H10F7NO/c14-11(15,12(16,17)13(18,19)20)10-21-9(7-22-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1

>  <MOLECULAR_FORMULA>
C13H10F7NO

>  <AVERAGE_MASS>
329.218

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
(4S,5R)-4-(Propan-2-yl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
Actelion Java MolfileCreator 1.0

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -5.7294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -5.7294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -7.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -7.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -8.6316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -8.6316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254  -10.1578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140  -10.8709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890  -12.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381  -13.1226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900  -13.1226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011  -14.4987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772  -14.4987   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162  -12.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005  -15.6495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165  -10.9960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046  -13.4854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
(4S,5R)-4-(Propan-2-yl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <INPUT>
DTXSID30896231

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896231

>  <PREFERRED_NAME>
(4S,5R)-4-(Propan-2-yl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <CASRN>
871210-22-9

>  <INCHIKEY>
KIONFYCZIQVYKJ-RQJHMYQMSA-N

>  <IUPAC_NAME>
(4S,5R)-4-(Propan-2-yl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <SMILES>
CC(C)[C@@H]1NC(=O)O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F13NO2/c1-5(2)7-6(30-8(29)28-7)3-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5-7H,3-4H2,1-2H3,(H,28,29)/t6-,7+/m1/s1

>  <MOLECULAR_FORMULA>
C14H14F13NO2

>  <AVERAGE_MASS>
475.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
475.081694814

>  <MOL_FILE>
MOL_FILE

$$$$
(4S,5R)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
Actelion Java MolfileCreator 1.0

 34 35  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.9766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.2441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -3.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.9297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.7090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -4.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -3.9063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -2.6856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -4.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -4.8829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -3.6622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -5.9641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873   -5.8595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -4.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -6.9407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -6.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -8.2661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777   -9.2426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077   -8.8706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568  -10.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704  -10.1378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938  -11.2307   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501  -11.3586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8236  -10.2192   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803  -12.8234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736  -13.4861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475  -13.4861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038  -14.9510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778  -14.9510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710  -15.6137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
(4S,5R)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <INPUT>
DTXSID80468260

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80468260

>  <PREFERRED_NAME>
(4S,5R)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <CASRN>
857637-92-4

>  <INCHIKEY>
LPSJVRKHQCWHPG-WDEREUQCSA-N

>  <IUPAC_NAME>
(4S,5R)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[C@H]1OC(=O)N[C@H]1CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C18H14F13NO2/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)7-6-11-10(32-12(33)34-11)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,32,33)/t10-,11+/m0/s1

>  <MOLECULAR_FORMULA>
C18H14F13NO2

>  <AVERAGE_MASS>
523.294

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.081694814

>  <MOL_FILE>
MOL_FILE

$$$$
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-4-decene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -2.1015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -2.1015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -1.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.7120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -3.3532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.7790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -1.9178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -4.0307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -3.4336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -1.0795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -4.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -2.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -4.6853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.7340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4413   -0.8842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-4-decene

>  <INPUT>
DTXSID70848037

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70848037

>  <PREFERRED_NAME>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-4-decene

>  <CASRN>
90292-32-3

>  <INCHIKEY>
BWRNLAVMSIJMQH-SREVYHEPSA-N

>  <IUPAC_NAME>
(4Z)-1,1,1,2,2,3,3,4-Octafluorodec-4-ene

>  <SMILES>
CCCCC\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F8/c1-2-3-4-5-6-7(11)8(12,13)9(14,15)10(16,17)18/h6H,2-5H2,1H3/b7-6-

>  <MOLECULAR_FORMULA>
C10H12F8

>  <AVERAGE_MASS>
284.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
284.08112569

>  <MOL_FILE>
MOL_FILE

$$$$
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-7,7-dimethyl-4-octene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -2.0967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -2.0967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.2489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -0.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -3.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -2.7727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -1.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -1.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -4.0215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -3.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -2.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.5156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -4.1017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -2.0394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -4.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-7,7-dimethyl-4-octene

>  <INPUT>
DTXSID10848036

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10848036

>  <PREFERRED_NAME>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-7,7-dimethyl-4-octene

>  <CASRN>
90292-33-4

>  <INCHIKEY>
AQGWVKJSVXSZGI-XQRVVYSFSA-N

>  <IUPAC_NAME>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-7,7-dimethyloct-4-ene

>  <SMILES>
CC(C)(C)C\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F8/c1-7(2,3)5-4-6(11)8(12,13)9(14,15)10(16,17)18/h4H,5H2,1-3H3/b6-4-

>  <MOLECULAR_FORMULA>
C10H12F8

>  <AVERAGE_MASS>
284.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
284.08112569

>  <MOL_FILE>
MOL_FILE

$$$$
(4Z)-2-Butyl-5,6,6,7,7,8,8,8-octafluoro-4-octenoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -2.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.3402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -3.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -2.8808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.0541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.4905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -4.1208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -3.6072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -1.2275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -3.5070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -4.3212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -2.2169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -4.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.3758   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -1.9414   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -4.2210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -5.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -6.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9  5  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
(4Z)-2-Butyl-5,6,6,7,7,8,8,8-octafluoro-4-octenoic acid

>  <INPUT>
DTXSID90848039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90848039

>  <PREFERRED_NAME>
(4Z)-2-Butyl-5,6,6,7,7,8,8,8-octafluoro-4-octenoic acid

>  <CASRN>
90292-29-8

>  <INCHIKEY>
GTNZGZBDWNABEG-VURMDHGXSA-N

>  <IUPAC_NAME>
(4Z)-2-Butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid

>  <SMILES>
CCCCC(C\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C12H14F8O2/c1-2-3-4-7(9(21)22)5-6-8(13)10(14,15)11(16,17)12(18,19)20/h6-7H,2-5H2,1H3,(H,21,22)/b8-6-

>  <MOLECULAR_FORMULA>
C12H14F8O2

>  <AVERAGE_MASS>
342.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.086604995

>  <MOL_FILE>
MOL_FILE

$$$$
(4Z)-5-(Perfluoropropanyl)-2-methyl-2-nitro-5-fluoropent-4-ene
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -2.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.2948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.7677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -3.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -2.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.9708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -1.4208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -4.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -3.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -2.6239   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.5844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -3.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -4.1135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   -2.0739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -4.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -4.0677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.7760   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2  13   1  20  -1
M  END
>  <Molecule Name>
(4Z)-5-(Perfluoropropanyl)-2-methyl-2-nitro-5-fluoropent-4-ene

>  <INPUT>
DTXSID30848038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30848038

>  <PREFERRED_NAME>
(4Z)-5-(Perfluoropropanyl)-2-methyl-2-nitro-5-fluoropent-4-ene

>  <CASRN>
90292-31-2

>  <INCHIKEY>
OWTPDHDNFWAJET-HYXAFXHYSA-N

>  <IUPAC_NAME>
(4Z)-1,1,1,2,2,3,3,4-Octafluoro-7-methyl-7-nitrooct-4-ene

>  <SMILES>
CC(C)(C\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C9H9F8NO2/c1-6(2,18(19)20)4-3-5(10)7(11,12)8(13,14)9(15,16)17/h3H,4H2,1-2H3/b5-3-

>  <MOLECULAR_FORMULA>
C9H9F8NO2

>  <AVERAGE_MASS>
315.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.050553838

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododec-5-ene
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    1.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    2.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.6977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.7233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    3.5560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.0818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    4.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    4.9176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    3.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    5.4465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    6.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    4.7488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    6.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    6.8757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    8.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    9.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    7.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    9.5989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   10.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    8.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294   10.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   11.7933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   10.3079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   12.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   13.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   11.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347   13.6838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   14.5165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613   13.0199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6874   15.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3514   16.4071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258   15.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   14.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododec-5-ene

>  <INPUT>
DTXSID10896678

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896678

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododec-5-ene

>  <CASRN>
51249-66-2

>  <INCHIKEY>
NNVSZWKJFYBJPR-OWOJBTEDSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododec-5-ene

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

>  <INCHI_STRING>
InChI=1S/C12H2F22/c13-3(14,1-2-4(15,16)6(19,20)9(25,26)11(29,30)31)5(17,18)7(21,22)8(23,24)10(27,28)12(32,33)34/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C12H2F22

>  <AVERAGE_MASS>
564.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
563.98051965

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-5-ene
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    2.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    3.5474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.0768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    4.9057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    3.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    5.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    6.2640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    4.7822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    6.7917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    6.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    8.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    9.0481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    7.5775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    9.5757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   10.4176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    8.9246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   10.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   11.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   10.2717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   12.2924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   13.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   11.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   13.6507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   14.4814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410   12.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8909   15.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   15.8510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145   14.3355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532   16.3674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949   17.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7769   15.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605   17.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9228   19.0840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021   18.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4841   17.0634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-5-ene

>  <INPUT>
DTXSID20896684

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896684

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-5-ene

>  <CASRN>
51249-69-5

>  <INCHIKEY>
FFKSEFSHRPFWNW-OWOJBTEDSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-5-ene

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

>  <INCHI_STRING>
InChI=1S/C14H2F26/c15-3(16,1-2-4(17,18)6(21,22)11(31,32)13(35,36)37)5(19,20)7(23,24)8(25,26)9(27,28)10(29,30)12(33,34)14(38,39)40/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C14H2F26

>  <AVERAGE_MASS>
664.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.974132302

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodododec-5-ene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    2.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    3.8504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.6193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    3.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    5.3858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    2.3990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    5.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    5.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    6.9212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    6.9931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    6.9931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    8.4566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293    2.4830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    9.9919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    8.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    8.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0607    1.7873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodododec-5-ene

>  <INPUT>
DTXSID10895363

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895363

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodododec-5-ene

>  <CASRN>
109574-88-1

>  <INCHIKEY>
HLLNKYADPLDRRE-BQYQJAHWSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodododec-5-ene

>  <SMILES>
CCCCCC\C(I)=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H14F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,2-6H2,1H3/b8-7+

>  <MOLECULAR_FORMULA>
C12H14F9I

>  <AVERAGE_MASS>
456.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
455.99965

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorodec-5-ene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.4253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.9638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -1.6636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -3.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -3.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -2.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -4.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -4.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -4.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -5.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -6.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -6.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -7.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -8.5930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667   -9.8313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538  -11.0696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorodec-5-ene

>  <INPUT>
DTXSID00896662

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896662

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorodec-5-ene

>  <CASRN>
131294-67-2

>  <INCHIKEY>
VSDPIAWMPOHVMW-AATRIKPKSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorodec-5-ene

>  <SMILES>
CCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H11F9/c1-2-3-4-5-6-7(11,12)8(13,14)9(15,16)10(17,18)19/h5-6H,2-4H2,1H3/b6-5+

>  <MOLECULAR_FORMULA>
C10H11F9

>  <AVERAGE_MASS>
302.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.071703821

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorododec-5-ene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.6744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.9419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.3489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -2.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    0.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.6279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -2.7094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -3.9768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -1.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -3.3838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676   -4.8489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -5.5234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -4.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699   -5.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -4.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6049   -5.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8723   -4.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorododec-5-ene

>  <INPUT>
DTXSID20896664

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896664

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorododec-5-ene

>  <CASRN>
113999-54-5

>  <INCHIKEY>
IICPDVVTTGLPAT-BQYQJAHWSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorododec-5-ene

>  <SMILES>
CCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H15F9/c1-2-3-4-5-6-7-8-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/b8-7+

>  <MOLECULAR_FORMULA>
C12H15F9

>  <AVERAGE_MASS>
330.238

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
330.10300395

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorotetradec-5-ene
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.6781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.9524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    0.7365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -2.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.0109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -3.2852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.5963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -2.6773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.9516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.2627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -3.3437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -4.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -5.4832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -4.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -5.2844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990   -4.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6733   -5.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476   -4.2205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2220   -4.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963   -4.0218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorotetradec-5-ene

>  <INPUT>
DTXSID80896665

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896665

>  <PREFERRED_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorotetradec-5-ene

>  <CASRN>
104504-30-5

>  <INCHIKEY>
IYAUTGRZIRZZES-MDZDMXLPSA-N

>  <IUPAC_NAME>
(5E)-1,1,1,2,2,3,3,4,4-Nonafluorotetradec-5-ene

>  <SMILES>
CCCCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H19F9/c1-2-3-4-5-6-7-8-9-10-11(15,16)12(17,18)13(19,20)14(21,22)23/h9-10H,2-8H2,1H3/b10-9+

>  <MOLECULAR_FORMULA>
C14H19F9

>  <AVERAGE_MASS>
358.292

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.134304079

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-7,7,8,8,9,9,10,10,10-Nonafluoro-5-iododec-5-en-1-ol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.1391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.1976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -2.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -0.4767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -4.0806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -3.4877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -2.0810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -4.7549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -4.1620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.2790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -2.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -5.4292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -4.8363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    0.5929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -5.5687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406   -3.4296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -6.1035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-7,7,8,8,9,9,10,10,10-Nonafluoro-5-iododec-5-en-1-ol

>  <INPUT>
DTXSID70896679

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896679

>  <PREFERRED_NAME>
(5E)-7,7,8,8,9,9,10,10,10-Nonafluoro-5-iododec-5-en-1-ol

>  <CASRN>
137648-89-6

>  <INCHIKEY>
GPTNHZCPZCSMSK-AATRIKPKSA-N

>  <IUPAC_NAME>
(5E)-7,7,8,8,9,9,10,10,10-Nonafluoro-5-iododec-5-en-1-ol

>  <SMILES>
OCCCC\C(I)=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F9IO/c11-7(12,5-6(20)3-1-2-4-21)8(13,14)9(15,16)10(17,18)19/h5,21H,1-4H2/b6-5+

>  <MOLECULAR_FORMULA>
C10H10F9IO

>  <AVERAGE_MASS>
444.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.96326

>  <MOL_FILE>
MOL_FILE

$$$$
(5E)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-5-ene
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.4484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    1.9825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    4.0011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    4.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.3042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    5.3348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    6.1158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    4.6379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    6.6685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    7.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387    5.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    8.0022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    8.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197    7.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    9.3359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   10.1049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007    8.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360   10.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   11.4386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    9.9727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   12.0033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549   12.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3359   13.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8739   13.4812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6549   14.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1928   14.8870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
(5E)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-5-ene

>  <INPUT>
DTXSID30895461

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895461

>  <PREFERRED_NAME>
(5E)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-5-ene

>  <CASRN>
210491-04-6

>  <INCHIKEY>
NOHLLTHGANBXNS-AATRIKPKSA-N

>  <IUPAC_NAME>
(5E)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-5-ene

>  <SMILES>
CCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F17/c1-2-3-4-5-6-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,2-4H2,1H3/b6-5+

>  <MOLECULAR_FORMULA>
C14H11F17

>  <AVERAGE_MASS>
502.215

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
502.058929125

>  <MOL_FILE>
MOL_FILE

$$$$
(5Z)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododec-5-ene
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.2155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.1418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -2.4310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.2210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -2.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.4788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.0190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -3.5728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.8840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.3819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.9466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -3.4991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    2.2345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    3.7447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    4.3095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    5.6723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    3.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    5.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
(5Z)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododec-5-ene

>  <INPUT>
DTXSID20895314

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895314

>  <PREFERRED_NAME>
(5Z)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododec-5-ene

>  <CASRN>
107831-93-6

>  <INCHIKEY>
FOSSNNCPAUONPQ-WAYWQWQTSA-N

>  <IUPAC_NAME>
(5Z)-1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododec-5-ene

>  <SMILES>
CCCC\C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F9I/c1-2-3-4-6(20)5-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,2-4H2,1H3/b6-5-

>  <MOLECULAR_FORMULA>
C10H10F9I

>  <AVERAGE_MASS>
428.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.96835

>  <MOL_FILE>
MOL_FILE

$$$$
(6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedionato-κappaO3,κappaO5)(triethylphosphine)silver
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    2.5316   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.2262   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.2262   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    2.6503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    3.8567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -2.5316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.5316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    3.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    1.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -3.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -3.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -4.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -3.7974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -1.8394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -4.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -3.7974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -4.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -2.4723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -4.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -3.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -5.5972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -5.0632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1   1  14  -1
M  END
>  <Molecule Name>
(6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedionato-κappaO3,κappaO5)(triethylphosphine)silver

>  <INPUT>
DTXSID70897045

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897045

>  <PREFERRED_NAME>
(6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedionato-κappaO3,κappaO5)(triethylphosphine)silver

>  <CASRN>
165461-74-5

>  <INCHIKEY>
QLRSSSFLNYHRCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
(6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyloctane-3,5-dionato-kappa~2~O~3~,O~5~)(triethylphosphane)silver

>  <SMILES>
[Ag+].CCP(CC)CC.CC(C)(C)C(=O)[CH-]C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F7O2.C6H15P.Ag/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-4-7(5-2)6-3;/h4H,1-3H3;4-6H2,1-3H3;/q-1;;+1

>  <MOLECULAR_FORMULA>
C16H25AgF7O2P

>  <AVERAGE_MASS>
521.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.05313

>  <MOL_FILE>
MOL_FILE

$$$$
(6E)-1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-4,4,9,9-tetrakis(trifluoromethyl)dodec-6-ene
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -1.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -2.8003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -4.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -4.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -5.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -7.1867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -5.6750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -5.6750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -8.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -7.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -7.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -5.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -6.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -4.3864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -6.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -6.8274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -8.0541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -7.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276   -7.9054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -6.3937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -9.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136   -7.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1693   -9.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3019   -6.3194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -4.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -6.3194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0045   -5.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3019   -9.3428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -9.3428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902  -10.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763  -10.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529  -10.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646  -12.2918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389  -13.7291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4506  -12.2175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272  -12.2175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
(6E)-1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-4,4,9,9-tetrakis(trifluoromethyl)dodec-6-ene

>  <INPUT>
DTXSID80895638

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895638

>  <PREFERRED_NAME>
(6E)-1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-4,4,9,9-tetrakis(trifluoromethyl)dodec-6-ene

>  <CASRN>
1946796-71-9

>  <INCHIKEY>
FVKWUSQLPAJKRY-OWOJBTEDSA-N

>  <IUPAC_NAME>
(6E)-1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-4,4,9,9-tetrakis(trifluoromethyl)dodec-6-ene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(C\C=C\CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H6F26/c17-7(18,9(21,22)15(37,38)39)5(11(25,26)27,12(28,29)30)3-1-2-4-6(13(31,32)33,14(34,35)36)8(19,20)10(23,24)16(40,41)42/h1-2H,3-4H2/b2-1+

>  <MOLECULAR_FORMULA>
C16H6F26

>  <AVERAGE_MASS>
692.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
692.005432431

>  <MOL_FILE>
MOL_FILE

$$$$
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,13-Tridecafluorotridec-6-ene
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    2.4146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    3.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.9578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    4.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    4.0244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.7627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    5.4166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    4.8292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445    3.5675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    6.2214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318    5.6341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935    4.9489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    5.7537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6169    5.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786    5.8734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403    5.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020    6.0039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,13-Tridecafluorotridec-6-ene

>  <INPUT>
DTXSID60895373

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895373

>  <PREFERRED_NAME>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,13-Tridecafluorotridec-6-ene

>  <CASRN>
350608-60-5

>  <INCHIKEY>
CYIMORLVMXKPBZ-VOTSOKGWSA-N

>  <IUPAC_NAME>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,13-Tridecafluorotridec-6-ene

>  <SMILES>
CCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F13/c1-2-3-4-5-6-7-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/b7-6+

>  <MOLECULAR_FORMULA>
C13H13F13

>  <AVERAGE_MASS>
416.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
416.080966538

>  <MOL_FILE>
MOL_FILE

$$$$
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoropentadec-6-ene
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.4558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.9954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    2.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.1504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    3.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    3.2125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    4.6016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947    4.0156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    2.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    5.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    4.8187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    3.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    6.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    5.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855    4.3629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    7.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    6.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    5.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    7.8141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    7.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894    6.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8484    7.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1073    6.6746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3662    7.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6252    6.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8841    7.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoropentadec-6-ene

>  <INPUT>
DTXSID70895465

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895465

>  <PREFERRED_NAME>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoropentadec-6-ene

>  <CASRN>
350608-65-0

>  <INCHIKEY>
ZTVGSHHXGFOBPF-VOTSOKGWSA-N

>  <IUPAC_NAME>
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoropentadec-6-ene

>  <SMILES>
CCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H13F17/c1-2-3-4-5-6-7-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,2-5H2,1H3/b7-6+

>  <MOLECULAR_FORMULA>
C15H13F17

>  <AVERAGE_MASS>
516.242

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
516.07457919

>  <MOL_FILE>
MOL_FILE

$$$$
(6H-Perfluorohexyl)methyl acrylate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -1.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -2.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.4190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.9350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.9490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.5669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -0.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.7501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    1.1832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.2818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -3.8700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -3.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.4683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.5636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -3.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -4.7081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -2.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8738   -3.1921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
(6H-Perfluorohexyl)methyl acrylate

>  <INPUT>
DTXSID80184039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80184039

>  <PREFERRED_NAME>
(6H-Perfluorohexyl)methyl acrylate

>  <CASRN>
2993-85-3

>  <INCHIKEY>
QJEJDNMGOWJONG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl prop-2-enoate

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C10H6F12O2/c1-2-4(23)24-3-6(13,14)8(17,18)10(21,22)9(19,20)7(15,16)5(11)12/h2,5H,1,3H2

>  <MOLECULAR_FORMULA>
C10H6F12O2

>  <AVERAGE_MASS>
386.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.017617389

>  <MOL_FILE>
MOL_FILE

$$$$
(6H-Perfluorohexyl)methyl methacrylate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -2.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.4180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -1.9304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    0.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.6353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -3.1476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -2.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.8361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    1.1927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -3.8607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698    0.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.7665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -2.5574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -3.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -4.6968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879   -2.4837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616   -0.9099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8527   -3.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
(6H-Perfluorohexyl)methyl methacrylate

>  <INPUT>
DTXSID70177132

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70177132

>  <PREFERRED_NAME>
(6H-Perfluorohexyl)methyl methacrylate

>  <CASRN>
2261-99-6

>  <INCHIKEY>
YJKHMSPWWGBKTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3

>  <MOLECULAR_FORMULA>
C11H8F12O2

>  <AVERAGE_MASS>
400.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.033267454

>  <MOL_FILE>
MOL_FILE

$$$$
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-7-ene
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    2.1936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.6975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    2.7224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    3.5548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.0586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    4.0835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    4.9160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    3.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    5.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    6.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    4.8035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    6.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    7.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    6.1534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    8.1671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    8.9995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    7.5146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    9.5282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    9.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   10.9569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   11.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   10.3157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246   12.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   13.1618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   11.6769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   13.6793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   14.5117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033   13.0043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   15.0405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571   15.8729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445   14.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   16.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   17.2341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082   15.7154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   17.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   18.6065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607   17.1103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   19.1240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   19.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244   18.4715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   20.4852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   21.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895   21.3176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768   19.8327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-7-ene

>  <INPUT>
DTXSID00896687

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896687

>  <PREFERRED_NAME>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-7-ene

>  <CASRN>
51249-68-4

>  <INCHIKEY>
JISMRVMIFFWXIX-OWOJBTEDSA-N

>  <IUPAC_NAME>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-7-ene

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

>  <INCHI_STRING>
InChI=1S/C16H2F30/c17-3(18,1-2-4(19,20)6(23,24)8(27,28)11(33,34)13(37,38)15(41,42)43)5(21,22)7(25,26)9(29,30)10(31,32)12(35,36)14(39,40)16(44,45)46/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C16H2F30

>  <AVERAGE_MASS>
764.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
763.967744954

>  <MOL_FILE>
MOL_FILE

$$$$
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -2.6452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -2.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189   -0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -2.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -4.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -3.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -4.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -2.0060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -4.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -5.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -2.6893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -4.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282   -3.9678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5067   -4.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853   -3.8356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638   -4.5189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3423   -3.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6208   -4.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8994   -3.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   -4.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4564   -3.4388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   -4.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0135   -3.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene

>  <INPUT>
DTXSID50896677

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896677

>  <PREFERRED_NAME>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene

>  <CASRN>
125081-49-4

>  <INCHIKEY>
JJMVDGDNGYCDLM-VAWYXSNFSA-N

>  <IUPAC_NAME>
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene

>  <SMILES>
CCCCCCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+

>  <MOLECULAR_FORMULA>
C18H23F13

>  <AVERAGE_MASS>
486.361

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
486.15921686

>  <MOL_FILE>
MOL_FILE

$$$$
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -1.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.3611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.6345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -2.0527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -3.3260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -0.6476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -2.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -4.0066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -3.4248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -4.6981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -2.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -4.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -5.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -2.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133   -4.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010   -6.0703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -3.3919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -5.4885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -6.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   -4.0834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600   -6.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333   -5.3677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0066   -6.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799   -5.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5533   -5.9385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266   -5.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0999   -5.8068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3733   -4.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene

>  <INPUT>
DTXSID30896675

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896675

>  <PREFERRED_NAME>
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene

>  <CASRN>
84201-60-5

>  <INCHIKEY>
UNXXMDJDQMKIJO-BQYQJAHWSA-N

>  <IUPAC_NAME>
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene

>  <SMILES>
CCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H15F17/c1-2-3-4-5-6-7-8-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8H,2-6H2,1H3/b8-7+

>  <MOLECULAR_FORMULA>
C16H15F17

>  <AVERAGE_MASS>
530.269

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
530.090229254

>  <MOL_FILE>
MOL_FILE

$$$$
(8E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-8-ene
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.2313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -0.4229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -1.9527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -2.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.1840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -3.6939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -2.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -4.4153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -4.9252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -4.1168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -5.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -6.1565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   -5.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -6.8779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -7.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -6.5794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -8.0968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466   -8.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271   -7.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -9.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550   -9.8504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470   -9.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554  -11.0071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2360  -10.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6241  -11.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6639  -12.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0444  -11.4300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4326  -12.9598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4723  -13.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8529  -12.6613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410  -14.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2807  -14.7010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6613  -13.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0494  -15.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0892  -15.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4697  -15.1239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8579  -16.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8976  -17.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2782  -16.3552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663  -17.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7060  -18.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5145  -19.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0866  -17.5865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4747  -19.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
(8E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-8-ene

>  <INPUT>
DTXSID40896686

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896686

>  <PREFERRED_NAME>
(8E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-8-ene

>  <CASRN>
35709-15-0

>  <INCHIKEY>
CQYGHSAZXARHMT-OWOJBTEDSA-N

>  <IUPAC_NAME>
(8E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluorohexadec-8-ene

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

>  <INCHI_STRING>
InChI=1S/C16H2F30/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C16H2F30

>  <AVERAGE_MASS>
764.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
763.967744954

>  <MOL_FILE>
MOL_FILE

$$$$
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadec-9-ene
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -1.9523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -2.4622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -3.1834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -3.6933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -2.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -4.4145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -4.9244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -4.1161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -5.6456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -6.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -5.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -6.8767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -7.3866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   -6.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -8.1078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -8.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -7.8094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -9.3265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -9.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467   -9.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353  -10.5576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747  -11.0799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8664  -11.0053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6747  -12.2364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0550  -11.4281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436  -12.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4830  -13.4675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8633  -12.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519  -14.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2913  -14.6986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6716  -13.8903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0602  -15.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0996  -15.9297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4799  -15.1214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8685  -16.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9079  -17.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2882  -16.3525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6768  -17.8820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7162  -18.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0965  -17.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4851  -19.1131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5245  -19.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9048  -18.8147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2934  -20.3318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3328  -20.8541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1411  -22.0852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7131  -20.0458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1017  -21.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadec-9-ene

>  <INPUT>
DTXSID50896692

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896692

>  <PREFERRED_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadec-9-ene

>  <CASRN>
51249-70-8

>  <INCHIKEY>
COSIKBRYNURQMV-OWOJBTEDSA-N

>  <IUPAC_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadec-9-ene

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

>  <INCHI_STRING>
InChI=1S/C18H2F34/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2-4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h1-2H/b2-1+

>  <MOLECULAR_FORMULA>
C18H2F34

>  <AVERAGE_MASS>
864.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
863.961357606

>  <MOL_FILE>
MOL_FILE

$$$$
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.9589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.7263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -3.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -2.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -4.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -3.4225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -4.6991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -2.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -4.1158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450   -5.3924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   -2.7072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -4.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -6.0747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183   -3.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -5.4804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -6.7570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948   -4.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891   -6.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7657   -5.3484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0422   -6.0307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3188   -5.2163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5954   -5.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8719   -5.0843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485   -5.7666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4251   -4.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7016   -5.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9782   -4.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2548   -5.5024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5313   -4.6881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene

>  <INPUT>
DTXSID60896683

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896683

>  <PREFERRED_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene

>  <CASRN>
124921-25-1

>  <INCHIKEY>
ZFYUUPVIDOJWAX-VAWYXSNFSA-N

>  <IUPAC_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene

>  <SMILES>
CCCCCCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H23F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,2-10H2,1H3/b12-11+

>  <MOLECULAR_FORMULA>
C20H23F17

>  <AVERAGE_MASS>
586.377

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.152829512

>  <MOL_FILE>
MOL_FILE

$$$$
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadec-9-ene
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.6818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -1.9574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.7258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -2.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -2.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -3.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.6378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -2.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -4.0028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -3.4090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -4.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -2.0014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -4.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -5.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465   -2.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293   -4.7726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -6.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111   -3.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2049   -5.4654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912   -6.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   -4.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806   -6.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7562   -5.3334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -6.0152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3074   -5.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5830   -5.8832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8586   -5.0695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1343   -5.7513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4099   -4.9375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6855   -5.6193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9611   -4.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadec-9-ene

>  <INPUT>
DTXSID80896680

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896680

>  <PREFERRED_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadec-9-ene

>  <CASRN>
113999-61-4

>  <INCHIKEY>
YDKKPMDGMXMFMV-MDZDMXLPSA-N

>  <IUPAC_NAME>
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadec-9-ene

>  <SMILES>
CCCCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H19F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h9-10H,2-8H2,1H3/b10-9+

>  <MOLECULAR_FORMULA>
C18H19F17

>  <AVERAGE_MASS>
558.323

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.121529383

>  <MOL_FILE>
MOL_FILE

$$$$
(Dimethyl{3-[(perfluorodecanoyl)amino]propyl}ammonio)acetate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -1.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -1.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -2.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -4.3456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -4.2707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -4.2707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -5.7942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -5.7192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -5.7192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -7.2427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -7.1678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -7.1678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -8.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -8.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -8.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245  -10.1398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241  -10.0649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229  -10.0649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994  -11.5883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491  -11.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978  -11.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743  -13.0369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742  -12.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727  -12.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492  -14.4854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870  -15.1972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -15.1972   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103  -16.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964  -17.3575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713  -18.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574  -19.5303   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435  -20.2546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456  -20.7666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691  -18.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184  -21.7031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822  -22.4149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9045  -22.4149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  35   1  41  -1
M  END
>  <Molecule Name>
(Dimethyl{3-[(perfluorodecanoyl)amino]propyl}ammonio)acetate

>  <INPUT>
DTXSID30892950

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30892950

>  <PREFERRED_NAME>
(Dimethyl{3-[(perfluorodecanoyl)amino]propyl}ammonio)acetate

>  <CASRN>
70674-74-7

>  <INCHIKEY>
SIPZTYNQWUTWPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dimethyl{3-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)amino]propyl}azaniumyl)acetate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C17H15F19N2O3/c1-38(2,6-7(39)40)5-3-4-37-8(41)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h3-6H2,1-2H3,(H-,37,39,40,41)

>  <MOLECULAR_FORMULA>
C17H15F19N2O3

>  <AVERAGE_MASS>
656.288

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
656.077927448

>  <MOL_FILE>
MOL_FILE

$$$$
(Dimethyl{3-[(perfluorooctanoyl)amino]propyl}ammonio)acetate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.7229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.6848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -1.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.4457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -0.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -2.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -2.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.7609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -3.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -1.4838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -4.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -2.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -4.8698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -4.3372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -2.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -5.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -3.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642   -6.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440   -5.7956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2995   -4.9713   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -7.2667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2234   -7.9895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473   -9.4606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028  -10.1835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267  -11.6546   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506  -13.1256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978  -11.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034  -11.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5061  -13.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4300  -15.3196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616  -13.0242   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  29   1  35  -1
M  END
>  <Molecule Name>
(Dimethyl{3-[(perfluorooctanoyl)amino]propyl}ammonio)acetate

>  <INPUT>
DTXSID70892590

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70892590

>  <PREFERRED_NAME>
(Dimethyl{3-[(perfluorooctanoyl)amino]propyl}ammonio)acetate

>  <CASRN>
90179-39-8

>  <INCHIKEY>
FTAFFTSOJBRORR-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dimethyl{3-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl}azaniumyl)acetate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)

>  <MOLECULAR_FORMULA>
C15H15F15N2O3

>  <AVERAGE_MASS>
556.272

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.084314796

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptadecafluorooctyl)(dimethyl)silane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.3764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -0.4516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.3872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    3.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.1398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    3.1830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    4.5594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    1.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    3.9787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    5.3551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    2.7313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    4.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    3.5271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    6.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    5.5702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091    4.3228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    6.9466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790    6.3659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2264    7.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564    5.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    7.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptadecafluorooctyl)(dimethyl)silane

>  <INPUT>
DTXSID20772777

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20772777

>  <PREFERRED_NAME>
(Heptadecafluorooctyl)(dimethyl)silane

>  <CASRN>
198283-43-1

>  <INCHIKEY>
QFVRNIYYIPHRNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptadecafluorooctyl)(dimethyl)silane

>  <SMILES>
C[SiH](C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F17Si/c1-28(2)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,1-2H3

>  <MOLECULAR_FORMULA>
C10H7F17Si

>  <AVERAGE_MASS>
478.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.004555531

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptadecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.8318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -2.8318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -4.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -4.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -5.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -5.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -5.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -7.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -7.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -7.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -8.7209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -8.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -8.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263  -10.1744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272  -10.0993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301  -10.0993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014  -11.6279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520  -11.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053  -11.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766  -13.0814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675  -13.7956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639  -13.7956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426  -15.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887  -15.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022  -15.9759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptadecafluorooctyl)benzene

>  <INPUT>
DTXSID40447056

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40447056

>  <PREFERRED_NAME>
(Heptadecafluorooctyl)benzene

>  <CASRN>
87405-83-2

>  <INCHIKEY>
CYLIQDNNFMKOLN-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptadecafluorooctyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H5F17/c15-7(16,6-4-2-1-3-5-6)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-5H

>  <MOLECULAR_FORMULA>
C14H5F17

>  <AVERAGE_MASS>
496.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
496.011978932

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptadecafluorooctyl)oxirane
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.3264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.2541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    1.6882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.2171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.1817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    1.7605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    0.2894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463   -1.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    1.8329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7897   -1.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7897    1.9052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2609    0.4341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3332   -0.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3332    1.9776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8044    0.5065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -0.8923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767    2.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3478    0.5788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4202   -0.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4202    2.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8913    0.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2298    1.4350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2298   -0.0362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptadecafluorooctyl)oxirane

>  <INPUT>
DTXSID00471973

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00471973

>  <PREFERRED_NAME>
(Heptadecafluorooctyl)oxirane

>  <CASRN>
52835-16-2

>  <INCHIKEY>
WYQHIAPIABYQRN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptadecafluorooctyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1

>  <INCHI_STRING>
InChI=1/C10H3F17O/c11-3(12,2-1-28-2)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F17O

>  <AVERAGE_MASS>
462.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.991243488

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptadecafluorooctyl)trimethylsilane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.6620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.7901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    1.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.3239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -2.5624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.9965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -0.6299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -3.2350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -2.6585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -1.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -3.8970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -3.3311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -1.9645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -4.5696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997   -3.9931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9898   -2.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5377   -5.2316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -4.6657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3564   -3.2991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9044   -5.9042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9329   -5.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2996   -6.0003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7230   -3.9611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2710   -6.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptadecafluorooctyl)trimethylsilane

>  <INPUT>
DTXSID70399897

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70399897

>  <PREFERRED_NAME>
(Heptadecafluorooctyl)trimethylsilane

>  <CASRN>
52112-19-3

>  <INCHIKEY>
CSSFUEGQVWQFKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptadecafluorooctyl)(trimethyl)silane

>  <SMILES>
C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F17Si/c1-29(2,3)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h1-3H3

>  <MOLECULAR_FORMULA>
C11H9F17Si

>  <AVERAGE_MASS>
492.251

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.020205596

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptafluorobutanoyl)pivaloylmethane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    4.6318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    6.1758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    6.9477   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    6.9477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    8.4917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    9.2757   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    9.2757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   10.0598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   10.6146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    8.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptafluorobutanoyl)pivaloylmethane

>  <INPUT>
DTXSID3066215

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3066215

>  <PREFERRED_NAME>
(Heptafluorobutanoyl)pivaloylmethane

>  <CASRN>
17587-22-3

>  <INCHIKEY>
SQNZLBOJCWQLGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyloctane-3,5-dione

>  <SMILES>
CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3

>  <MOLECULAR_FORMULA>
C10H11F7O2

>  <AVERAGE_MASS>
296.185

>  <NUMBER_OF_PUBMED_ARTICLES>
4

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.064726735

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -6.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -8.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -8.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -8.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptafluoropropyl)benzene

>  <INPUT>
DTXSID50895206

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895206

>  <PREFERRED_NAME>
(Heptafluoropropyl)benzene

>  <CASRN>
378-98-3

>  <INCHIKEY>
OZYMPEDHLCZKFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptafluoropropyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C9H5F7/c10-7(11,6-4-2-1-3-5-6)8(12,13)9(14,15)16/h1-5H

>  <MOLECULAR_FORMULA>
C9H5F7

>  <AVERAGE_MASS>
246.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
246.027947302

>  <MOL_FILE>
MOL_FILE

$$$$
(Heptafluoropropyl)trimethylsilane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.7970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.6677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.1755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -0.4523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.5939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    0.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    2.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    2.3909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.1416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    3.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
(Heptafluoropropyl)trimethylsilane

>  <INPUT>
DTXSID70400078

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70400078

>  <PREFERRED_NAME>
(Heptafluoropropyl)trimethylsilane

>  <CASRN>
3834-42-2

>  <INCHIKEY>
PKLASFRWKXWKII-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptafluoropropyl)(trimethyl)silane

>  <SMILES>
C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H9F7Si/c1-14(2,3)6(12,13)4(7,8)5(9,10)11/h1-3H3

>  <MOLECULAR_FORMULA>
C6H9F7Si

>  <AVERAGE_MASS>
242.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.036173966

>  <MOL_FILE>
MOL_FILE

$$$$
(Nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -4.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -5.7496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -5.7496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -7.2812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -8.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -8.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -9.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -9.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026  -10.1937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
(Nonafluorobutyl)benzene

>  <INPUT>
DTXSID20454425

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20454425

>  <PREFERRED_NAME>
(Nonafluorobutyl)benzene

>  <CASRN>
2398-75-6

>  <INCHIKEY>
PACASBRIKDMTSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Nonafluorobutyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F9/c11-7(12,6-4-2-1-3-5-6)8(13,14)9(15,16)10(17,18)19/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F9

>  <AVERAGE_MASS>
296.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.024753628

>  <MOL_FILE>
MOL_FILE

$$$$
(Nonafluorobutyl)carbonimidoyl
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.4421   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    1.0230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.4930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -0.9984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494   -0.1972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.7133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -2.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -1.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -2.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -4.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517   -2.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -4.1538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
(Nonafluorobutyl)carbonimidoyl

>  <INPUT>
DTXSID40896681

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896681

>  <PREFERRED_NAME>
(Nonafluorobutyl)carbonimidoyl

>  <CASRN>
424-32-8

>  <INCHIKEY>
AYDXKPOYEKGWOI-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Nonafluorobutyl)carbonimidoyl

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

>  <INCHI_STRING>
InChI=1S/C5F11N/c6-1(7)17-5(15,16)3(10,11)2(8,9)4(12,13)14

>  <MOLECULAR_FORMULA>
C5F11N

>  <AVERAGE_MASS>
283.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.985508797

>  <MOL_FILE>
MOL_FILE

$$$$
(Nonafluorobutyl)phosphonic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    4.6585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    6.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    7.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
(Nonafluorobutyl)phosphonic acid

>  <INPUT>
DTXSID20895410

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895410

>  <PREFERRED_NAME>
(Nonafluorobutyl)phosphonic acid

>  <CASRN>
52299-24-8

>  <INCHIKEY>
AUBOIAPNLUHLAF-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Nonafluorobutyl)phosphonic acid

>  <SMILES>
OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F9O3P/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)

>  <MOLECULAR_FORMULA>
C4H2F9O3P

>  <AVERAGE_MASS>
300.016

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.959784389

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-1-butyl)butane-1,3-dione
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.6417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.8688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -2.5105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.9251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -0.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -3.1522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -2.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -1.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -3.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -3.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8786   -4.6270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -2.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5355   -3.0171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031   -4.4356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977   -2.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-1-butyl)butane-1,3-dione

>  <INPUT>
DTXSID70379715

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379715

>  <PREFERRED_NAME>
(Perfluoro-1-butyl)butane-1,3-dione

>  <CASRN>
355-84-0

>  <INCHIKEY>
NQPVZXRGQCXFLN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluorooctane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F9O2

>  <AVERAGE_MASS>
304.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-11-methyldodecyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.3789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.7577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.5279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    3.7887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    3.5651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    4.8198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    3.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    5.3539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    4.9440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.3354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    4.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    3.1552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    5.7638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    5.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    6.5589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    3.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    5.9874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    4.7577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    7.3663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    6.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    5.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    8.1737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    7.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    6.3725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    8.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370    8.4098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    9.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451    7.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2668    9.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    7.9874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   10.5960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966   10.0246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    8.7948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892   11.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7264   10.8321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4345    9.6023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9190   12.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9562   11.6395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1860   10.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4158   11.7265   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6456   11.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5710    9.5650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8753   11.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8008   13.4034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1051   11.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-11-methyldodecyl)ethyl methacrylate

>  <INPUT>
DTXSID40880969

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880969

>  <PREFERRED_NAME>
(Perfluoro-11-methyldodecyl)ethyl methacrylate

>  <CASRN>
74256-15-8

>  <INCHIKEY>
NZSKSDOUVOVFHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Tetracosafluoro-13-(trifluoromethyl)tetradecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H9F27O2/c1-5(2)6(47)48-4-3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C19H9F27O2

>  <AVERAGE_MASS>
782.236

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
782.017139931

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-13-methyltetradecyl)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -1.2146   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.7817   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.6975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.3589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    0.8659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174    1.5273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -1.0463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947   -0.5291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971   -1.7438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763    0.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536   -1.2266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -2.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9353    0.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5125   -1.9241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150   -3.1388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2942   -0.5652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714   -2.6217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6531   -1.2627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1739   -3.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2304   -3.3192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -4.5338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0121   -1.9602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5893   -4.0167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8918   -5.2313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3710   -2.6577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9482   -4.7142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2507   -5.9288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7299   -3.3552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3072   -5.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0888   -4.0527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6097   -6.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6661   -6.1092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9686   -7.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4478   -4.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0250   -6.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3275   -8.0213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8067   -5.4477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3840   -7.5042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1656   -6.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6864   -8.7188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7429   -8.2017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0454   -9.4163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5246   -9.4163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9455   -7.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3063  -10.6309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8835   -8.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8271  -10.6309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1481   -6.1813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4126   -7.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7531   -5.6522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-13-methyltetradecyl)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID70881065

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881065

>  <PREFERRED_NAME>
(Perfluoro-13-methyltetradecyl)ethyl dihydrogen phosphate

>  <CASRN>
93857-42-2

>  <INCHIKEY>
JXRICVNTWCQEIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-Octacosafluoro-15-(trifluoromethyl)hexadecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)

>  <MOLECULAR_FORMULA>
C17H6F31O4P

>  <AVERAGE_MASS>
894.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
893.950868724

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-15-methylhexadecyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.1466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    2.7604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.5268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    3.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    4.8368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    3.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    5.0200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    5.1299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    2.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    4.3849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.1512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    5.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    5.1910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    3.9574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    6.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    5.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    4.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    7.3773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    6.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    5.5819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    8.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8430    7.6338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    6.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    9.0140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    8.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729    7.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    9.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3103    9.2583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    8.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4920   10.6385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5439   10.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523    8.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256   11.4569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7776   10.8828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982    9.6492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592   12.2630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0112   11.6889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074   10.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1928   13.0691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   12.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9532   11.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   13.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4784   13.3134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   12.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6601   14.6936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121   14.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4083   12.8859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8937   15.4997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9457   14.9257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1793   14.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4130   15.0234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6466   14.3150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5733   12.8737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8802   15.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1138   14.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-15-methylhexadecyl)ethyl acrylate

>  <INPUT>
DTXSID10240839

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10240839

>  <PREFERRED_NAME>
(Perfluoro-15-methylhexadecyl)ethyl acrylate

>  <CASRN>
94158-63-1

>  <INCHIKEY>
QOFPQLOFSZXYPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-Dotriacontafluoro-17-(trifluoromethyl)octadecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C22H7F35O2/c1-2-5(58)59-4-3-6(23,24)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)19(48,49)17(44,45)15(40,41)13(36,37)11(32,33)9(28,29)7(25,21(52,53)54)22(55,56)57/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C22H7F35O2

>  <AVERAGE_MASS>
968.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
967.98871517

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-15-methylhexadecyl)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.2155   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.7823   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.6980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.3599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    0.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -1.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7996   -0.5295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016   -1.7450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5819    0.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596   -1.2275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -2.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418    0.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195   -1.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8215   -3.1411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3017   -0.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8794   -2.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1814   -3.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6617   -1.2636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2393   -3.3216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5413   -4.5371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0216   -1.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5993   -4.0196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9012   -5.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3815   -2.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9592   -4.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2612   -5.9331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7414   -3.3577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3191   -5.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6211   -6.6311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1134   -4.0557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6790   -6.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9810   -7.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4613   -4.7537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0390   -6.8117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3409   -8.0272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8212   -5.4517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3989   -7.5097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7009   -8.7252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1811   -6.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7588   -8.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0608   -9.4232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5411   -6.8478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1187   -8.9057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4557   -7.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4207  -10.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4787   -9.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7807  -10.8192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2609  -10.8192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6821   -8.5928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0432  -12.0347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6209  -10.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5629  -12.0347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8856   -7.5819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1504   -9.0501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8156   -7.3893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-15-methylhexadecyl)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID30241126

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30241126

>  <PREFERRED_NAME>
(Perfluoro-15-methylhexadecyl)ethyl dihydrogen phosphate

>  <CASRN>
94231-59-1

>  <INCHIKEY>
VHQPVCVRRDZXSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-Dotriacontafluoro-17-(trifluoromethyl)octadecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H6F35O4P/c20-3(21,1-2-58-59(55,56)57)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)16(45,46)14(41,42)12(37,38)10(33,34)8(29,30)6(25,26)4(22,18(49,50)51)19(52,53)54/h1-2H2,(H2,55,56,57)

>  <MOLECULAR_FORMULA>
C19H6F35O4P

>  <AVERAGE_MASS>
994.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
993.944481376

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-15-methylhexadecyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    2.7625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.7953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    3.5713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    4.8281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    3.3349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    5.1392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    2.3394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    4.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    3.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    5.7614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    5.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    3.9571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    6.5703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    5.9979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    4.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    7.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    6.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    5.5748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694    8.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    7.6155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    6.3836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013    8.9968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421    8.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513    7.1924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2332    9.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740    9.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833    8.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   10.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059   10.0421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152    8.8101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6971   11.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7378   10.8509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4471    9.6190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290   12.2321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9698   11.6597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6790   10.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1609   13.0410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2017   12.4686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110   11.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3928   13.8498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4336   13.2774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429   12.0455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6248   14.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6655   14.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3748   12.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8567   15.4675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8975   14.8951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1294   14.1858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3613   14.9946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5932   14.2853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5186   12.8419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8251   15.0942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7505   16.6870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0571   14.3849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-15-methylhexadecyl)ethyl methacrylate

>  <INPUT>
DTXSID80240841

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80240841

>  <PREFERRED_NAME>
(Perfluoro-15-methylhexadecyl)ethyl methacrylate

>  <CASRN>
94158-65-3

>  <INCHIKEY>
BEMICOOQLAQVTK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-Dotriacontafluoro-17-(trifluoromethyl)octadecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H9F35O2/c1-5(2)6(59)60-4-3-7(24,25)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)20(49,50)18(45,46)16(41,42)14(37,38)12(33,34)10(29,30)8(26,22(53,54)55)23(56,57)58/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C23H9F35O2

>  <AVERAGE_MASS>
982.267

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
982.004365235

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-3-methylbutyl)-2-hydroxypropyl acrylate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.3796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.1876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    2.7593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    3.7909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    4.8226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    3.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    5.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    5.1333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.3367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.3751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    3.1446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    5.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    5.1830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    4.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    3.0203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    5.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    4.5491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0304    5.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558    6.9480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609    4.6361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4914    5.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-3-methylbutyl)-2-hydroxypropyl acrylate

>  <INPUT>
DTXSID60379880

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379880

>  <PREFERRED_NAME>
(Perfluoro-3-methylbutyl)-2-hydroxypropyl acrylate

>  <CASRN>
16083-76-4

>  <INCHIKEY>
UMWCHHTXFDYJDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2

>  <MOLECULAR_FORMULA>
C11H9F11O3

>  <AVERAGE_MASS>
398.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
398.037603943

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-5-methylhexyl)ethyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.5289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    3.7912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    3.5675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    4.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    3.3313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    5.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    5.1337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    2.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    4.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    3.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    5.7552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    3.9528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    6.5631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    5.9913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    4.7608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    7.3711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700    6.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    6.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311    6.8987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    6.1902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1871    4.7483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    6.9982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4177    8.5892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    6.2897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-5-methylhexyl)ethyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID60379901

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379901

>  <PREFERRED_NAME>
(Perfluoro-5-methylhexyl)ethyl 2-methylprop-2-enoate

>  <CASRN>
50836-66-3

>  <INCHIKEY>
SAIYGCOTLRCBJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F15O2/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C13H9F15O2

>  <AVERAGE_MASS>
482.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
482.036301975

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-7-methyloctyl)-2-hydroxypropyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    2.1927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.1495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    2.7658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    1.5324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    3.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    3.5757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    4.8340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    5.0209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    5.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.3423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    4.3855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    3.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    5.7684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    5.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    3.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    6.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    5.9927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    4.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    7.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    6.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    5.5691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    8.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    7.5999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310    6.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110    8.9828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542    8.4097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2877    7.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129    6.2543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5211    8.5093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545    7.7992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9879    8.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9132   10.2162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2213    7.9113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1466    6.4661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4548    8.7211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-7-methyloctyl)-2-hydroxypropyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID10379911

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379911

>  <PREFERRED_NAME>
(Perfluoro-7-methyloctyl)-2-hydroxypropyl 2-methylprop-2-enoate

>  <CASRN>
88752-37-8

>  <INCHIKEY>
WNVNMSONKCMAPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H11F19O3/c1-5(2)7(37)38-4-6(36)3-8(17,18)10(20,21)12(24,25)14(28,29)13(26,27)11(22,23)9(19,15(30,31)32)16(33,34)35/h6,36H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C16H11F19O3

>  <AVERAGE_MASS>
612.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
612.040479311

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-7-methyloctyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.3598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.6859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -1.2154   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.7942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.5776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.9976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7992   -0.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133   -1.6968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935    0.8785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1591   -1.1914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9533    0.1685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731   -2.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -1.8773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -3.0927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3252   -0.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.5753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6730   -1.2154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1808   -3.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2386   -3.2612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0208   -1.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5527   -4.4767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5984   -3.9592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9125   -5.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9354   -2.4188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9583   -4.6451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2723   -5.8606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7525   -5.8606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1617   -3.6222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0545   -7.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1124   -5.0663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5347   -7.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2832   -2.4188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6298   -4.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3651   -2.5993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-7-methyloctyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID20880462

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880462

>  <PREFERRED_NAME>
(Perfluoro-7-methyloctyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
54009-73-3

>  <INCHIKEY>
SGZKPGFLGSWOJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)

>  <MOLECULAR_FORMULA>
C12H8F19O5P

>  <AVERAGE_MASS>
624.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.980595453

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-9-methyldecyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.3804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    2.1867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.1466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    2.7608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.5270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    3.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.5671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    4.8376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    3.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    5.0208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    5.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    2.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    4.3856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    3.1517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    5.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    5.2040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    3.9702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    6.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    6.0225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    4.7887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    7.4029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    6.8288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069    5.5950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    8.2092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    7.6473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285    6.4134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    9.0277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    8.4535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501    7.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    9.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876    9.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    8.0260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692   10.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215   10.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553    9.3575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9891   10.1760   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    9.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1496    8.0260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4568   10.2859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6906    9.5652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-9-methyldecyl)ethyl acrylate

>  <INPUT>
DTXSID50200997

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50200997

>  <PREFERRED_NAME>
(Perfluoro-9-methyldecyl)ethyl acrylate

>  <CASRN>
52956-81-7

>  <INCHIKEY>
SFACOKSPHOGYDO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C16H7F23O2/c1-2-5(40)41-4-3-6(17,18)8(20,21)10(24,25)12(28,29)14(32,33)13(30,31)11(26,27)9(22,23)7(19,15(34,35)36)16(37,38)39/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C16H7F23O2

>  <AVERAGE_MASS>
668.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
668.007877214

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-9-methyldecyl)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.2155   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.7823   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.6980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.3599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    0.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    1.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7997   -0.5295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -1.7451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5820    0.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597   -1.2276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616   -2.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9419    0.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196   -1.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8216   -3.1411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3019   -0.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8796   -2.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1815   -3.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6618   -1.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2395   -3.3216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5415   -4.5372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0218   -1.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5995   -4.0197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9014   -5.2352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3817   -2.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9594   -4.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2964   -3.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2614   -5.9332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3193   -5.4157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6213   -6.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1016   -6.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5228   -4.4048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8839   -7.8468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4616   -5.8490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4036   -7.8468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7263   -3.3938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9911   -4.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6563   -3.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-9-methyldecyl)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID00240984

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00240984

>  <PREFERRED_NAME>
(Perfluoro-9-methyldecyl)ethyl dihydrogen phosphate

>  <CASRN>
94200-56-3

>  <INCHIKEY>
XVPQHRLANPJWIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H6F23O4P/c14-3(15,1-2-40-41(37,38)39)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2,(H2,37,38,39)

>  <MOLECULAR_FORMULA>
C13H6F23O4P

>  <AVERAGE_MASS>
694.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
693.96364342

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-9-methyldecyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.1536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    1.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -4.4039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -2.9188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -2.9188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -4.2502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -2.7652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.2502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -1.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -2.7652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -4.0966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.1010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.6116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -3.9430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.9473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -3.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.7937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -2.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -3.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -2.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -3.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -3.3285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -0.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8333   -1.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797   -3.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797   -0.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647   -1.6899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -2.8164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -2.6628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -3.7894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778   -4.9159   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0053   -3.6358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942   -4.7623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942   -2.2019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-9-methyldecyl)ethyl methacrylate

>  <INPUT>
DTXSID80880968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880968

>  <PREFERRED_NAME>
(Perfluoro-9-methyldecyl)ethyl methacrylate

>  <CASRN>
74256-14-7

>  <INCHIKEY>
PVMWMBHAEVDBQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C17H9F23O2

>  <AVERAGE_MASS>
682.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.023527279

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoro-n-octyl)ethane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.6601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.8952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -1.3203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -3.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -2.6405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -3.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393   -1.2777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -3.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -4.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021   -1.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1771   -3.9608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169   -5.1958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -2.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5399   -4.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798   -5.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -3.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9028   -5.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6907   -3.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2426   -6.5161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2656   -5.9412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6285   -5.1533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoro-n-octyl)ethane

>  <INPUT>
DTXSID90880979

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880979

>  <PREFERRED_NAME>
(Perfluoro-n-octyl)ethane

>  <CASRN>
77117-48-7

>  <INCHIKEY>
JNAIMEWMJYVGEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorodecane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H2,1H3

>  <MOLECULAR_FORMULA>
C10H5F17

>  <AVERAGE_MASS>
448.123

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
448.011978932

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorobutyl)-4-bromophenylmethanol
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.2553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -2.5107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -3.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.4346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -3.6899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -4.9452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -6.2006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -4.8691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -3.2461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -6.3400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -4.7931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -3.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -6.2640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -4.7170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -3.0939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -6.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -4.6409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -3.0179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -6.1118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694   -4.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorobutyl)-4-bromophenylmethanol

>  <INPUT>
DTXSID30897006

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897006

>  <PREFERRED_NAME>
(Perfluorobutyl)-4-bromophenylmethanol

>  <CASRN>
1228786-78-4

>  <INCHIKEY>
ZEVIVKGHJDBGBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4-Bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol

>  <SMILES>
OC(C1=CC=C(Br)C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H6BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4,7,22H

>  <MOLECULAR_FORMULA>
C11H6BrF9O

>  <AVERAGE_MASS>
405.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.945831

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorobutyryl)-2-thenoylmethane
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    0.9175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    3.2475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    3.2475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    4.7927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    5.5774   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    5.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    6.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    4.3823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    6.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    7.7022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    5.1670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7605    7.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    7.9315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    8.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5452    5.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorobutyryl)-2-thenoylmethane

>  <INPUT>
DTXSID7060332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7060332

>  <PREFERRED_NAME>
(Perfluorobutyryl)-2-thenoylmethane

>  <CASRN>
559-94-4

>  <INCHIKEY>
QHOQGOZSTQAYRH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CS1

>  <INCHI_STRING>
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2

>  <MOLECULAR_FORMULA>
C10H5F7O2S

>  <AVERAGE_MASS>
322.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.989847716

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorocyclohexyl)methanol
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.3484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.1458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.9354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.9354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    3.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    3.7658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    5.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    4.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    3.7658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    5.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    5.8309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    5.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    7.1793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorocyclohexyl)methanol

>  <INPUT>
DTXSID30182964

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30182964

>  <PREFERRED_NAME>
(Perfluorocyclohexyl)methanol

>  <CASRN>
28788-68-3

>  <INCHIKEY>
ZFHKTQUHJNUDNH-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Undecafluorocyclohexyl)methanol

>  <SMILES>
OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O/c8-2(1-19)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h19H,1H2

>  <MOLECULAR_FORMULA>
C7H3F11O

>  <AVERAGE_MASS>
312.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorocyclohexyl)methyl methacrylate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    1.3470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.1456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    2.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    3.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    3.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    3.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    4.4658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    3.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    5.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    5.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    5.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    7.1598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    8.5068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    8.5796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    9.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    9.9266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   11.2008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorocyclohexyl)methyl methacrylate

>  <INPUT>
DTXSID00379783

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379783

>  <PREFERRED_NAME>
(Perfluorocyclohexyl)methyl methacrylate

>  <CASRN>
25965-83-7

>  <INCHIKEY>
DZZAHYHMWKNGLC-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Undecafluorocyclohexyl)methyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F11O2/c1-4(2)5(23)24-3-6(12)7(13,14)9(17,18)11(21,22)10(19,20)8(6,15)16/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C11H7F11O2

>  <AVERAGE_MASS>
380.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
380.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorocyclohexyl)methyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.3484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.1458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.9354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.9354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    3.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    3.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    5.0414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    4.4826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    3.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    5.0414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    5.8310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    5.8310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    7.1795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    8.5279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    8.6008   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    9.8763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   11.2247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorocyclohexyl)methyl prop-2-enoate

>  <INPUT>
DTXSID40379782

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379782

>  <PREFERRED_NAME>
(Perfluorocyclohexyl)methyl prop-2-enoate

>  <CASRN>
40677-94-9

>  <INCHIKEY>
OZGWOALFBHODRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Undecafluorocyclohexyl)methyl prop-2-enoate

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(COC(=O)C=C)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F11O2/c1-2-4(22)23-3-5(11)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C10H5F11O2

>  <AVERAGE_MASS>
366.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorocyclopentyl)phenyldiazene
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    1.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -1.1884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    2.5449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    2.4008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -2.6049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -1.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -1.2724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    1.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -0.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.9327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -2.7850   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -3.9494   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -5.0418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -6.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -7.5627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -6.2302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -7.4906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
  8 11  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorocyclopentyl)phenyldiazene

>  <INPUT>
DTXSID30893306

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893306

>  <PREFERRED_NAME>
(Perfluorocyclopentyl)phenyldiazene

>  <CASRN>
97388-28-8

>  <INCHIKEY>
QFJAMRYVVQLUKC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Nonafluorocyclopentyl)-2-phenyldiazene

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(N=NC2=CC=CC=C2)C1(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F9N2/c12-7(13)8(14,15)10(18,19)11(20,9(7,16)17)22-21-6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C11H5F9N2

>  <AVERAGE_MASS>
336.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.030901636

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorodecyl)ethylene
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.8957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    0.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.3206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -2.5560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -1.9809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -3.2163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -2.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -3.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -1.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   -3.3015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041   -1.9383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557   -4.5369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -3.9618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -2.5986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -5.1972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5424   -4.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305   -3.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8821   -5.8575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9056   -5.2930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -3.9298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2453   -6.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2688   -5.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0569   -4.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6085   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6320   -6.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4201   -5.2504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9717   -7.8490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9952   -7.2739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3584   -6.4858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorodecyl)ethylene

>  <INPUT>
DTXSID60184471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60184471

>  <PREFERRED_NAME>
(Perfluorodecyl)ethylene

>  <CASRN>
30389-25-4

>  <INCHIKEY>
UCHSAVGOZUCXHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C12H3F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2

>  <MOLECULAR_FORMULA>
C12H3F21

>  <AVERAGE_MASS>
546.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.98994152

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorododecyl)ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.6112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -1.2505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.6833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    0.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -1.1062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    1.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953    0.3607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -1.0341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674    1.8998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2343    0.4329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065   -0.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065    1.9719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734    0.5050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8455   -0.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8455    2.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3124    0.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846   -0.8176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846    2.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8515    0.6493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9236   -0.7455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9236    2.1883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3906    0.7214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4627   -0.6733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4627    2.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9296    0.7936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0018   -0.6012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0018    2.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4687    0.8657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5408   -0.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5408    2.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0077    0.9379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7893    2.2725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3283    2.3447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1099    3.6793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4245    5.0140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6489    3.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4305    5.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorododecyl)ethyl 2-propenoate

>  <INPUT>
DTXSID5067841

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5067841

>  <PREFERRED_NAME>
(Perfluorododecyl)ethyl 2-propenoate

>  <CASRN>
34395-24-9

>  <INCHIKEY>
SWTZSHBOMGAQKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C17H7F25O2/c1-2-5(43)44-4-3-6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C17H7F25O2

>  <AVERAGE_MASS>
718.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
718.00468354

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorododecyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    1.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    0.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.6065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.7537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    1.6013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835    0.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    3.1541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    2.0016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    0.5944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    3.5544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    2.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979    0.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    3.9547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    2.8023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051    1.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.3550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    3.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5123    1.7954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647    3.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195    2.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2644    5.1557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    4.0032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    2.5960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6716    5.5560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4791    4.4035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7339    2.9964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0788    5.9563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8863    4.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1411    3.3967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4860    6.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2935    5.2042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7060    6.7084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1132    7.1088   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5256    8.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4581    9.7897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9328    9.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3453   10.5176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8548    7.9822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorododecyl)ethyl methacrylate

>  <INPUT>
DTXSID1064083

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1064083

>  <PREFERRED_NAME>
(Perfluorododecyl)ethyl methacrylate

>  <CASRN>
6014-75-1

>  <INCHIKEY>
LFEGLDRNIDJMKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H9F25O2/c1-5(2)6(44)45-4-3-7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)43/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C18H9F25O2

>  <AVERAGE_MASS>
732.228

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
732.020333605

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorododecyl)ethylene
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.6601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.3202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -2.5551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -1.9802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.2152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   -0.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -2.6403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -3.8753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.3110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -4.5460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6015   -1.9483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1764   -3.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9643   -2.6084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -5.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5392   -4.6418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270   -3.2791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8685   -5.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9019   -5.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6898   -3.9392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2312   -6.5369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2647   -5.9726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0525   -4.6099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5940   -7.2076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6274   -6.6327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4153   -5.2700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9673   -7.8677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9902   -7.2928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7780   -5.9301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3194   -8.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3529   -7.9635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1407   -6.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6928   -9.1985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7156   -8.6342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0784   -7.8464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorododecyl)ethylene

>  <INPUT>
DTXSID20382072

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382072

>  <PREFERRED_NAME>
(Perfluorododecyl)ethylene

>  <CASRN>
67103-05-3

>  <INCHIKEY>
CAAQNKVBCKOIAP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C14H3F25/c1-2-3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h2H,1H2

>  <MOLECULAR_FORMULA>
C14H3F25

>  <AVERAGE_MASS>
646.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
645.983554172

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorododecyl)ethylsulfonyl chloride
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.5368   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.7649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    3.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    2.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    4.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    4.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    1.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2879    2.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    3.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2038    1.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8247    2.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0528    3.9021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407    0.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3615    2.2812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5896    3.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2775    0.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983    2.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1265    3.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8143    0.8044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4352    2.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6633    3.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3511    0.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9720    2.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2001    3.5659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8879    0.6363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5088    1.9450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7369    3.4819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4248    0.5523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0456    1.8610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2737    3.3978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9616    0.4682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5824    1.7769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8106    3.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4984    0.3842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1193    1.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6561    1.6089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3474    3.2297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0352    0.3002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorododecyl)ethylsulfonyl chloride

>  <INPUT>
DTXSID3071727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071727

>  <PREFERRED_NAME>
(Perfluorododecyl)ethylsulfonyl chloride

>  <CASRN>
68758-57-6

>  <INCHIKEY>
OWNXTVBJQHTUHT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C14H4ClF25O2S/c15-43(41,42)2-1-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)40/h1-2H2

>  <MOLECULAR_FORMULA>
C14H4ClF25O2S

>  <AVERAGE_MASS>
746.65

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
745.9221323

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoroheptanoyl)acetone
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.8771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.2926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -2.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -1.9446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -3.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -2.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833   -1.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -3.8217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -3.2597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321   -1.8996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -4.4848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1604   -3.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9921   -2.5515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084   -5.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5204   -4.5635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5879   -5.9798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805   -3.7205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2406   -4.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3080   -5.7999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6006   -3.5407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoroheptanoyl)acetone

>  <INPUT>
DTXSID90382069

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382069

>  <PREFERRED_NAME>
(Perfluoroheptanoyl)acetone

>  <CASRN>
82822-26-2

>  <INCHIKEY>
VMRLNPHYYNLINM-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F13O2/c1-3(24)2-4(25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3

>  <MOLECULAR_FORMULA>
C10H5F13O2

>  <AVERAGE_MASS>
404.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoroheptyl)ethanoic acid
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.8416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.2177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.3980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    1.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    3.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.4435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    2.5247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    3.9008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    1.2851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    3.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    4.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    2.1267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.2079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    5.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    2.9682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    5.0494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859    3.8098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    6.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.8910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    4.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    7.2671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9169    6.7326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1565    6.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    4.6400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3961    6.9145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoroheptyl)ethanoic acid

>  <INPUT>
DTXSID20625517

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20625517

>  <PREFERRED_NAME>
(Perfluoroheptyl)ethanoic acid

>  <CASRN>
45291-33-6

>  <INCHIKEY>
WSEQBIVQCARAMW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F15O2/c10-3(11,1-2(25)26)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H2,(H,25,26)

>  <MOLECULAR_FORMULA>
C9H3F15O2

>  <AVERAGE_MASS>
428.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.989351782

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoroheptyl)ethene
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.8004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.6007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.9851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    0.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.4011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.7855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    1.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    3.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    4.5858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    1.9468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    4.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    5.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    2.7472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    4.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982    3.5475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    6.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    5.6025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    4.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    6.9869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369    6.4028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2915    5.7323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoroheptyl)ethene

>  <INPUT>
DTXSID90180087

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90180087

>  <PREFERRED_NAME>
(Perfluoroheptyl)ethene

>  <CASRN>
25431-45-2

>  <INCHIKEY>
RXZWAMINHJDYKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoronon-1-ene

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

>  <INCHI_STRING>
InChI=1S/C9H3F15/c1-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H,1H2

>  <MOLECULAR_FORMULA>
C9H3F15

>  <AVERAGE_MASS>
396.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.999522542

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexadecyl)ethyl 2-methyl-2-propenoate
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -1.9129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.4012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -2.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.0487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.1079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -3.3141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.7554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.8024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -4.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -1.4499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7623   -3.5091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556   -4.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5543   -2.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147   -4.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080   -5.4220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067   -2.8633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4672   -4.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -6.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2592   -3.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8196   -5.6170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1130   -6.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6116   -4.2645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1721   -6.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4776   -7.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9641   -4.9590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5246   -7.0181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300   -8.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3165   -5.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8770   -7.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1703   -8.9189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6690   -6.3602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2295   -8.4072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5228   -9.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0214   -7.0547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5819   -9.1017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8874  -10.3079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3739   -7.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9344   -9.7962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2399  -11.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7264   -8.4437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2868  -10.4907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5801  -11.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0788   -9.1382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6393  -11.1974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9326  -12.4036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4313   -9.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9917  -11.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3442  -11.1121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6966  -11.8066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0491  -11.0146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1222   -9.4550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.4016  -11.7091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.7540  -10.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.4747  -13.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexadecyl)ethyl 2-methyl-2-propenoate

>  <INPUT>
DTXSID2069361

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2069361

>  <PREFERRED_NAME>
(Perfluorohexadecyl)ethyl 2-methyl-2-propenoate

>  <CASRN>
59778-97-1

>  <INCHIKEY>
XLGBPNZHUPJRPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H9F33O2/c1-5(2)6(56)57-4-3-7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)21(51,52)22(53,54)55/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C22H9F33O2

>  <AVERAGE_MASS>
932.259

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
932.007558909

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexadecyl)ethyl iodide
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.1656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    1.0815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    2.6197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    0.9974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    2.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659    0.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818   -0.4807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    2.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6041    0.8292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -0.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8324    2.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1422    0.7450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0581   -0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705    2.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6804    0.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5962   -0.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9087    2.1991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2185    0.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1344   -0.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4468    2.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7567    0.4927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6726   -0.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9850    2.0308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2948    0.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2107   -0.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5231    1.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8330    0.3245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7489   -1.0695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0613    1.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3711    0.2403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2870   -1.1536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5995    1.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9093    0.1562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8252   -1.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1376    1.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4474    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3633   -1.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6758    1.6103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9856   -0.0120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9015   -1.4060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2139    1.5261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5238   -0.0961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4396   -1.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7521    1.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0619   -0.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6001   -0.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9778   -1.5742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2902    1.3579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexadecyl)ethyl iodide

>  <INPUT>
DTXSID8070253

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070253

>  <PREFERRED_NAME>
(Perfluorohexadecyl)ethyl iodide

>  <CASRN>
65150-94-9

>  <INCHIKEY>
GCGKXUZHBVVLML-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-Tritriacontafluoro-18-iodooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H4F33I/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1-2H2

>  <MOLECULAR_FORMULA>
C18H4F33I

>  <AVERAGE_MASS>
974.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
973.88307

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexyl)-1-propyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.8137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.2033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -0.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.6274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    3.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.4411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    3.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    1.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    3.2548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    4.6444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    2.0155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    4.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    5.4581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    2.8292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360    4.8822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    6.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    3.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753    5.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    4.9699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540    5.7836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933    5.0575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6327    5.8712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5576    7.4736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8720    5.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    5.9588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexyl)-1-propyl prop-2-enoate

>  <INPUT>
DTXSID10895707

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895707

>  <PREFERRED_NAME>
(Perfluorohexyl)-1-propyl prop-2-enoate

>  <CASRN>
216389-85-4

>  <INCHIKEY>
NNGYYMQQINPHJN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H9F13O2/c1-2-6(26)27-5-3-4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C12H9F13O2

>  <AVERAGE_MASS>
432.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.6906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.7663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -1.3121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.8420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    0.3028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    1.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783   -1.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    0.3785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    1.9934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -1.0850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    0.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    2.0691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053   -1.0093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2446    0.5299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637   -0.7191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272   -0.6434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1463   -1.8925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3263   -3.1415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6098   -1.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290   -3.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexyl)ethyl acrylate

>  <INPUT>
DTXSID9038840

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9038840

>  <PREFERRED_NAME>
(Perfluorohexyl)ethyl acrylate

>  <CASRN>
17527-29-6

>  <INCHIKEY>
VPKQPPJQTZJZDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C11H7F13O2

>  <AVERAGE_MASS>
418.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
75

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
418.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexyl)ethylene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    2.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    3.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.9754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    4.0111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    4.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    3.3125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    5.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    6.1311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    4.6495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    6.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    7.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    5.9865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    8.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    7.3236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    9.3592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224    9.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexyl)ethylene

>  <INPUT>
DTXSID8067076

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8067076

>  <PREFERRED_NAME>
(Perfluorohexyl)ethylene

>  <CASRN>
25291-17-2

>  <INCHIKEY>
FYQFWFHDPNXORA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8H3F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F13

>  <AVERAGE_MASS>
346.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
77

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.002716216

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexyl)methyl methacrylate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.6925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.8953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -2.0897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -0.7411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -3.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -2.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840   -1.4336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -3.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -3.4869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -2.1383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0504   -4.6896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -4.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3868   -5.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4400   -4.8840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7886   -4.0943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1372   -4.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2101   -6.2083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4857   -4.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5586   -2.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343   -4.7139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexyl)methyl methacrylate

>  <INPUT>
DTXSID60197405

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60197405

>  <PREFERRED_NAME>
(Perfluorohexyl)methyl methacrylate

>  <CASRN>
48076-44-4

>  <INCHIKEY>
OGTUUPXNYCOCKQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F13O2/c1-4(2)5(25)26-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C11H7F13O2

>  <AVERAGE_MASS>
418.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
418.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorohexyl)propane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -8.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -8.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -10.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123  -10.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873  -12.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorohexyl)propane

>  <INPUT>
DTXSID10871521

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10871521

>  <PREFERRED_NAME>
(Perfluorohexyl)propane

>  <CASRN>
168834-06-8

>  <INCHIKEY>
INWWPBCQHLHWRD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorononane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13/c1-2-3-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F13

>  <AVERAGE_MASS>
362.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.034016344

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctadecyl)ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -0.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    1.5105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.1748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -0.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.3357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.7102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.2483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -1.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.4369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    1.1610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -1.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   -0.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    1.0736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -1.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366   -0.6117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240    0.9862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -2.0598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847   -0.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6721    0.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475   -2.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0328   -0.7865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201    0.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956   -2.2345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4808   -0.8738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    0.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2437   -2.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9289   -0.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0163    0.6367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -2.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770   -1.0486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4644    0.5493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1398   -2.4967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8251   -1.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9125    0.4619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879   -2.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2732   -1.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3606    0.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0360   -2.6715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7213   -1.3108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8087    0.2871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4841   -2.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1694   -1.3982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2567    0.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9322   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6174   -1.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7048    0.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3803   -2.9336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0655   -1.5729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1529    0.0250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8283   -3.0210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5136   -1.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0879   -2.9836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5359   -3.0709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1102   -4.3942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1614   -5.5427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5583   -4.4816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1325   -5.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctadecyl)ethyl 2-propenoate

>  <INPUT>
DTXSID7070218

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070218

>  <PREFERRED_NAME>
(Perfluorooctadecyl)ethyl 2-propenoate

>  <CASRN>
65104-64-5

>  <INCHIKEY>
FXIGCVJVDAFVIC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Heptatriacontafluoroicosyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C23H7F37O2/c1-2-5(61)62-4-3-6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)20(52,53)21(54,55)22(56,57)23(58,59)60/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C23H7F37O2

>  <AVERAGE_MASS>
1018.248

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1017.985521496

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)-1-propyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    2.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.4250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    3.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    3.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    1.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.2500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    4.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    2.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.0625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    5.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    2.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.8750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    6.2625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500    3.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    7.0750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875    4.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    6.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    7.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250    5.2625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    7.3125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    6.6750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.4875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125    9.0875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    6.7625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    7.5750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)-1-propyl prop-2-enoate

>  <INPUT>
DTXSID10895747

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895747

>  <PREFERRED_NAME>
(Perfluorooctyl)-1-propyl prop-2-enoate

>  <CASRN>
1652-60-4

>  <INCHIKEY>
GHAHNTDCKCXNGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C14H9F17O2/c1-2-6(32)33-5-3-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C14H9F17O2

>  <AVERAGE_MASS>
532.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
532.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.2319   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.8088   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    1.3812   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.7217   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.5011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.9954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    2.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    3.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129    0.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    2.6131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143    3.9942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    1.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549    3.4219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461    4.8030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766    2.1900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    4.2431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8085    3.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2656    5.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    5.0519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0404    3.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4974    6.4331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506    5.8607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417    7.2419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    4.6288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7824    6.6695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    8.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    5.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0143    7.4908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID70881141

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881141

>  <PREFERRED_NAME>
(Perfluorooctyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
94158-69-7

>  <INCHIKEY>
ZAAFLQNFGSTNRW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H8F17O5P/c12-4(13,1-3(29)2-33-34(30,31)32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,1-2H2,(H2,30,31,32)

>  <MOLECULAR_FORMULA>
C11H8F17O5P

>  <AVERAGE_MASS>
574.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.983789127

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)ethyltrichlorosilane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.0752   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.3786   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.6794   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -1.0151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -2.4689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.5890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -2.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    0.6642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.8648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    0.7394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -0.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -2.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    0.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -0.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -2.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    0.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447   -0.6392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695   -2.0930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.9650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7985   -0.5640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7233   -2.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7233    1.0402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2523   -0.4888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061   -0.4136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771    1.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)ethyltrichlorosilane

>  <INPUT>
DTXSID2074376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2074376

>  <PREFERRED_NAME>
(Perfluorooctyl)ethyltrichlorosilane

>  <CASRN>
78560-44-8

>  <INCHIKEY>
VIFIHLXNOOCGLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C10H4Cl3F17Si/c11-31(12,13)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4Cl3F17Si

>  <AVERAGE_MASS>
581.55

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
579.8876385

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)phenylmethanol
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    3.1988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.6744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    1.6744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.2249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    3.2738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    1.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    0.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    3.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    1.8243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.4237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    0.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    3.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    1.9743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    0.5248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    3.5737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    2.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469    0.5998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469    3.6487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    2.1242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    0.6748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    3.7236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208    2.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5862   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.9621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208   -0.2749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6825    1.0371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1331   -1.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4072   -0.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5825   -1.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)phenylmethanol

>  <INPUT>
DTXSID70897005

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897005

>  <PREFERRED_NAME>
(Perfluorooctyl)phenylmethanol

>  <CASRN>
78960-85-7

>  <INCHIKEY>
HNDBXLNXSVTFNK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-1-phenylnonan-1-ol

>  <SMILES>
OC(C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H7F17O/c16-8(17,7(33)6-4-2-1-3-5-6)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-5,7,33H

>  <MOLECULAR_FORMULA>
C15H7F17O

>  <AVERAGE_MASS>
526.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
526.022543616

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)propanoyl chloride
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.0862   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.3876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.7670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.8550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.2426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    2.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558    2.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    3.4657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    0.8436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.9299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    4.3093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    1.6872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410    3.7735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974    5.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6022    2.5309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    4.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448    3.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    5.9965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.4607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712    6.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6689    6.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9115    7.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529    5.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    7.6838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)propanoyl chloride

>  <INPUT>
DTXSID90446276

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90446276

>  <PREFERRED_NAME>
(Perfluorooctyl)propanoyl chloride

>  <CASRN>
89373-67-1

>  <INCHIKEY>
QYLZAPXXSYDKKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C11H4ClF17O/c12-3(30)1-2-4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4ClF17O

>  <AVERAGE_MASS>
510.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.9679212

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorooctyl)propyl acetate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.6496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.8704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.7056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.2880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -2.5088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    0.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -1.9264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -3.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -2.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -1.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -3.7856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761   -3.2032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049   -1.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -4.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313   -3.8416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9601   -2.4864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -5.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865   -4.4801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3153   -3.1248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8369   -5.7009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8417   -5.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6817   -3.7744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2033   -6.3505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1969   -5.7681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5522   -4.9393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9074   -5.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2626   -4.7489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6178   -5.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6850   -6.7985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9730   -4.5585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorooctyl)propyl acetate

>  <INPUT>
DTXSID80382073

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382073

>  <PREFERRED_NAME>
(Perfluorooctyl)propyl acetate

>  <CASRN>
150225-00-6

>  <INCHIKEY>
SMQMUBNEBGDJAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl acetate

>  <SMILES>
CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F17O2

>  <AVERAGE_MASS>
520.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoropropyl)(perfluorophenyl)methanol
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -2.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.1757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.4272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.7546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.2276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.4272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -3.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -2.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -4.9303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -6.1819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -4.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -3.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -6.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -4.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -3.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -6.2451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -4.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -3.0846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -6.1693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723   -4.6269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoropropyl)(perfluorophenyl)methanol

>  <INPUT>
DTXSID60897014

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897014

>  <PREFERRED_NAME>
(Perfluoropropyl)(perfluorophenyl)methanol

>  <CASRN>
19108-36-2

>  <INCHIKEY>
DHXDVGJLVFXSEY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(pentafluorophenyl)butan-1-ol

>  <SMILES>
OC(C1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H2F12O/c11-2-1(3(12)5(14)6(15)4(2)13)7(23)8(16,17)9(18,19)10(20,21)22/h7,23H

>  <MOLECULAR_FORMULA>
C10H2F12O

>  <AVERAGE_MASS>
366.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.99140264

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoropropyl)-2-(2-phenylhydrazinylidene)ethanal phenylhydrazone
Actelion Java MolfileCreator 1.0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.8772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    1.7427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.2924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.3977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.0643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.6725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -2.3391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -0.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8771   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -4.2222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268   -4.1520   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -5.4970   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -4.0818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -6.7718   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -5.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -2.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408   -5.2865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408   -2.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -9.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -7.9765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   -3.8713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900  -10.5963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -9.2513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637  -10.5261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoropropyl)-2-(2-phenylhydrazinylidene)ethanal phenylhydrazone

>  <INPUT>
DTXSID30897041

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897041

>  <PREFERRED_NAME>
(Perfluoropropyl)-2-(2-phenylhydrazinylidene)ethanal phenylhydrazone

>  <CASRN>
57912-15-9

>  <INCHIKEY>
CZTGVODYAZOEDE-WSMRIQNJSA-N

>  <IUPAC_NAME>
(1E,1'E)-1,1'-[(1E,2E)-3,3,4,4,5,5,5-Heptafluoropentane-1,2-diylidene]bis(2-phenylhydrazine)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)\C(\C=N\NC1=CC=CC=C1)=N\NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C17H13F7N4/c18-15(19,16(20,21)17(22,23)24)14(28-27-13-9-5-2-6-10-13)11-25-26-12-7-3-1-4-8-12/h1-11,26-27H/b25-11+,28-14+

>  <MOLECULAR_FORMULA>
C17H13F7N4

>  <AVERAGE_MASS>
406.308

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.102843576

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoropropyl)chloromethyl-2,4-difluorophenylmethanol
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.3631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    3.9181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    2.4366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    3.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610    3.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    2.5100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    5.1425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.8569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    1.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    4.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    1.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    2.5835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    2.6569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    1.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955    4.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770    2.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    2.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoropropyl)chloromethyl-2,4-difluorophenylmethanol

>  <INPUT>
DTXSID80897016

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897016

>  <PREFERRED_NAME>
(Perfluoropropyl)chloromethyl-2,4-difluorophenylmethanol

>  <CASRN>
92737-03-6

>  <INCHIKEY>
KXUZRJPEPYHDCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-2-(2,4-difluorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-2-ol

>  <SMILES>
OC(CCl)(C1=C(F)C=C(F)C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H6ClF9O/c12-4-8(22,6-2-1-5(13)3-7(6)14)9(15,16)10(17,18)11(19,20)21/h1-3,22H,4H2

>  <MOLECULAR_FORMULA>
C11H6ClF9O

>  <AVERAGE_MASS>
360.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.996346

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluoropropyl)phenylmethanol
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    3.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.2252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    3.2778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.3529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.8266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    3.2153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.6506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430    0.6631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.8891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562   -0.5755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -1.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluoropropyl)phenylmethanol

>  <INPUT>
DTXSID30896958

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896958

>  <PREFERRED_NAME>
(Perfluoropropyl)phenylmethanol

>  <CASRN>
785-93-3

>  <INCHIKEY>
RFRUXTGWFVPKQB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-ol

>  <SMILES>
OC(C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H7F7O/c11-8(12,9(13,14)10(15,16)17)7(18)6-4-2-1-3-5-6/h1-5,7,18H

>  <MOLECULAR_FORMULA>
C10H7F7O

>  <AVERAGE_MASS>
276.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
(Perfluorotetradecyl)ethyl 2-methyl-2-propenoate
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -0.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.4828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.1688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -0.2532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.6516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724   -0.3376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.2056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -1.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155   -0.4219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446    1.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -1.8204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2586   -0.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4877    1.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1743   -1.9048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8018   -0.5907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308    0.9524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174   -1.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3449   -0.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5739    0.8680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2605   -2.0736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8880   -0.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1170    0.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8036   -2.1579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -0.8439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6601    0.6992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3467   -2.2423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9742   -0.9283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2032    0.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8898   -2.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5173   -1.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7463    0.5304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4329   -2.4111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0604   -1.0971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2895    0.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9760   -2.4955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6035   -1.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8326    0.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5191   -2.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1466   -1.2658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8458   -2.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3889   -2.6281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0882   -3.9060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3166   -5.0151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6313   -3.9904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3305   -5.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5475   -2.7366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Molecule Name>
(Perfluorotetradecyl)ethyl 2-methyl-2-propenoate

>  <INPUT>
DTXSID4063660

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4063660

>  <PREFERRED_NAME>
(Perfluorotetradecyl)ethyl 2-methyl-2-propenoate

>  <CASRN>
4980-53-4

>  <INCHIKEY>
KLVRPMUTIRAYBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H9F29O2/c1-5(2)6(50)51-4-3-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C20H9F29O2

>  <AVERAGE_MASS>
832.244

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
832.013946257

>  <MOL_FILE>
MOL_FILE

$$$$
(S)-Perfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.8338   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.4008   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.8338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    2.1567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.4558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    2.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.4903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    1.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    3.3129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    2.1012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    4.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    4.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
(S)-Perfluorobutanesulfinamide

>  <INPUT>
DTXSID50896975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896975

>  <PREFERRED_NAME>
(S)-Perfluorobutanesulfinamide

>  <CASRN>
1303994-31-1

>  <INCHIKEY>
ZWMSJJMEFTXAKG-MRXNPFEDSA-N

>  <IUPAC_NAME>
(S~1~R)-1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinamide

>  <SMILES>
N[S@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4H2F9NOS/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h14H2/t16-/s2

>  <MOLECULAR_FORMULA>
C4H2F9NOS

>  <AVERAGE_MASS>
283.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.971338329

>  <MOL_FILE>
MOL_FILE

$$$$
(Tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -2.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -4.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -5.7420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -5.7420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -7.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -7.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -8.7258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -8.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -8.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266  -10.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182  -10.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146  -10.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934  -12.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394  -12.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522  -13.0887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
(Tridecafluorohexyl)benzene

>  <INPUT>
DTXSID20512034

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20512034

>  <PREFERRED_NAME>
(Tridecafluorohexyl)benzene

>  <CASRN>
65440-93-9

>  <INCHIKEY>
CDMCLELUDINUDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Tridecafluorohexyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F13/c13-7(14,6-4-2-1-3-5-6)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F13

>  <AVERAGE_MASS>
396.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
(Z)-(Perfluorodecyl)ethyl 9-octadecenoate
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.2519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.4924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.3905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -1.9181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -3.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -0.5283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -2.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -3.8477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.2060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -3.2849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -4.5253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -1.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -3.9625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -5.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -2.5843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -4.6172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -3.2389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -5.8577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -5.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.8936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -6.5238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -5.9725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8891   -4.5828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3730   -7.2130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4174   -6.6502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2789   -5.2604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7628   -7.8906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8072   -7.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6686   -5.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1525   -8.5683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1970   -7.9940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2659   -9.4412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6556  -10.1073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7246  -11.5545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4726  -12.2092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1143  -12.2207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1717  -13.6449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5615  -14.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6304  -15.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0202  -16.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0891  -17.8716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4788  -18.5378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5478  -19.9850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2958  -20.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0439  -19.7897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7920  -20.4444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5515  -19.5944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2996  -20.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0477  -19.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7957  -20.0539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438  -19.2039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2919  -19.8586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Molecule Name>
(Z)-(Perfluorodecyl)ethyl 9-octadecenoate

>  <INPUT>
DTXSID50897548

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897548

>  <PREFERRED_NAME>
(Z)-(Perfluorodecyl)ethyl 9-octadecenoate

>  <CASRN>
125768-41-4

>  <INCHIKEY>
QIFGLIMWWRGHJJ-KTKRTIGZSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl (9Z)-octadec-9-enoate

>  <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h9-10H,2-8,11-19H2,1H3/b10-9-

>  <MOLECULAR_FORMULA>
C30H37F21O2

>  <AVERAGE_MASS>
828.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
828.245821854

>  <MOL_FILE>
MOL_FILE

$$$$
(Z)-(Perfluorohexyl)ethyl 9-octadecenoate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.3334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.6669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.6038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -1.9121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -3.2456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.0064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -3.0694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -4.4029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.5850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -3.6481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -4.9816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -2.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -4.2268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -5.5602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -2.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -4.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284   -3.8494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618   -4.4281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -3.4720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -1.8618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -4.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4100   -3.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7434   -3.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9007   -2.7172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2342   -3.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3915   -2.3398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7250   -2.9185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8823   -1.9624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2157   -2.5411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3038   -4.0003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6372   -4.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7253   -6.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0587   -6.6169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468   -8.0762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4803   -8.6548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5683  -10.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9018  -10.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
(Z)-(Perfluorohexyl)ethyl 9-octadecenoate

>  <INPUT>
DTXSID20897555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897555

>  <PREFERRED_NAME>
(Z)-(Perfluorohexyl)ethyl 9-octadecenoate

>  <CASRN>
220237-47-8

>  <INCHIKEY>
VQLCZXOPOODRDY-KTKRTIGZSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl (9Z)-octadec-9-enoate

>  <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H37F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h9-10H,2-8,11-19H2,1H3/b10-9-

>  <MOLECULAR_FORMULA>
C26H37F13O2

>  <AVERAGE_MASS>
628.559

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
628.25859655

>  <MOL_FILE>
MOL_FILE

$$$$
(Z)-(Perfluorooctyl)ethyl 9-octadecenoate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.7256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -1.9858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.1767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -0.7638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -3.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -2.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -4.1625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -1.4893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -3.6279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -4.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -2.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.3534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211   -5.6136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -2.9405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   -5.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940   -6.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -3.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816   -5.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -7.0648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072   -4.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -6.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6021   -5.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8623   -6.4283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1225   -5.6009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0461   -3.9716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -6.3265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6429   -5.4991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9031   -6.2246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1633   -5.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4235   -6.1228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6837   -5.2954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9439   -6.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2041   -5.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4643   -5.9191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3879   -7.3957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6481   -8.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5718   -9.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8320  -10.3235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7556  -11.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0158  -12.5257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9394  -14.0023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1996  -14.7279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
(Z)-(Perfluorooctyl)ethyl 9-octadecenoate

>  <INPUT>
DTXSID80897556

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897556

>  <PREFERRED_NAME>
(Z)-(Perfluorooctyl)ethyl 9-octadecenoate

>  <CASRN>
167289-73-8

>  <INCHIKEY>
NWOCJBANVRNAJO-KTKRTIGZSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl (9Z)-octadec-9-enoate

>  <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H37F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h9-10H,2-8,11-19H2,1H3/b10-9-

>  <MOLECULAR_FORMULA>
C28H37F17O2

>  <AVERAGE_MASS>
728.575

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
728.252209202

>  <MOL_FILE>
MOL_FILE

$$$$
(Z)-Octadec-9-enyl (5-(((2-(((perfluorooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-o-tolyl)carbamate
Actelion Java MolfileCreator 1.0

 65 65  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.4273   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.6696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -1.3392   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.5815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.1454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -2.4317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -1.0925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -1.6564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -2.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.5022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.8987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -2.0088   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    0.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    3.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031   -3.0661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.6476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    2.7665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -4.1586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009   -2.8723   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419    2.4846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.5683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    5.0221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586   -1.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    6.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    5.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    4.6344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565   -1.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362   -0.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    4.1939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    3.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159    6.3613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142   -0.0529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    0.9515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    7.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    5.7445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503    7.6124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9120    0.1410   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6917    1.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8459   -0.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4494    2.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3437   -0.7225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2996   -2.0264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2336   -3.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7314   -2.8899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6653   -3.9472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1631   -3.7533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0970   -4.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5949   -4.6168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5288   -5.6740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0266   -5.4802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8724   -6.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3702   -6.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2160   -5.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7138   -5.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.5597   -3.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0575   -3.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.9209   -2.3789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4187   -2.2731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2645   -0.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.7624   -0.8811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Molecule Name>
(Z)-Octadec-9-enyl (5-(((2-(((perfluorooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-o-tolyl)carbamate

>  <INPUT>
DTXSID60881195

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881195

>  <PREFERRED_NAME>
(Z)-Octadec-9-enyl (5-(((2-(((perfluorooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-o-tolyl)carbamate

>  <CASRN>
94313-84-5

>  <INCHIKEY>
KNRYNMVWXXLSPN-QXMHVHEDSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]ethyl (9Z)-octadec-9-en-1-yl (4-methyl-1,3-phenylene)biscarbamate

>  <SMILES>
CCCCCCCC\C=C/CCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1C

>  <INCHI_STRING>
InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11-

>  <MOLECULAR_FORMULA>
C38H50F17N3O6S

>  <AVERAGE_MASS>
999.87

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
999.314886287

>  <MOL_FILE>
MOL_FILE

$$$$
1‐(1,1,2,2,3,3,3‐Heptafluoropropyl)‐4‐methyl‐2,6,7‐trioxabicyclo[2.2.2]octane
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.4456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -1.4456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.0489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -2.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -2.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -4.5733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -4.4945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -4.4945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -6.0978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -6.8468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -6.8468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -7.0703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -8.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -8.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -7.9902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -9.1204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308  -10.6448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1‐(1,1,2,2,3,3,3‐Heptafluoropropyl)‐4‐methyl‐2,6,7‐trioxabicyclo[2.2.2]octane

>  <INPUT>
DTXSID90185113

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90185113

>  <PREFERRED_NAME>
1‐(1,1,2,2,3,3,3‐Heptafluoropropyl)‐4‐methyl‐2,6,7‐trioxabicyclo[2.2.2]octane

>  <CASRN>
31185-67-8

>  <INCHIKEY>
WEIYHBVATQQFOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

>  <SMILES>
CC12COC(OC1)(OC2)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F7O3/c1-5-2-17-9(18-3-5,19-4-5)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C9H9F7O3

>  <AVERAGE_MASS>
298.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
1(Perfluoroethyl)1-fluoro-2-(perfluoropropyl)ethene
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.2358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.1678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.4717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -3.1519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.6327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -3.7075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    1.0431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    1.5760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.9433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -4.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.8685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    0.9297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    2.4263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    2.9478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    2.2903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    3.7869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1(Perfluoroethyl)1-fluoro-2-(perfluoropropyl)ethene

>  <INPUT>
DTXSID50895261

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895261

>  <PREFERRED_NAME>
1(Perfluoroethyl)1-fluoro-2-(perfluoropropyl)ethene

>  <CASRN>
648-39-5

>  <INCHIKEY>
IMFRQXJTPNCKAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,5,5,6,6,7,7,7-Tridecafluorohept-3-ene

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

>  <INCHI_STRING>
InChI=1S/C7HF13/c8-2(4(11,12)6(15,16)17)1-3(9,10)5(13,14)7(18,19)20/h1H

>  <MOLECULAR_FORMULA>
C7HF13

>  <AVERAGE_MASS>
332.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1(Perfluoroethyl)2-(perfluoropentyl)ethene
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    2.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.7232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    3.5559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    4.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    4.1523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    5.5139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    6.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    4.8725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    6.8754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    7.7194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    6.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    8.2370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    9.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    7.5844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    9.5986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   10.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    8.9235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   10.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   12.3218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   11.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   10.3075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1(Perfluoroethyl)2-(perfluoropentyl)ethene

>  <INPUT>
DTXSID20895339

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895339

>  <PREFERRED_NAME>
1(Perfluoroethyl)2-(perfluoropentyl)ethene

>  <CASRN>
935477-04-6

>  <INCHIKEY>
IKEULTDRFFGVIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluoronon-3-ene

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

>  <INCHI_STRING>
InChI=1S/C9H2F16/c10-3(11,1-2-4(12,13)8(20,21)22)5(14,15)6(16,17)7(18,19)9(23,24)25/h1-2H

>  <MOLECULAR_FORMULA>
C9H2F16

>  <AVERAGE_MASS>
414.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.990100672

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-((1,1,2,2-Tetrafluoroethylene)bis(oxy))bis(1,2,2-trifluoroethylene)
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.7182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -2.1797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.6174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.2016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    1.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    1.0205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.2268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    1.8395   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    1.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557   -0.3402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786    1.9403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2259    1.2221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    3.5530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-((1,1,2,2-Tetrafluoroethylene)bis(oxy))bis(1,2,2-trifluoroethylene)

>  <INPUT>
DTXSID70173775

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70173775

>  <PREFERRED_NAME>
1,1'-((1,1,2,2-Tetrafluoroethylene)bis(oxy))bis(1,2,2-trifluoroethylene)

>  <CASRN>
1998-53-4

>  <INCHIKEY>
JZCZUPUWPJOIFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2-Trifluoro-2-{1,1,2,2-tetrafluoro-2-[(trifluoroethenyl)oxy]ethoxy}ethene

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

>  <INCHI_STRING>
InChI=1S/C6F10O2/c7-1(8)3(11)17-5(13,14)6(15,16)18-4(12)2(9)10

>  <MOLECULAR_FORMULA>
C6F10O2

>  <AVERAGE_MASS>
294.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
293.97386087

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluoro-11-methyldodecyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 97 96  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    1.1117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.0949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    0.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    3.1454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    4.2301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    4.2165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    4.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    5.3418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    5.5994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    5.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    5.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    3.4166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    2.1286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.7794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    4.3250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    5.7757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    5.1249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.5251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    2.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.8878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654    4.4334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    5.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    5.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    3.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    2.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145    2.9963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    4.5419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    5.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    5.3418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955    3.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    2.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    3.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4055    4.6504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    6.1011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446    5.4503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8155    3.8504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7342    2.5624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9137    3.2132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255    4.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6356    3.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542    2.6709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0456    4.8673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.0674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8656    4.9758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2757    4.1758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6857    5.0842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1943    2.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0957    4.2843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5057    5.1927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144    2.9963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9158    4.3928   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3258    5.3011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7358    4.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6545    3.2132   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1458    5.4096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5558    4.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4745    3.3217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2950    3.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.9659    5.5181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8845    6.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7050    6.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.3759    4.7182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2945    3.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1150    4.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7859    5.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7046    7.0772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.5250    6.4265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.1959    4.8266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1146    3.5386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9351    4.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.6060    5.7350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5246    7.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.3451    6.5349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.0160    4.9351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9346    3.6471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7551    4.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.4260    5.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3447    7.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.1651    6.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.8360    5.0435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7547    3.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.5751    4.4063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.2461    5.9519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1647    7.4026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.9852    6.7518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.2493    4.7182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5102    5.0435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.5579    3.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7917    6.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3714    2.2235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.9885    1.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.1343    3.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.0525    6.7790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.1984    7.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.8562    7.5653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  1  0  0  0  0
 90 94  1  0  0  0  0
 91 95  1  0  0  0  0
 91 96  1  0  0  0  0
 91 97  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluoro-11-methyldodecyl)propan-2-ol)

>  <INPUT>
DTXSID70881020

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881020

>  <PREFERRED_NAME>
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluoro-11-methyldodecyl)propan-2-ol)

>  <CASRN>
93776-03-5

>  <INCHIKEY>
AFHRHKTUTFIHHJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-2,1-diyl)oxy]}bis[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol]

>  <SMILES>
CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C38H24F54O5/c1-9(5-95-7-11(93)3-13(39,40)17(45,46)21(53,54)25(61,62)29(69,70)33(77,78)31(73,74)27(65,66)23(57,58)19(49,50)15(43,35(81,82)83)36(84,85)86)97-10(2)6-96-8-12(94)4-14(41,42)18(47,48)22(55,56)26(63,64)30(71,72)34(79,80)32(75,76)28(67,68)24(59,60)20(51,52)16(44,37(87,88)89)38(90,91)92/h9-12,93-94H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C38H24F54O5

>  <AVERAGE_MASS>
1586.519

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1586.076144675

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluorododecyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 91 90  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.7415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    2.1796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.4830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.6629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.8763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    2.3144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -1.2359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.5280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    1.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    1.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.2022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454   -1.1010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -0.3932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284    1.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5610    2.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    1.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    0.3371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766   -0.9662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745   -0.2584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4597    1.2808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    2.7189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1901    2.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8753    0.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8079   -0.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057   -0.1236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909    1.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2235    2.8537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0213    2.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7065    0.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6391   -0.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8412    0.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1221    1.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5377    0.7415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4703   -0.5618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9533    1.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3690    0.8763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7846    1.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2002    1.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6158    1.9549   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1328   -0.2921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0314    1.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4470    2.0897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9640   -0.1573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8626    1.2808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2783    2.2245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6939    1.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6265    0.1124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1095    2.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5251    1.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4577    0.2472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2555    0.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9407    2.4942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8733    3.9323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6712    3.2357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.3563    1.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2889    0.3820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.0868    1.0898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7719    2.6290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7045    4.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.5024    3.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.1876    1.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1202    0.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.9180    1.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.6032    2.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5358    4.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.3336    3.5053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.0188    1.9549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9514    0.6516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.7492    1.3594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.4344    2.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3670    4.3367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.1648    3.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.8500    2.0897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7826    0.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.5805    1.4943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.2656    3.0335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1982    4.4715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.9961    3.7750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.6813    2.2245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6138    0.9213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.4117    1.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.0969    3.1683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2316    2.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.0295    4.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.2316    3.9098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluorododecyl)propan-2-ol)

>  <INPUT>
DTXSID40881017

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881017

>  <PREFERRED_NAME>
1,1'-(Oxybis((1-methylethylene)oxy))bis(3-(perfluorododecyl)propan-2-ol)

>  <CASRN>
93776-00-2

>  <INCHIKEY>
PXYNEDUJSONOLW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-2,1-diyl)oxy]}bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-ol)

>  <SMILES>
CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C36H24F50O5/c1-9(5-89-7-11(87)3-13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)91-10(2)6-90-8-12(88)4-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h9-12,87-88H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C36H24F50O5

>  <AVERAGE_MASS>
1486.503

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1486.082532023

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Oxybis((2-methylethylene)oxy))bis(3-(perfluoro-9-methyldecyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 85 84  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.9741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -2.3622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    1.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    0.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.9984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    2.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    2.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -2.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -2.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -0.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    0.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046   -0.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961   -1.9969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562   -0.0122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642    1.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0834   -0.7306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3650   -1.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748   -1.9360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4349    0.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7652    1.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2385    1.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7499   -0.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0437   -1.8386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5414   -1.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1015    0.1339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4318    1.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8929    1.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4165   -0.5845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7802    0.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8776    1.7655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1196   -0.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4712    0.2922   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8105   -0.4140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1621    0.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8958   -1.8264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4893   -0.3288   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8530    0.4627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1680   -0.2435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5196    0.5479   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2532   -1.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8711   -0.1583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2227    0.6332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2957    2.1917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -30.5498   -0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8770    0.7427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.6685    2.1065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.1708    2.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.2286    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.0322   -1.1080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.5589   -1.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.5314    0.8889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.3229    2.2404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.8252    2.2161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -35.8830    0.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.6866   -0.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -35.2133   -1.0106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -37.1980    1.0106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.6363    2.5205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -36.2483    2.1065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5495    0.3044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.8920   -0.9010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -39.3653   -0.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -39.8889    1.1202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.6804    2.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -38.9514    2.2161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -41.2405    0.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.5708   -0.7549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0441   -0.7184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -42.5555    1.2541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8493    2.6057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -43.6392    2.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -43.9070    0.5723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -44.4306    3.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -42.9329    3.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -45.1855    2.4352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -44.0288   -0.8158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -45.2586   -0.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -45.0029    1.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 78 82  1  0  0  0  0
 79 83  1  0  0  0  0
 79 84  1  0  0  0  0
 79 85  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Oxybis((2-methylethylene)oxy))bis(3-(perfluoro-9-methyldecyl)propan-2-ol)

>  <INPUT>
DTXSID30881021

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881021

>  <PREFERRED_NAME>
1,1'-(Oxybis((2-methylethylene)oxy))bis(3-(perfluoro-9-methyldecyl)propan-2-ol)

>  <CASRN>
93776-04-6

>  <INCHIKEY>
ACVJGNXQTVSKDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-1,2-diyl)oxy]}bis[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-2-ol]

>  <SMILES>
CC(COCC(C)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C34H24F46O5/c1-9(84-7-11(81)3-13(35,36)17(41,42)21(49,50)25(57,58)29(65,66)27(61,62)23(53,54)19(45,46)15(39,31(69,70)71)32(72,73)74)5-83-6-10(2)85-8-12(82)4-14(37,38)18(43,44)22(51,52)26(59,60)30(67,68)28(63,64)24(55,56)20(47,48)16(40,33(75,76)77)34(78,79)80/h9-12,81-82H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C34H24F46O5

>  <AVERAGE_MASS>
1386.488

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1386.088919371

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluoro-7-methyloctyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 73 72  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    1.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.0947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    0.9472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    2.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.1394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    4.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    4.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    4.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    5.3315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    5.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    5.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    5.0068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    3.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    4.3167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    5.7646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    5.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    3.5183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    2.2328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    2.8823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    4.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    5.8728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    5.2233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    3.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558    2.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670    4.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9743    3.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    2.4493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816    4.6414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889    3.8430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1962    4.7497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035    3.9513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0109    4.8579   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224    2.6658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4182    4.0595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8255    4.9662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3370    2.7740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2328    4.1678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6401    5.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0474    4.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9662    2.9905   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4547    5.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8620    4.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7808    3.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6036    3.7483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2693    5.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1881    6.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0109    6.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6766    4.4926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5955    3.2070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.4182    3.8566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.0840    5.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0028    6.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8255    6.1976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.4913    4.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4101    3.3153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2328    3.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8986    5.5075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8174    6.9554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6401    6.3058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.8999    4.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1584    4.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2098    2.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4412    6.0081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0217    1.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.6415    1.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7890    2.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6997    6.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.8472    7.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5075    7.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluoro-7-methyloctyl)propan-2-ol)

>  <INPUT>
DTXSID90881022

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881022

>  <PREFERRED_NAME>
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluoro-7-methyloctyl)propan-2-ol)

>  <CASRN>
93776-05-7

>  <INCHIKEY>
QIWKDYIRAPMRPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-2,1-diyl)oxy]}bis[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol]

>  <SMILES>
CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C30H24F38O5/c1-9(5-71-7-11(69)3-13(31,32)17(37,38)21(45,46)25(53,54)23(49,50)19(41,42)15(35,27(57,58)59)28(60,61)62)73-10(2)6-72-8-12(70)4-14(33,34)18(39,40)22(47,48)26(55,56)24(51,52)20(43,44)16(36,29(63,64)65)30(66,67)68/h9-12,69-70H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C30H24F38O5

>  <AVERAGE_MASS>
1186.456

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1186.101694067

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluorooctyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 67 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.7409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.1777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    2.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.6164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    0.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -1.2348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197   -0.5276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.0103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239    2.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.7511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    0.2021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -1.1001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    1.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    2.5818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0345    0.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9671   -0.9654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570   -0.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4488    1.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.4715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7959   -0.8307   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776    1.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6920    0.6062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1064    1.5491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    0.7409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9352    1.6838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4534   -0.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495    0.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7639    1.8185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2822   -0.4266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1783    1.0103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5927    1.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0071    1.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9397   -0.1572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4215    2.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8359    1.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7685   -0.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.5674    0.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2503    2.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1829    3.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9818    2.9635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6646    1.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5973    0.1123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962    0.8194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.0790    2.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0117    3.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.8218    3.0982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4934    1.5491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4261    0.2470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2362    0.9541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9078    2.4920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8404    3.9289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6506    3.2329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.3222    1.6838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2548    0.3817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.0650    1.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7366    2.6267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8703    2.0318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.6692    4.0636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.8591    3.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluorooctyl)propan-2-ol)

>  <INPUT>
DTXSID60881019

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881019

>  <PREFERRED_NAME>
1,1'-(Oxybis(propyleneoxy))bis(3-(perfluorooctyl)propan-2-ol)

>  <CASRN>
93776-02-4

>  <INCHIKEY>
NNSKOCZMIOWJNF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-2,1-diyl)oxy]}bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol)

>  <SMILES>
CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C28H24F34O5/c1-9(5-65-7-11(63)3-13(29,30)15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)67-10(2)6-66-8-12(64)4-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-12,63-64H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C28H24F34O5

>  <AVERAGE_MASS>
1086.441

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1086.108081415

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.0577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.5958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.0074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.6115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -1.8113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -4.1187   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -4.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -4.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -6.2415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -6.2415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -6.9221   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -8.3758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -9.0565   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -9.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687  -10.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -7.6605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -9.7256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497  -10.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -8.3296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961  -10.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999  -11.0523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537  -11.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -8.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)

>  <INPUT>
DTXSID60896729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896729

>  <PREFERRED_NAME>
1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)

>  <CASRN>
120219-50-3

>  <INCHIKEY>
POJOTJRIJQZXPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCN(CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-1-2-28(4-3-27)6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8F14N2O2

>  <AVERAGE_MASS>
478.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.036221788

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-Oxybis[4-(tridecafluorohexyl)benzene]
Actelion Java MolfileCreator 1.0

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.3614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.3614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.8713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.7970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -2.7970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -4.3070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -4.2327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -4.2327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -5.7426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -5.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -5.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -7.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -7.1040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -7.1040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -8.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -8.5397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -8.5397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198  -10.0496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936  -10.7550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054  -10.7550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678  -12.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312  -12.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426  -12.8961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168  -14.3318   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906  -15.0372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649  -16.4729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644  -14.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386  -17.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381  -14.9382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124  -16.3739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862  -17.0793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807  -18.3046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1906  -15.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599  -17.7848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421  -19.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5644  -16.4110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337  -18.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159  -19.7155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9382  -17.1164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5075  -19.2080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8020  -20.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3120  -17.8343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813  -19.9135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1758  -21.1387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6857  -18.5397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2550  -20.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6288  -21.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5372  -21.8566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0595  -19.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-Oxybis[4-(tridecafluorohexyl)benzene]

>  <INPUT>
DTXSID70631466

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70631466

>  <PREFERRED_NAME>
1,1'-Oxybis[4-(tridecafluorohexyl)benzene]

>  <CASRN>
151707-03-8

>  <INCHIKEY>
CLBGZIRSQYPYBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-Oxybis[4-(tridecafluorohexyl)benzene]

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C24H8F26O/c25-13(26,15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)9-1-5-11(6-2-9)51-12-7-3-10(4-8-12)14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H

>  <MOLECULAR_FORMULA>
C24H8F26O

>  <AVERAGE_MASS>
806.285

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
806.015997116

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-[1,3-Phenylenebis(oxy)]bis[3-(tridecafluorohexyl)benzene]
Actelion Java MolfileCreator 1.0

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.8390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.8390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -4.2961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -4.2961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -5.8287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -5.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -5.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -7.2859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -7.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -7.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -8.7430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -8.6677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -8.6677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276  -10.2002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160  -10.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220  -10.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407  -12.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973  -12.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843  -13.1145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537  -13.1145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279  -12.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715  -13.0266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525  -10.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151  -12.2101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -9.8736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588  -12.9387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398  -10.6022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024  -12.1222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460  -12.8507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270  -10.5142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5896  -12.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -9.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142  -10.4263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332  -12.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0167  -14.0064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5493  -11.3685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769  -13.4788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2603  -14.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7929  -12.0845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3205  -14.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5040  -15.4510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0365  -12.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5641  -14.9235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7476  -16.1671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2927  -13.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8077  -15.6520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9912  -16.8957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5363  -14.2577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0513  -16.3681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2950  -17.0966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2348  -17.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7674  -14.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 24 26  1  0  0  0  0
 31 33  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-[1,3-Phenylenebis(oxy)]bis[3-(tridecafluorohexyl)benzene]

>  <INPUT>
DTXSID60896168

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896168

>  <PREFERRED_NAME>
1,1'-[1,3-Phenylenebis(oxy)]bis[3-(tridecafluorohexyl)benzene]

>  <CASRN>
151707-04-9

>  <INCHIKEY>
DDACECXMWPRJCY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-[1,3-Phenylenebis(oxy)]bis[3-(tridecafluorohexyl)benzene]

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(OC2=CC(OC3=CC=CC(=C3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C2)=CC=C1

>  <INCHI_STRING>
InChI=1S/C30H12F26O2/c31-19(32,21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-4-1-6-15(10-13)57-17-8-3-9-18(12-17)58-16-7-2-5-14(11-16)20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h1-12H

>  <MOLECULAR_FORMULA>
C30H12F26O2

>  <AVERAGE_MASS>
898.382

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
898.042211864

>  <MOL_FILE>
MOL_FILE

$$$$
1,1'-[Oxybis[(1-methyl-2,1-ethanediyl)oxy]]bis[3-(perfluorodecyl)propan-2-ol]
Actelion Java MolfileCreator 1.0

 79 78  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.7858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.9031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.6139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.5839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    2.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    2.9222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    0.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.3069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    1.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    3.0081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828    2.7380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.9454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -0.2456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -0.2578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543    1.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474    3.2414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594    2.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3804    1.0313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6682   -0.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1661   -0.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7309    1.8294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0556    3.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5290    3.1677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0570    1.1173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8427   -0.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326   -0.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4075    1.9154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2056    3.2537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7200    3.2782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7458    1.2032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1087    2.0013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1823    3.5729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4470    1.3137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7853    2.1118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1236    1.4242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4619    2.2100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2095   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8002    1.5225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1507    2.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4890    1.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8273    2.4065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5750    0.1964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1656    1.7189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5162    2.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6144    4.0886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -30.8545    1.8294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2174    2.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0154    3.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5175    3.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5434    1.9399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.8558    0.7490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3414    0.7490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.8817    2.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.3482    4.2359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.9486    3.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -36.2200    2.0504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.0180    0.8595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -35.5447    0.8595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -37.5583    2.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.2827    4.0517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -36.6006    3.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -38.8843    2.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.6824    0.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -38.1967    0.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -40.2226    2.9590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.0207    4.2973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2895    4.0640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -41.5609    2.2714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.3590    1.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -40.8856    1.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -42.8992    3.0695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -43.6973    4.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -42.1871    4.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -44.2375    2.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -45.3425    3.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -44.3111    0.9822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -45.5758    1.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
M  END
>  <Molecule Name>
1,1'-[Oxybis[(1-methyl-2,1-ethanediyl)oxy]]bis[3-(perfluorodecyl)propan-2-ol]

>  <INPUT>
DTXSID00881018

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881018

>  <PREFERRED_NAME>
1,1'-[Oxybis[(1-methyl-2,1-ethanediyl)oxy]]bis[3-(perfluorodecyl)propan-2-ol]

>  <CASRN>
93776-01-3

>  <INCHIKEY>
SDPBQXWNUJEWDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Oxybis[(propane-1,2-diyl)oxy]}bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol)

>  <SMILES>
CC(COCC(C)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C32H24F42O5/c1-9(78-7-11(75)3-13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)5-77-6-10(2)79-8-12(76)4-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h9-12,75-76H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C32H24F42O5

>  <AVERAGE_MASS>
1286.472

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1286.095306719

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-5,8-diiodododecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    2.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    2.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    1.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    3.0336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    0.9495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.4664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.2713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    0.2343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    4.0448   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.7511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -0.4686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509    1.6031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -0.9865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303    2.5527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    3.9215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.3318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511    3.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    4.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    2.1334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.1558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.9574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    5.5246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749    2.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-5,8-diiodododecane

>  <INPUT>
DTXSID20895298

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895298

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-5,8-diiodododecane

>  <CASRN>
2357-30-4

>  <INCHIKEY>
WJNIYEZAXUFEOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluoro-5,8-diiodododecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H10F14I2/c13-7(14,9(17,18)11(21,22)23)3-5(27)1-2-6(28)4-8(15,16)10(19,20)12(24,25)26/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C12H10F14I2

>  <AVERAGE_MASS>
673.999

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
673.86483

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluorododecane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    0.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    2.1977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -0.4569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    3.0028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    2.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    3.8079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    3.2204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    2.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    3.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343    2.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963    3.4815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3583    2.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    3.6120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    5.0046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949    2.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824    4.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0773    5.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    3.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1444    5.2222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4065    6.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3394    6.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8190    3.9602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluorododecane

>  <INPUT>
DTXSID80895219

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895219

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluorododecane

>  <CASRN>
69125-82-2

>  <INCHIKEY>
XLCYITIKRMXGCZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,10,10,11,11,12,12,12-Tetradecafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12H12F14/c13-7(14,9(17,18)11(21,22)23)5-3-1-2-4-6-8(15,16)10(19,20)12(24,25)26/h1-6H2

>  <MOLECULAR_FORMULA>
C12H12F14

>  <AVERAGE_MASS>
422.206

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.071544668

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,11,11,12,12,13,13,13-Tetradecafluoro-5,9-diiodotridecane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    2.4001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    2.4001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    1.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    3.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    0.4477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    0.9700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    2.4872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241    2.3504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -0.2612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -0.4726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    1.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -0.9824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.3233   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.5742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    3.2333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    0.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    1.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648    2.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351   -0.0871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7746    0.4228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058   -0.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959    1.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663   -0.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,11,11,12,12,13,13,13-Tetradecafluoro-5,9-diiodotridecane

>  <INPUT>
DTXSID90895301

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895301

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,11,11,12,12,13,13,13-Tetradecafluoro-5,9-diiodotridecane

>  <CASRN>
1644-06-0

>  <INCHIKEY>
LVVNOPVZNPTTLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,11,11,12,12,13,13,13-Tetradecafluoro-5,9-diiodotridecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H12F14I2/c14-8(15,10(18,19)12(22,23)24)4-6(28)2-1-3-7(29)5-9(16,17)11(20,21)13(25,26)27/h6-7H,1-5H2

>  <MOLECULAR_FORMULA>
C13H12F14I2

>  <AVERAGE_MASS>
688.026

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
687.88048

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,12,12,13,13,14,14,14-Tetradecafluorotetradecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.8064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.4577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    3.0077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    2.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    3.8142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    3.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    2.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    3.3565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130    3.4872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771    2.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6412    3.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054    2.9424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1695    3.7488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631    5.1437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560    2.4847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4336    4.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6272    5.9501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093    3.2911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6977    5.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619    6.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8913    6.7565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3734    4.0975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,12,12,13,13,14,14,14-Tetradecafluorotetradecane

>  <INPUT>
DTXSID60895237

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895237

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,12,12,13,13,14,14,14-Tetradecafluorotetradecane

>  <CASRN>
1835251-91-6

>  <INCHIKEY>
AJIYRVJOPFDXSF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,12,12,13,13,14,14,14-Tetradecafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14H16F14/c15-9(16,11(19,20)13(23,24)25)7-5-3-1-2-4-6-8-10(17,18)12(21,22)14(26,27)28/h1-8H2

>  <MOLECULAR_FORMULA>
C14H16F14

>  <AVERAGE_MASS>
450.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
450.102844797

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,14,14,15,15,16,16,16-Tetradecafluorohexadecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.8077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    2.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.6153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    3.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.4230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    3.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    3.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304    2.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965    3.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626    2.6850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1286    3.4926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3947    2.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6608    3.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9269    2.9469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1930    3.7546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4590    3.0779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7251    3.8856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175    5.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4018    2.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    4.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1835    6.0903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6679    3.4271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2573    5.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5234    6.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    6.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9340    4.2348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,14,14,15,15,16,16,16-Tetradecafluorohexadecane

>  <INPUT>
DTXSID40895255

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895255

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,14,14,15,15,16,16,16-Tetradecafluorohexadecane

>  <CASRN>
168169-26-4

>  <INCHIKEY>
VRQXYADBEKKVLC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,14,14,15,15,16,16,16-Tetradecafluorohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16H20F14/c17-11(18,13(21,22)15(25,26)27)9-7-5-3-1-2-4-6-8-10-12(19,20)14(23,24)16(28,29)30/h1-10H2

>  <MOLECULAR_FORMULA>
C16H20F14

>  <AVERAGE_MASS>
478.314

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.134144926

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-Octadecafluoro-6,8-diiodotridecane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    3.0502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    0.4464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.9548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.2356   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    2.4799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    2.3311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -0.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    0.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.7607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857    1.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -0.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    3.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    0.5332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    1.0415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -1.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620    0.9052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.6987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    2.4179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.3348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    1.7111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -0.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.3844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -1.1035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375    0.9919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124   -1.6119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-Octadecafluoro-6,8-diiodotridecane

>  <INPUT>
DTXSID90895341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895341

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-Octadecafluoro-6,8-diiodotridecane

>  <CASRN>
40735-21-5

>  <INCHIKEY>
CUJYVGKVAYEFKL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-Octadecafluoro-6,8-diiodotridecane

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

>  <INCHI_STRING>
InChI=1/C13H8F18I2/c14-6(15,8(18,19)10(22,23)12(26,27)28)2-4(32)1-5(33)3-7(16,17)9(20,21)11(24,25)13(29,30)31/h4-5H,1-3H2

>  <MOLECULAR_FORMULA>
C13H8F18I2

>  <AVERAGE_MASS>
759.987

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
759.8428

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluoro-6,9-diiodotetradecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    2.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.6641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.6641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    3.0324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.4438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    0.9615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.4654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    2.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    4.0432   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484    1.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -0.9738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154   -0.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.5517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2837   -1.1834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166    0.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -1.6888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    3.9200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.3313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    3.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    4.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509    2.1326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    5.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835    2.9338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    4.9554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    5.7567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    6.3237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039    3.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluoro-6,9-diiodotetradecane

>  <INPUT>
DTXSID70895369

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895369

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluoro-6,9-diiodotetradecane

>  <CASRN>
40735-23-7

>  <INCHIKEY>
IAPGYSNDNDIXDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluoro-6,9-diiodotetradecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H10F18I2/c15-7(16,9(19,20)11(23,24)13(27,28)29)3-5(33)1-2-6(34)4-8(17,18)10(21,22)12(25,26)14(30,31)32/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C14H10F18I2

>  <AVERAGE_MASS>
774.014

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
773.85845

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluorotetradecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.8035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.6069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    2.9967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    1.1509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    3.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    3.2139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.9544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    4.6037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    4.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570    3.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    4.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    3.4745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355    4.2780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950    3.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    4.4082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    3.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    5.7980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1140    5.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872    3.9522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3105    6.6015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735    6.0152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0575    4.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5700    7.4050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6330    6.8187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925    7.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3062    5.5592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8295    8.2085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluorotetradecane

>  <INPUT>
DTXSID30895264

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895264

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluorotetradecane

>  <CASRN>
1835252-03-3

>  <INCHIKEY>
JVDWPFAGFJGSIM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14H12F18/c15-7(16,9(19,20)11(23,24)13(27,28)29)5-3-1-2-4-6-8(17,18)10(21,22)12(25,26)14(30,31)32/h1-6H2

>  <MOLECULAR_FORMULA>
C14H12F18

>  <AVERAGE_MASS>
522.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
522.06515732

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-Octadecafluoro-6,10-diiodopentadecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -2.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -1.3076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.3076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -2.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -0.5133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -2.0041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    0.2811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -1.2098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.9288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758    1.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725    0.3544   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -1.9064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.8697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.1344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2121   -1.1121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0064   -2.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    0.2444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5686   -0.3177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3629   -1.5276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720    1.0387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9250    0.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194   -0.7454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    1.8208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2815    1.2587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6380    2.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0758    0.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5849    2.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-Octadecafluoro-6,10-diiodopentadecane

>  <INPUT>
DTXSID00895397

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895397

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-Octadecafluoro-6,10-diiodopentadecane

>  <CASRN>
40735-25-9

>  <INCHIKEY>
LKBRVJJAQWSEDF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-Octadecafluoro-6,10-diiodopentadecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H12F18I2/c16-8(17,10(20,21)12(24,25)14(28,29)30)4-6(34)2-1-3-7(35)5-9(18,19)11(22,23)13(26,27)15(31,32)33/h6-7H,1-5H2

>  <MOLECULAR_FORMULA>
C15H12F18I2

>  <AVERAGE_MASS>
788.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
787.8741

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluoro-6,11-diiodohexadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -2.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -1.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -2.4589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -0.3835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.8723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -1.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268   -1.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.7783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    1.2858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -1.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089    2.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    0.0564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335    2.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -3.1018   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -0.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.4888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9782   -2.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558   -0.1241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859   -2.1318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3430   -3.3612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8206   -0.7670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507   -2.7747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   -4.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1853   -1.4099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7155   -3.4176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0802   -4.0605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0726   -4.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5501   -2.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluoro-6,11-diiodohexadecane

>  <INPUT>
DTXSID40895417

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895417

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluoro-6,11-diiodohexadecane

>  <CASRN>
13105-46-9

>  <INCHIKEY>
RPPYLFHZJAFBAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluoro-6,11-diiodohexadecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H14F18I2/c17-9(18,11(21,22)13(25,26)15(29,30)31)5-7(35)3-1-2-4-8(36)6-10(19,20)12(23,24)14(27,28)16(32,33)34/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C16H14F18I2

>  <AVERAGE_MASS>
802.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
801.88975

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluorohexadecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.8047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.4567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    2.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    0.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    3.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.1527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    3.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459    3.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    4.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    4.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    3.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    3.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    4.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149    3.6105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8763    4.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1378    3.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993    4.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0735    3.2842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5946    5.9377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6608    5.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3350    4.0890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8561    6.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9223    6.1552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6074    4.8937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1175    7.5472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1838    6.9599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4452    7.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8689    5.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3790    8.3519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluorohexadecane

>  <INPUT>
DTXSID10895282

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895282

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluorohexadecane

>  <CASRN>
1835252-00-0

>  <INCHIKEY>
PYHMZNIOZVWFDK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,13,13,14,14,15,15,16,16,16-Octadecafluorohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16H16F18/c17-9(18,11(21,22)13(25,26)15(29,30)31)7-5-3-1-2-4-6-8-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-8H2

>  <MOLECULAR_FORMULA>
C16H16F18

>  <AVERAGE_MASS>
550.275

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
550.096457449

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,15,15,16,16,17,17,18,18,18-Octadecafluorooctadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.6120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    3.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    2.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    1.1546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    3.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    3.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    1.9606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    4.0301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    3.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    4.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    3.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    4.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350    3.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    4.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620    3.7360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4255    4.5421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6890    3.8667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9525    4.6728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6278    3.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1464    6.0670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2160    5.4788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8913    4.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    6.8730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4795    6.2848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1657    5.0213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6734    7.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7430    7.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0065    7.8969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4183    5.8273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9369    8.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,15,15,16,16,17,17,18,18,18-Octadecafluorooctadecane

>  <INPUT>
DTXSID90895326

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895326

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,15,15,16,16,17,17,18,18,18-Octadecafluorooctadecane

>  <CASRN>
1835251-99-4

>  <INCHIKEY>
UNNUZQVXLSJZPN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,15,15,16,16,17,17,18,18,18-Octadecafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H20F18/c19-11(20,13(23,24)15(27,28)17(31,32)33)9-7-5-3-1-2-4-6-8-10-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-10H2

>  <MOLECULAR_FORMULA>
C18H20F18

>  <AVERAGE_MASS>
578.329

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
578.127757578

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,12,12,13,13,14,14,15,15,16,16,16-Docosafluorohexadecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    1.6199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.6199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    3.1672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    3.1672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    4.6420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    4.7145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    4.7145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    6.1893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    6.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    6.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    7.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    7.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    7.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    9.2840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   10.0577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   11.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   12.3908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   13.9381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   14.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   16.2591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   16.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   16.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   17.8064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   17.8789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   17.8789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   19.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   19.4263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   19.4263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   20.9011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   20.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   20.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   22.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   23.9957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   22.5209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   22.5209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,12,12,13,13,14,14,15,15,16,16,16-Docosafluorohexadecane

>  <INPUT>
DTXSID50895327

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895327

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,12,12,13,13,14,14,15,15,16,16,16-Docosafluorohexadecane

>  <CASRN>
1835255-25-8

>  <INCHIKEY>
VWDQEOUJCKTHTF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,12,12,13,13,14,14,15,15,16,16,16-Docosafluorohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16H12F22/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)5-3-1-2-4-6-8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)38/h1-6H2

>  <MOLECULAR_FORMULA>
C16H12F22

>  <AVERAGE_MASS>
622.237

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
622.058769972

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,14,14,15,15,16,16,17,17,18,18,18-Docosafluorooctadecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    1.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    2.9979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    3.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    1.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    4.6055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.0190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843    2.7590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    5.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    4.8227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    4.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    4.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3400    4.2796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    5.0834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1200    5.2138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3800    4.5403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6400    5.3441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3243    4.0841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8362    6.7345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.1479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5734    4.8879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962    7.5383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1600    6.9517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8334    5.6917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3562    8.3420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4200    7.7555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0934    6.4955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6162    9.1458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6799    8.5593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9399    9.3631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3643    7.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8762    9.9496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,14,14,15,15,16,16,17,17,18,18,18-Docosafluorooctadecane

>  <INPUT>
DTXSID60895378

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895378

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,14,14,15,15,16,16,17,17,18,18,18-Docosafluorooctadecane

>  <CASRN>
1835255-24-7

>  <INCHIKEY>
HCYPERYYAZDFLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,14,14,15,15,16,16,17,17,18,18,18-Docosafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H16F22/c19-9(20,11(23,24)13(27,28)15(31,32)17(35,36)37)7-5-3-1-2-4-6-8-10(21,22)12(25,26)14(29,30)16(33,34)18(38,39)40/h1-8H2

>  <MOLECULAR_FORMULA>
C18H16F22

>  <AVERAGE_MASS>
650.291

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.090070101

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,16,16,17,17,18,18,19,19,20,20,20-Docosafluoroicosane
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.0019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.4146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    3.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    3.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.9578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    4.6116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    4.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    2.7626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    5.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    4.8292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    4.1548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934    4.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    4.2854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168    5.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    4.4159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1401    5.2207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4018    4.5464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6635    5.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9252    4.6769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1868    5.4818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8612    4.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3820    6.8740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4485    6.2866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1229    5.0250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6437    7.6788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7102    7.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3954    5.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9053    8.4837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9719    7.8964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6462    6.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1670    9.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2336    8.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4952    9.5061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9079    7.4395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4287   10.0934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,16,16,17,17,18,18,19,19,20,20,20-Docosafluoroicosane

>  <INPUT>
DTXSID90895407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895407

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,16,16,17,17,18,18,19,19,20,20,20-Docosafluoroicosane

>  <CASRN>
1835252-07-7

>  <INCHIKEY>
RFDSQPGWGBLAFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,16,16,17,17,18,18,19,19,20,20,20-Docosafluoroicosane

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

>  <INCHI_STRING>
InChI=1S/C20H20F22/c21-11(22,13(25,26)15(29,30)17(33,34)19(37,38)39)9-7-5-3-1-2-4-6-8-10-12(23,24)14(27,28)16(31,32)18(35,36)20(40,41)42/h1-10H2

>  <MOLECULAR_FORMULA>
C20H20F22

>  <AVERAGE_MASS>
678.345

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
678.12137023

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,19,19,20,20,21,21,22,22,23,23,23-Docosafluorotricosane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -1.9488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.7226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    0.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.3064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -0.6350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -2.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -3.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -1.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501   -3.4049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -4.6750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -2.0036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -4.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -3.2736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1601   -3.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   -3.1422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7001   -3.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -3.0108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2402   -3.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102   -2.8904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7802   -3.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0502   -2.7699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3202   -3.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5902   -2.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8602   -3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1302   -2.5072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8090   -3.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3201   -1.1058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4003   -1.6970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0791   -2.9670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5901   -0.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6703   -0.8868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3600   -2.1568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8601    0.5146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9403   -0.0766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6191   -1.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1301    1.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2103    0.7335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4803    1.5437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9000   -0.5365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.4001    2.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,19,19,20,20,21,21,22,22,23,23,23-Docosafluorotricosane

>  <INPUT>
DTXSID50895408

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895408

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,19,19,20,20,21,21,22,22,23,23,23-Docosafluorotricosane

>  <CASRN>
1980076-48-9

>  <INCHIKEY>
JGSMPDWWNWUKFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,19,19,20,20,21,21,22,22,23,23,23-Docosafluorotricosane

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

>  <INCHI_STRING>
InChI=1S/C23H26F22/c24-14(25,16(28,29)18(32,33)20(36,37)22(40,41)42)12-10-8-6-4-2-1-3-5-7-9-11-13-15(26,27)17(30,31)19(34,35)21(38,39)23(43,44)45/h1-13H2

>  <MOLECULAR_FORMULA>
C23H26F22

>  <AVERAGE_MASS>
720.426

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
720.168320423

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-Hexacosafluoro-8,10-diiodoheptadecane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.7070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -2.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.6455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    1.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.0234   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -4.2297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    3.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    3.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    4.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -4.9366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    4.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    4.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    6.3262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -6.1434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -3.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -5.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    6.3993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    6.3993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    7.8864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -6.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -4.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -6.3384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    7.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    7.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    9.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -7.5451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317   -4.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -7.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   11.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    9.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    9.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -8.2521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847   -5.6924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576   -7.7402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -8.9469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499   -6.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106   -8.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7636   -9.1541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036   -9.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1907   -7.0941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-Hexacosafluoro-8,10-diiodoheptadecane

>  <INPUT>
DTXSID90895487

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895487

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-Hexacosafluoro-8,10-diiodoheptadecane

>  <CASRN>
1254971-76-0

>  <INCHIKEY>
ITRVJOXJQVPORW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-Hexacosafluoro-8,10-diiodoheptadecane

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

>  <INCHI_STRING>
InChI=1/C17H8F26I2/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)2-4(44)1-5(45)3-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h4-5H,1-3H2

>  <MOLECULAR_FORMULA>
C17H8F26I2

>  <AVERAGE_MASS>
960.018

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
959.83002

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluoro-8,11-diiodooctadecane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.8499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    1.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    3.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -4.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    3.3063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    3.3063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    4.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -4.9965   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -4.9965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    4.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    4.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    6.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -6.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    6.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    6.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    7.9698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -6.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -6.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -7.8587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    8.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    8.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    9.5489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -7.7847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -7.7847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -9.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   11.1280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    9.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    9.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -9.2158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -9.2158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616  -10.7209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305  -10.6469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407  -10.6469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356  -12.1520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -12.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148  -12.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096  -13.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837  -15.0142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785  -13.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888  -13.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluoro-8,11-diiodooctadecane

>  <INPUT>
DTXSID70895506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895506

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluoro-8,11-diiodooctadecane

>  <CASRN>
959462-50-1

>  <INCHIKEY>
YTTJEDNFUNDSGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluoro-8,11-diiodooctadecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H10F26I2/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)3-5(45)1-2-6(46)4-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C18H10F26I2

>  <AVERAGE_MASS>
974.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
973.84567

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluorooctadecane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    1.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.0938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    3.1663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    3.1663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    4.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    4.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    4.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    6.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    6.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    6.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    7.7346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    7.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    7.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    9.2815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    9.3540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    9.3540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   10.8284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   11.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   13.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   13.9464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   15.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   16.2788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   17.8257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   17.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   17.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   19.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   19.4451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   19.4451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   20.9195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   20.9921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   20.9921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   22.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   22.5390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   22.5390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   24.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   24.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   24.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   25.5603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   27.1072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   25.6328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   25.6328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluorooctadecane

>  <INPUT>
DTXSID80895395

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895395

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluorooctadecane

>  <CASRN>
959462-53-4

>  <INCHIKEY>
MMCIGPKUQANRMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-Hexacosafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H12F26/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5-3-1-2-4-6-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-6H2

>  <MOLECULAR_FORMULA>
C18H12F26

>  <AVERAGE_MASS>
722.252

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
722.052382624

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,15,15,16,16,17,17,18,18,19,19,20,20,20-Hexacosafluoro-8,13-diiodoicosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    2.3846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.3846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    3.0394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.4448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    0.9637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    2.4710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    2.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -0.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    0.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    1.7544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629    1.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.9761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313   -0.4695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.5575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7344    0.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -1.6927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027   -1.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    4.1390   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1058    0.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6741   -1.9027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    2.6440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0456   -2.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4772   -0.5313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9699   -3.1259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    4.0155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    1.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    3.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    4.8185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155    2.2239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    4.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313    5.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386    3.0270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1575    5.0533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545    6.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8618    3.8301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807    5.8564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    7.2278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0973    4.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6039    6.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8271    7.4626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8008    8.0309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3081    5.4363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,15,15,16,16,17,17,18,18,19,19,20,20,20-Hexacosafluoro-8,13-diiodoicosane

>  <INPUT>
DTXSID80895517

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895517

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,15,15,16,16,17,17,18,18,19,19,20,20,20-Hexacosafluoro-8,13-diiodoicosane

>  <CASRN>
959462-51-2

>  <INCHIKEY>
JFGKJLVJKBJQJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,15,15,16,16,17,17,18,18,19,19,20,20,20-Hexacosafluoro-8,13-diiodoicosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H14F26I2/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)5-7(47)3-1-2-4-8(48)6-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C20H14F26I2

>  <AVERAGE_MASS>
1002.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1001.87697

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,17,17,18,18,19,19,20,20,21,21,22,22,22-Hexacosafluorodocosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    2.9980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    2.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    1.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    3.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    3.2153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    1.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    4.6057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    4.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    2.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    5.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603    4.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    3.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    6.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8203    5.6268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    4.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404    5.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6005    5.0836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8605    5.8875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1206    5.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3806    6.0178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6407    5.3443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9007    6.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1608    5.4638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4208    6.2677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1052    5.0076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6170    7.6581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6809    7.0715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3652    5.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8771    8.4619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9409    7.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6253    6.6153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1371    9.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2010    8.6791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8745    7.4191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3972   10.0695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4610    9.4830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1345    8.2229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6572   10.8734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7211   10.2868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9811   11.0906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3946    9.0267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9173   11.6772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,17,17,18,18,19,19,20,20,21,21,22,22,22-Hexacosafluorodocosane

>  <INPUT>
DTXSID90895427

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895427

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,17,17,18,18,19,19,20,20,21,21,22,22,22-Hexacosafluorodocosane

>  <CASRN>
1835255-18-9

>  <INCHIKEY>
PUQDQKFGPNVJDT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,17,17,18,18,19,19,20,20,21,21,22,22,22-Hexacosafluorodocosane

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

>  <INCHI_STRING>
InChI=1S/C22H20F26/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)9-7-5-3-1-2-4-6-8-10-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-10H2

>  <MOLECULAR_FORMULA>
C22H20F26

>  <AVERAGE_MASS>
778.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
778.114982882

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Triacontafluoro-9,12-diiodoicosane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    2.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    2.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    1.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    3.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.4440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.9496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.4664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    2.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -0.2713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    0.2343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    4.0449   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.7512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510    1.6032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.9866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -0.4686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    2.5527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7199    0.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030   -1.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872   -1.1839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    3.9216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.3319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    3.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0888    0.1850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719   -2.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560   -1.8991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    4.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542    2.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    4.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576   -0.5303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531   -3.1200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0249   -2.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    5.5248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751    2.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    4.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3938   -3.3297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8265   -1.2455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3220   -3.8353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8914    6.3264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.7366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139    5.7591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    7.1280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6168    4.5382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348    6.5607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    7.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8500    5.3398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3557    7.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765    8.1638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5541    8.7311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586    6.1414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Triacontafluoro-9,12-diiodoicosane

>  <INPUT>
DTXSID30895547

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895547

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Triacontafluoro-9,12-diiodoicosane

>  <CASRN>
25474-72-0

>  <INCHIKEY>
BSAGCCKVKXWQSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Triacontafluoro-9,12-diiodoicosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H10F30I2/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-5(51)1-2-6(52)4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C20H10F30I2

>  <AVERAGE_MASS>
1074.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1073.83929

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,12-Docosafluoro-9-iodododecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    0.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.3444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    2.4173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.4173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    3.8992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -1.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    3.9721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    3.9721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    5.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -1.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -1.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -2.7331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    5.5269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    5.5269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    7.0088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -4.1421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    7.0817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    7.0817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    8.5637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    8.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    8.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   10.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   10.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   10.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   11.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   11.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   11.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   13.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   14.7829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   13.3010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   13.3010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,12-Docosafluoro-9-iodododecane

>  <INPUT>
DTXSID10895323

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895323

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,12-Docosafluoro-9-iodododecane

>  <CASRN>
641617-25-6

>  <INCHIKEY>
KWEXQPFKOSBNKY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,12-Docosafluoro-9-iodododecane

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

>  <INCHI_STRING>
InChI=1/C12H3F22I/c13-3(14,11(29,30)31)1-2(35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)12(32,33)34/h2H,1H2

>  <MOLECULAR_FORMULA>
C12H3F22I

>  <AVERAGE_MASS>
692.025

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
691.89281

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluoro-9-iodotetradecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.7807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    2.3420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.4151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.4151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    3.9033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -1.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    3.9765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    3.9765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    5.4646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.7567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    5.5378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    5.5378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    7.0259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -2.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -4.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    7.0991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    7.0991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    8.5872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -4.0984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -4.0984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -5.5866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    8.6604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    8.6604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   10.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -7.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -5.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -5.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   10.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   10.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   11.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   11.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   11.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   13.2711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   14.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   13.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   13.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluoro-9-iodotetradecane

>  <INPUT>
DTXSID90895402

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895402

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluoro-9-iodotetradecane

>  <CASRN>
53638-13-4

>  <INCHIKEY>
UXTBTNPWSKVSDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluoro-9-iodotetradecane

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

>  <INCHI_STRING>
InChI=1/C14H3F26I/c15-3(16,5(19,20)11(31,32)13(35,36)37)1-2(41)4(17,18)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)12(33,34)14(38,39)40/h2H,1H2

>  <MOLECULAR_FORMULA>
C14H3F26I

>  <AVERAGE_MASS>
792.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
791.88643

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    7.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    7.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    9.2751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    9.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    9.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   10.8209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   10.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   10.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   12.3668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   12.4392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   12.4392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   13.9126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   14.6976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   16.2435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   16.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   16.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   17.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   17.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   17.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   19.3352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   19.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   19.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   20.8810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   22.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   20.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   20.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

>  <INPUT>
DTXSID30895345

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895345

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

>  <CASRN>
53638-09-8

>  <INCHIKEY>
CFRLBNSVJIEGSV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14H4F26/c15-3(16,1-2-4(17,18)6(21,22)11(31,32)13(35,36)37)5(19,20)7(23,24)8(25,26)9(27,28)10(29,30)12(33,34)14(38,39)40/h1-2H2

>  <MOLECULAR_FORMULA>
C14H4F26

>  <AVERAGE_MASS>
666.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
665.989782367

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluoro-9-iodohexadecane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.7830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    2.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    2.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    3.9150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    3.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    5.4810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -1.2724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.2724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -2.7650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    5.5544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    5.5544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    7.0470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -2.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -2.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -4.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    7.1204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    7.1204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    8.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -4.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -4.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    8.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    8.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   10.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -5.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -5.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -7.0225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   10.2524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   10.2524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   11.7450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -6.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -6.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -8.4417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   11.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   11.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   13.3110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -9.8609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -8.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -8.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   14.8770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   13.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   13.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluoro-9-iodohexadecane

>  <INPUT>
DTXSID70895445

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895445

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluoro-9-iodohexadecane

>  <CASRN>
53713-87-4

>  <INCHIKEY>
PYZYVYJSLXQWJG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluoro-9-iodohexadecane

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

>  <INCHI_STRING>
InChI=1/C16H3F30I/c17-3(18,5(21,22)7(25,26)11(33,34)13(37,38)15(41,42)43)1-2(47)4(19,20)6(23,24)8(27,28)9(29,30)10(31,32)12(35,36)14(39,40)16(44,45)46/h2H,1H2

>  <MOLECULAR_FORMULA>
C16H3F30I

>  <AVERAGE_MASS>
892.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
891.88004

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluoro-9-iodooctadecane
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.7970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.4401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    2.4401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    3.9360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    4.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    4.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    5.5055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -1.2630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.2630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -2.7589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    5.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    5.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    7.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.6853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -2.6853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -4.1812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    7.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    7.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    8.6445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -4.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -4.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -5.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    8.7181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    8.7181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   10.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -5.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -5.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -7.0260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   10.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   10.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   11.7835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -6.9524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -6.9524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -8.4483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   11.8571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   11.8571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   13.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -8.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -8.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -9.8707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   14.9225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   13.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   13.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -9.7971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -9.7971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107  -11.2930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842  -12.7154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883  -11.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802  -11.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluoro-9-iodooctadecane

>  <INPUT>
DTXSID70895501

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895501

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluoro-9-iodooctadecane

>  <CASRN>
53638-12-3

>  <INCHIKEY>
LMJIUSRWSARGTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluoro-9-iodooctadecane

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

>  <INCHI_STRING>
InChI=1/C18H3F34I/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2(53)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h2H,1H2

>  <MOLECULAR_FORMULA>
C18H3F34I

>  <AVERAGE_MASS>
992.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
991.87365

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadecane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    1.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    3.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    4.7105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    4.7105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    6.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    6.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    6.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    7.8026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    7.8026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    9.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    9.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    9.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   10.8221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   10.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   10.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   12.3681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   12.4406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   12.4406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   13.9142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   14.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   16.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   16.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   16.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   17.7913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   17.8638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   17.8638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   19.3373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   19.4098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   19.4098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   20.8833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   20.9558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   20.9558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   22.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   22.5018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   22.5018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   23.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   24.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   24.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   25.5214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   25.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   25.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   27.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   28.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   27.1399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   27.1399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadecane

>  <INPUT>
DTXSID10895464

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895464

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadecane

>  <CASRN>
181765-99-1

>  <INCHIKEY>
KKJPHRCNXGNPOP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H4F34/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2-4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h1-2H2

>  <MOLECULAR_FORMULA>
C18H4F34

>  <AVERAGE_MASS>
866.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
865.977007671

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tetratriacontafluoro-10,12-diiodohenicosane
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    2.3918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    2.3918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.6730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.6730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    3.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.9542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    0.2355   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -0.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    0.2479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    1.7597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    1.6234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -0.9790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522   -0.4709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    3.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.5329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7577    0.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -1.6978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278   -1.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    2.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    0.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1333    0.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090   -2.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7033   -1.9084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    1.7102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -0.8923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137   -0.3842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5089   -0.5329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9846   -3.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0789   -2.6272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.9914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -1.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -1.1029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8844   -1.2516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3725   -3.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4545   -3.3460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    0.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -2.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674   -1.8217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8301   -4.0647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2600   -1.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7357   -4.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6861   -0.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -3.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942   -2.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -1.1649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3887   -3.7673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -3.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6480   -3.9780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1275   -1.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6156   -4.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tetratriacontafluoro-10,12-diiodohenicosane

>  <INPUT>
DTXSID80895552

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895552

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tetratriacontafluoro-10,12-diiodohenicosane

>  <CASRN>
1254971-75-9

>  <INCHIKEY>
GOFZRUGTCVZCAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tetratriacontafluoro-10,12-diiodohenicosane

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

>  <INCHI_STRING>
InChI=1/C21H8F34I2/c22-6(23,8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)52)2-4(56)1-5(57)3-7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(53,54)55/h4-5H,1-3H2

>  <MOLECULAR_FORMULA>
C21H8F34I2

>  <AVERAGE_MASS>
1160.05

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1159.81725

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluoro-10,13-diiododocosane
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    2.3787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.3787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    3.0319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.9613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    2.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    2.3294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -0.2588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    0.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    4.0425   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    1.7501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595    1.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -0.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141   -0.4683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.5512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    0.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -1.6885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2822   -1.1832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    3.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    1.3311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0833    0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5673   -2.4033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502   -1.8980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    4.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    2.1322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    4.1534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4513   -0.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9477   -3.1181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0183   -2.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    5.5214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    2.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.9545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8194   -1.2448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3034   -3.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3863   -3.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    6.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    3.7344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073    5.7679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7543   -4.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1874   -1.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6715   -4.5478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062    7.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222    4.5478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    6.5690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    7.9371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8423    5.3489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    7.3701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5465    8.7382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0624    6.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5678    8.1713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7879    8.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7667    9.5393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2703    6.9511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluoro-10,13-diiododocosane

>  <INPUT>
DTXSID10895545

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895545

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluoro-10,13-diiododocosane

>  <CASRN>
460744-98-3

>  <INCHIKEY>
SELAZSIAMBJAMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluoro-10,13-diiododocosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H10F34I2/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)3-5(57)1-2-6(58)4-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C22H10F34I2

>  <AVERAGE_MASS>
1174.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1173.8329

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluorodocosane
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.8010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.4546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    1.6020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    2.4030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    1.1474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    3.7885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    3.2040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    1.9484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    4.5895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    4.0050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    2.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    5.3905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    4.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2048    3.5504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893    5.6070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712    4.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    6.9925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    6.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7268    5.1523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439    7.7935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005    7.2090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5561    6.5270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118    7.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0674    6.6461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3230    7.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5786    6.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8342    7.5770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5161    6.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0332    8.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0898    8.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7718    7.1224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2888    9.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3454    9.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0165    7.9234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5444   10.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6010    9.9800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2722    8.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8001   11.3655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8567   10.7810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5278    9.5253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0557   12.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1123   11.5820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7834   10.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3113   12.9675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3679   12.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0498   11.1273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5669   13.7685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6235   13.1839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8791   13.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3054   11.9283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8225   14.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluorodocosane

>  <INPUT>
DTXSID30895481

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895481

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluorodocosane

>  <CASRN>
959462-55-6

>  <INCHIKEY>
AYLKNFHWGYCSFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluorodocosane

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

>  <INCHI_STRING>
InChI=1S/C22H12F34/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)5-3-1-2-4-6-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h1-6H2

>  <MOLECULAR_FORMULA>
C22H12F34

>  <AVERAGE_MASS>
922.284

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
922.039607928

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluoro-10,15-diiodotetracosane
Actelion Java MolfileCreator 1.0

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.4228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -2.0664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -2.0664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -1.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -2.4617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.3839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -1.8745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -1.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.9824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -1.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    1.2873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -1.6825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413    0.0565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    2.6536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    2.1229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672   -3.1053   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2657   -0.8469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    3.4892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480    2.9585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321   -1.4905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    1.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    4.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789    3.7941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9884   -2.7214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4677   -0.1242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9984   -2.1342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    2.5633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    5.1604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    4.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548   -3.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8340   -0.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3647   -2.7778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    5.4766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6646    3.4102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    6.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7211   -4.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2004   -1.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7311   -3.4215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0874   -4.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5667   -2.0551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0974   -4.0651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4538   -5.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9330   -2.6988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4637   -4.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8201   -5.9396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2993   -3.3424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8301   -5.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1864   -6.5832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6657   -3.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1964   -5.9961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5627   -6.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5528   -7.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0320   -4.6297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluoro-10,15-diiodotetracosane

>  <INPUT>
DTXSID60895550

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895550

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluoro-10,15-diiodotetracosane

>  <CASRN>
959462-52-3

>  <INCHIKEY>
HVBADBGMDBTYFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluoro-10,15-diiodotetracosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24H14F34I2/c25-9(26,11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)5-7(59)3-1-2-4-8(60)6-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C24H14F34I2

>  <AVERAGE_MASS>
1202.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1201.8642

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotetradecane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.4234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.4657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -3.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -2.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -4.4084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -4.9314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -4.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -5.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -6.1642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -5.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -6.8865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -7.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -6.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -8.1193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -8.6299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235   -7.8205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -9.3522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -9.8628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -9.0533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178  -10.5850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476  -11.0956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6299  -10.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148  -11.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0571  -12.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4394  -11.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242  -13.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541  -13.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2363  -12.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212  -14.2836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6635  -14.7941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0458  -13.9847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307  -15.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4730  -16.0270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8552  -15.2175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2401  -16.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2824  -17.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5601  -18.4927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8764  -17.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotetradecane

>  <INPUT>
DTXSID50895342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895342

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotetradecane

>  <CASRN>
66577-33-1

>  <INCHIKEY>
VGKYUGZSJHXAMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14HF29/c15-1(16)2(17,18)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)43/h1H

>  <MOLECULAR_FORMULA>
C14HF29

>  <AVERAGE_MASS>
720.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
719.961516759

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotriacontane
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.9554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -1.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -2.0543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -3.3285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -4.0206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -1.3402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -3.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -4.7017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -2.0213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -4.1195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329   -5.3938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -2.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201   -4.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1072   -6.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -3.4054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944   -5.5036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814   -6.7779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754   -4.0975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687   -6.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557   -7.4590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607   -4.7786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7429   -6.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300   -8.1511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240   -5.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0172   -7.5689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2043   -8.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6983   -6.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2915   -8.2609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786   -9.5352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9726   -6.8548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5658   -8.9420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7529  -10.2163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2579   -7.5359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401   -9.6231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0272  -10.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5322   -8.2170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1144  -10.3042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -9.4913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6630  -10.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9373   -9.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2116  -10.0406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   -9.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7602   -9.9197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0345   -9.1068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3088   -9.7879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5831   -8.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8574   -9.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1317   -8.8542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4060   -9.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6803   -8.7223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9545   -9.4034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2288   -8.5905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotriacontane

>  <INPUT>
DTXSID90895482

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895482

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotriacontane

>  <CASRN>
1228093-93-3

>  <INCHIKEY>
RMPCIELYPPBFNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H33F29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)27(51,52)28(53,54)29(55,56)30(57,58)59/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C30H33F29

>  <AVERAGE_MASS>
944.548

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
944.21191779

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoro-15-iodopentadecane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    3.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    3.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    3.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    5.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    5.4952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    5.4952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    6.9686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    7.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    7.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    8.5145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    8.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    8.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   10.0604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   10.1329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   10.1329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   11.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   11.6788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   11.6788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   13.1522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   13.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   13.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   14.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   14.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   14.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   16.2440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   16.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   16.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   17.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   17.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   17.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   19.3358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   19.4083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   19.4083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   20.8817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   20.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   20.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   22.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   23.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   22.5001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   22.5001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoro-15-iodopentadecane

>  <INPUT>
DTXSID30895365

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895365

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoro-15-iodopentadecane

>  <CASRN>
146983-96-2

>  <INCHIKEY>
QCMDKROLEDJSMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoro-15-iodopentadecane

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

>  <INCHI_STRING>
InChI=1S/C15H4F27I/c16-3(17,1-2-43)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1-2H2

>  <MOLECULAR_FORMULA>
C15H4F27I

>  <AVERAGE_MASS>
824.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
823.89266

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorodocosane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    0.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    2.1918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    1.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.4088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    3.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    3.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    4.6006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    4.0146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    2.7560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    5.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    4.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246    3.5589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    6.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105    5.6205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832    4.3619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    7.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0692    6.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    5.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    7.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    7.2264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0005    5.9677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    8.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5865    8.0293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2592    6.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    9.4181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8451    8.8322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178    7.5736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0422   10.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038    9.6352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7765    8.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3008   11.0240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   10.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0351    9.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5595   11.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6210   11.2410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8797   10.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1383   11.3604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3970   10.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6556   11.4906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9143   10.8178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1729   11.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4316   10.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6902   11.7510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorodocosane

>  <INPUT>
DTXSID30895406

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895406

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorodocosane

>  <CASRN>
1309378-06-0

>  <INCHIKEY>
FPQVMLAHTLHXTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorodocosane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H19F27/c1-2-3-4-5-6-7-8-9-10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)21(45,46)22(47,48)49/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C22H19F27

>  <AVERAGE_MASS>
796.351

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
796.105561013

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoropentacosane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -2.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -2.0528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -3.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -0.6477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.7335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -4.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853   -1.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -3.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -4.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -2.0199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -4.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -5.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -2.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -4.7973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -6.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6056   -3.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874   -5.4779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750   -6.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -4.0728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608   -6.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484   -7.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   -4.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342   -6.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9219   -8.1236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -5.4450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0076   -7.5417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953   -8.8152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6883   -6.1366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811   -8.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4687   -9.4958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9617   -6.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5545   -8.9140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7421  -10.1874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2351   -7.5088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8279   -9.5946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1013   -8.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3748   -9.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6482   -8.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9216   -9.3311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1950   -8.5188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4685   -9.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7419   -8.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0153   -9.0676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2887   -8.2553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5621   -8.9359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8356   -8.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoropentacosane

>  <INPUT>
DTXSID90895447

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895447

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoropentacosane

>  <CASRN>
677324-22-0

>  <INCHIKEY>
MMAZMULOSQZKJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoropentacosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H25F27/c1-2-3-4-5-6-7-8-9-10-11-12-13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)24(48,49)25(50,51)52/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C25H25F27

>  <AVERAGE_MASS>
838.432

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
838.152511206

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorotridecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.8819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.6945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.2994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.5203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    0.0560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -1.9715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -3.1924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -0.6161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -2.6660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -3.8869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616   -1.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769   -3.3044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -4.5254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6058   -1.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323   -3.9541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9612   -2.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -5.1751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4877   -4.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3166   -3.2932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820   -5.8696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8431   -5.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6832   -3.9765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2046   -6.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1984   -5.9816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0274   -4.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5376   -7.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5538   -6.6649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3827   -5.3095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8593   -7.8859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9092   -7.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7381   -6.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2595   -8.5804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2646   -8.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0935   -6.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5701   -9.2300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6200   -8.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9754   -7.8411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6872  -10.0926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorotridecane

>  <INPUT>
DTXSID10616671

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10616671

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorotridecane

>  <CASRN>
423-66-5

>  <INCHIKEY>
SARRNFIJRWNPDT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorotridecane

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

>  <INCHI_STRING>
InChI=1S/C13HF27/c14-1(15)2(16,17)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)40/h1H

>  <MOLECULAR_FORMULA>
C13HF27

>  <AVERAGE_MASS>
670.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
669.964710433

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluoro-14,17-diiodotriacontane
Actelion Java MolfileCreator 1.0

 82 81  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    2.3790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.3790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    3.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.4437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    0.9614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    2.4652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    2.3297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468    0.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    4.0430   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    1.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480    1.6147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.9738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    2.5515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162    0.8998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -1.6887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832   -1.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    3.9197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    1.3312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    3.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0844    0.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683   -2.4036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6514   -1.8982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    4.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    2.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    4.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526   -0.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9488   -3.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0196   -2.6132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    5.5345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830    2.9460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884    4.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8332   -1.2449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3047   -3.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3878   -3.3281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    6.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033    3.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9087    5.7810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1890   -1.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6729   -4.5484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7561   -4.0430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1075    7.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6236    4.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    6.5822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5696   -2.6748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0535   -5.2633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1243   -4.7456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    7.9504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8439    5.3619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    7.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9255   -3.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4217   -5.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4925   -5.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5481    8.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0642    6.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5696    8.1846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2937   -4.0923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7899   -6.6808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8607   -6.1754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7684    9.5528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2722    6.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7899    8.9858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2289   -6.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6619   -4.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1458   -7.3957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9887   10.3540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5048    7.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0102    9.7870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2090   11.1552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    8.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2305   10.5882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4293   11.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331    9.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   11.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711   12.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6496   12.7576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1657   10.1691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluoro-14,17-diiodotriacontane

>  <INPUT>
DTXSID90895604

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895604

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluoro-14,17-diiodotriacontane

>  <CASRN>
114221-75-9

>  <INCHIKEY>
ORKJDGJQRJIXIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluoro-14,17-diiodotriacontane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C30H10F50I2/c31-7(32,9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)27(71,72)29(75,76)77)3-5(81)1-2-6(82)4-8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(69,70)28(73,74)30(78,79)80/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C30H10F50I2

>  <AVERAGE_MASS>
1574.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1573.80735

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluorotriacontane
Actelion Java MolfileCreator 1.0

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    2.4015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    1.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    3.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    3.2020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    1.9472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    4.5867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450    2.7477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    5.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    4.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    3.5482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    6.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    5.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4547    4.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    6.9883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388    6.4041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383    7.7888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2937    7.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    5.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    8.5893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5486    8.0051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2193    6.7503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7480    9.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034    8.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    7.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   10.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    9.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290    8.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578   10.9908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3131   10.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680    9.7251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8228   10.5256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0777    9.8549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3326   10.6555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5874    9.9848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8423   10.7853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5130    9.5304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0418   12.1699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0971   11.5858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7678   10.3309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2966   12.9705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3520   12.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0227   11.1314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5515   13.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6068   13.1868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2775   11.9320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8063   14.5715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8617   13.9873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5324   12.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0612   15.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1165   14.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7872   13.5330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3160   16.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3714   15.5883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0421   14.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5709   16.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6263   16.3889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2970   15.1340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8257   17.7735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.8811   17.1894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5626   15.9345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0806   18.5740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1360   17.9899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8067   16.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3355   19.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.3908   18.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0615   17.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5903   20.1751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6457   19.5909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9005   20.3914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.3164   18.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.8452   20.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluorotriacontane

>  <INPUT>
DTXSID30895542

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895542

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluorotriacontane

>  <CASRN>
114221-77-1

>  <INCHIKEY>
BWUCWZIHUKQYCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluorotriacontane

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

>  <INCHI_STRING>
InChI=1S/C30H12F50/c31-7(32,9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)27(71,72)29(75,76)77)5-3-1-2-4-6-8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(69,70)28(73,74)30(78,79)80/h1-6H2

>  <MOLECULAR_FORMULA>
C30H12F50

>  <AVERAGE_MASS>
1322.346

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1322.014058536

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluorodotriacontane
Actelion Java MolfileCreator 1.0

 82 81  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.8010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.4546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.1864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.6019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    0.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.9874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    2.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.1473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    3.7883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    3.2038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.9483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    4.5893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    4.0048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    2.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    5.3903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    4.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153    3.5502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    6.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    5.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    4.3512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    6.9922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445    6.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    5.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435    7.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000    7.2086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9711    5.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    8.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5556    8.0096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375    6.7541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546    9.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8112    8.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822    7.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0102   10.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0667    9.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7378    8.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658   10.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3223   10.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5778    9.7414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8334   10.5424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0890    9.8713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3445   10.6723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6001   10.0012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8557   10.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112   10.1203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3668   10.9212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0378    9.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5658   12.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6223   11.7222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2934   10.4666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8214   13.1076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8779   12.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5490   11.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0769   13.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1335   13.3241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8154   12.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3325   14.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3890   14.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0709   12.8695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5881   15.5105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6446   14.9260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3157   13.6705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8436   16.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9001   15.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5712   14.4714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0992   17.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1557   16.5279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8268   15.2724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3547   17.9134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4113   17.3289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0932   16.0733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.6103   18.7143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6668   18.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3379   16.8743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.8659   19.5153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.9224   18.9308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5935   17.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.1214   20.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.1779   19.7318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4335   20.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.8490   18.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.3770   21.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluorodotriacontane

>  <INPUT>
DTXSID80895537

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895537

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluorodotriacontane

>  <CASRN>
100550-09-2

>  <INCHIKEY>
QPOZZZHPGZIDCY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluorodotriacontane

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

>  <INCHI_STRING>
InChI=1S/C32H16F50/c33-9(34,11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)25(65,66)27(69,70)29(73,74)31(77,78)79)7-5-3-1-2-4-6-8-10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(63,64)26(67,68)28(71,72)30(75,76)32(80,81)82/h1-8H2

>  <MOLECULAR_FORMULA>
C32H16F50

>  <AVERAGE_MASS>
1350.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1350.045358665

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,34-Pentacontafluorotetratriacontane
Actelion Java MolfileCreator 1.0

 84 83  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    1.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    2.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.4053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.1485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    3.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    3.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    4.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.0088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    2.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    5.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408    4.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2126    3.5537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    6.1973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976    5.6123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694    4.3555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959    6.9991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0544    6.4140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    5.1572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    7.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    7.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    5.9590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5095    8.6026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680    8.0175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398    6.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663    9.4043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8248    8.8193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    7.5625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0231   10.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    9.6210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7534    8.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799   11.0079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3384   10.4228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5952    9.7511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8520   10.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1088    9.8702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3656   10.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6224   10.0002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8792   10.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1360   10.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3928   10.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6497   10.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9065   11.0620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5782    9.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1047   12.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1633   11.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8350   10.6070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3615   13.2506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4201   12.6655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0918   11.4087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6183   14.0523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6769   13.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3486   12.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8751   14.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9337   14.2690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6054   13.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1319   15.6559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1905   15.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8622   13.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3887   16.4576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4473   15.8725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1190   14.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.6455   17.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7041   16.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3758   15.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.9023   18.0611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.9609   17.4761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6326   16.2193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.1591   18.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2177   18.2778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8894   17.0210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.4159   19.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.4745   19.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1462   17.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.6727   20.4664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.7313   19.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9881   20.6831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.4030   18.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.9295   21.2681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,34-Pentacontafluorotetratriacontane

>  <INPUT>
DTXSID00895534

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895534

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,34-Pentacontafluorotetratriacontane

>  <CASRN>
100550-10-5

>  <INCHIKEY>
PFAVUDZZGGYFMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,34-Pentacontafluorotetratriacontane

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

>  <INCHI_STRING>
InChI=1S/C34H20F50/c35-11(36,13(39,40)15(43,44)17(47,48)19(51,52)21(55,56)23(59,60)25(63,64)27(67,68)29(71,72)31(75,76)33(79,80)81)9-7-5-3-1-2-4-6-8-10-12(37,38)14(41,42)16(45,46)18(49,50)20(53,54)22(57,58)24(61,62)26(65,66)28(69,70)30(73,74)32(77,78)34(82,83)84/h1-10H2

>  <MOLECULAR_FORMULA>
C34H20F50

>  <AVERAGE_MASS>
1378.454

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1378.076658794

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluoro-14,23-diiodohexatriacontane
Actelion Java MolfileCreator 1.0

 88 87  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    2.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    1.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    3.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    0.9523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.4612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -0.2721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    2.3251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.2474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    1.7438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.9770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.6202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383   -0.4700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    2.5477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -1.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.9028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -1.1873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    1.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937   -2.4117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1150    0.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6839   -1.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    2.6219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9789   -3.1290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4878   -0.5318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0567   -2.6219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210    1.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3517   -3.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8606   -1.2491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4295   -3.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    2.7085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7122   -4.5637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2334   -1.9665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8023   -4.0442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    4.2916   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.9912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0850   -5.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6062   -2.6714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1751   -4.7616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3942    2.7951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4578   -5.9860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9790   -3.3887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5479   -5.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0991    1.5707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    4.1679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6186    3.5990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8306   -6.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3518   -4.1061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9208   -6.1962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3359    2.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    4.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8430    4.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2936   -6.9135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2158   -7.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7247   -4.8234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5603    3.1661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391    5.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0674    5.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7847    3.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635    6.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2918    5.9860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0091    4.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4879    7.3588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162    6.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335    5.5655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7123    8.1627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7406    7.5937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4455    6.3694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9367    8.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9650    8.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6699    7.1732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1611    9.7705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1894    9.2015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8943    7.9771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855   10.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4138   10.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1311    8.7810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6099   11.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6382   10.7970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3555    9.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8343   12.1698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8626   11.6009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0870   12.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5799   10.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0587   12.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluoro-14,23-diiodohexatriacontane

>  <INPUT>
DTXSID80895618

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895618

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluoro-14,23-diiodohexatriacontane

>  <CASRN>
1980039-13-1

>  <INCHIKEY>
SEQYYJKDJLYILZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluoro-14,23-diiodohexatriacontane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C36H22F50I2/c37-13(38,15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)9-11(87)7-5-3-1-2-4-6-8-12(88)10-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h11-12H,1-10H2

>  <MOLECULAR_FORMULA>
C36H22F50I2

>  <AVERAGE_MASS>
1658.301

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1657.90125

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluorohexatriacontane
Actelion Java MolfileCreator 1.0

 86 85  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.8023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.4554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.6046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    2.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    2.4069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    1.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    3.7947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    3.2093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.9516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    4.5970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    4.0116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    2.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    5.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    4.8139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    3.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    6.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8038    5.6162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    4.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015    7.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0615    6.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    5.1608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    7.8063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192    7.2208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914    5.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168    8.6086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    8.0232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2490    6.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745    9.4109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8345    8.8255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067    7.5678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322   10.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0922    9.6278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    8.3701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2899   11.0156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499   10.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6076    9.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   10.5602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1229    9.8880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3806   10.6903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6383   10.0181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8960   10.8204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1537   10.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4114   10.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6690   10.2783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9267   11.0806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1844   10.4084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4421   11.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1143    9.9530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6398   12.5985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6998   12.0130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3720   10.7554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8975   13.4008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9575   12.8154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6297   11.5577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1551   14.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2151   13.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8873   12.3600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4128   15.0055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4728   14.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1450   13.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.6705   15.8078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7305   15.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4027   13.9646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.9282   16.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.9882   16.0246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6604   14.7669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.1859   17.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2459   16.8269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9181   15.5693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.4436   18.2147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.5036   17.6293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1758   16.3716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7012   19.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.7612   18.4316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4334   17.1739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.9589   19.8194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.0189   19.2339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6911   17.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.2166   20.6217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.2766   20.0362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5343   20.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.9488   18.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.4743   21.4240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluorohexatriacontane

>  <INPUT>
DTXSID80895557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895557

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluorohexatriacontane

>  <CASRN>
100550-11-6

>  <INCHIKEY>
HFOWLNFMBKJQLB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluorohexatriacontane

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

>  <INCHI_STRING>
InChI=1S/C36H24F50/c37-13(38,15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)11-9-7-5-3-1-2-4-6-8-10-12-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h1-12H2

>  <MOLECULAR_FORMULA>
C36H24F50

>  <AVERAGE_MASS>
1406.508

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1406.107958923

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacontafluorotetratetracontane
Actelion Java MolfileCreator 1.0

 94 93  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -0.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.6082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.9992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    2.4124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    3.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    3.2165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    4.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    4.0206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    2.7601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    5.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    4.8247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    3.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    6.2156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    5.6288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4973    4.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    7.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841    6.4330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    5.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800    7.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    7.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183    5.9766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    8.6280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    8.0412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2789    6.7807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010    9.4321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8656    8.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5394    7.5848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0615   10.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262    9.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7999    8.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   11.0404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3867   10.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6472    9.7798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077   10.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1682    9.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4287   10.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6892   10.0406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9497   10.8448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2103   10.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4708   10.9752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7313   10.3014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9918   11.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2523   10.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5128   11.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7733   10.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0338   11.3446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2944   10.6600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5549   11.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8154   10.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0759   11.5945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3364   10.9208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5969   11.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2706   10.4644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7928   13.1159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.8574   12.5291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5312   11.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.0533   13.9200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.1180   13.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7917   12.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.3138   14.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.3785   14.1373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0522   12.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.5743   15.5282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.6390   14.9414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3127   13.6809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.8349   16.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.8995   15.7455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5732   14.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.0954   17.1365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.1600   16.5497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8337   15.2892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.3559   17.9406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.4205   17.3538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0942   16.0933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.6164   18.7447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.6810   18.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3548   16.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.8769   19.5488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.9415   18.9620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6153   17.7015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.1374   20.3529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.2021   19.7661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8758   18.5056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.3979   21.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.4626   20.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7231   21.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   56.1363   19.3098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.6584   21.9612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  1  0  0  0  0
 91 94  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacontafluorotetratetracontane

>  <INPUT>
DTXSID70895581

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895581

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacontafluorotetratetracontane

>  <CASRN>
114221-78-2

>  <INCHIKEY>
VEGRVJJJOBLZDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacontafluorotetratetracontane

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

>  <INCHI_STRING>
InChI=1S/C44H40F50/c45-21(46,23(49,50)25(53,54)27(57,58)29(61,62)31(65,66)33(69,70)35(73,74)37(77,78)39(81,82)41(85,86)43(89,90)91)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(47,48)24(51,52)26(55,56)28(59,60)30(63,64)32(67,68)34(71,72)36(75,76)38(79,80)40(83,84)42(87,88)44(92,93)94/h1-20H2

>  <MOLECULAR_FORMULA>
C44H40F50

>  <AVERAGE_MASS>
1518.724

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1518.233159438

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluoro-14,33-diiodohexatetracontane
Actelion Java MolfileCreator 1.0

 98 97  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    2.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    0.4595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    3.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.9687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -0.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    2.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.2608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    1.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -0.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471   -1.6891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7747    0.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3460   -1.1674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    1.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -2.3970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1533    0.2111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    2.6951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -3.1173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -0.5092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1032   -2.6081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    1.9871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952   -3.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9104   -1.2295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4817   -3.3285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914    2.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7614   -4.5580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2890   -1.9499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8603   -4.0488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    2.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1400   -5.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6552   -2.6702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2389   -4.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505    2.8814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5186   -5.9987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0462   -3.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6175   -5.4895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6800    2.1734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8971   -6.7190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4248   -4.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9961   -6.1974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9096    2.9807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3746   -6.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2757   -7.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8033   -4.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1391    2.2728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3687    3.0801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5982    2.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    3.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0573    2.4715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2868    3.2788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2123    4.8685   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   24.5164    2.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7459    3.3781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4538    2.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9387    4.7567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9755    4.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6958    2.9559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1682    5.5640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2050    4.9927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9254    3.7632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.3977    6.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.4346    5.8000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1549    4.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6273    7.1786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6641    6.6073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3844    5.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.8568    7.9858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8937    7.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6140    6.1850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0864    8.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1232    8.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8435    6.9923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3159    9.6004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3527    9.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0731    7.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.5455   10.4077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5823    9.8364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3026    8.6068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7750   11.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.8118   10.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5322    9.4141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.9921   12.0222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.0414   11.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7617   10.2214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.2341   12.8295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.2709   12.2582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5005   13.0655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.9788   11.0286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.4636   13.6368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 89 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
 92 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  1  0  0  0  0
 95 98  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluoro-14,33-diiodohexatetracontane

>  <INPUT>
DTXSID60895636

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895636

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluoro-14,33-diiodohexatetracontane

>  <CASRN>
114221-76-0

>  <INCHIKEY>
UHNUYVNSKZRHTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluoro-14,33-diiodohexatetracontane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C46H42F50I2/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)19-21(97)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(98)20-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h21-22H,1-20H2

>  <MOLECULAR_FORMULA>
C46H42F50I2

>  <AVERAGE_MASS>
1798.571

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1798.05775

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluorohexatetracontane
Actelion Java MolfileCreator 1.0

 96 95  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.4566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.6089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    3.0004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    2.4134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    1.1523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    3.8049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    3.2178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    1.9568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    4.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    4.0223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.7613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    5.4138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663    4.8268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    3.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    5.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5013    4.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    7.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884    6.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624    5.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2839    7.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494    7.2401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0234    5.9791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    8.6316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6104    8.0446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    6.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060    9.4361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8715    8.8491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    7.5880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670   10.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1325    9.6535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065    8.3925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3281   11.0450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3936   10.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6546    9.7840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9157   10.5884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1767    9.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4378   10.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6988   10.0340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9599   10.8385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2209   10.1536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4819   10.9580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7430   10.2840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0040   11.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2651   10.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5261   11.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7872   10.5341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0482   11.3385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3093   10.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5703   11.4690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8313   10.7841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0924   11.5886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3534   10.9146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6145   11.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8755   11.0450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1366   11.8495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8106   10.5884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.3321   13.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.3976   12.6539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0716   11.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.5932   14.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.6587   13.4584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3327   12.1973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.8542   14.8499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.9197   14.2629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5937   13.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.1152   15.6544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.1807   15.0673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8548   13.8063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.3763   16.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.4418   15.8718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1158   14.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.6373   17.2633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.7028   16.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3768   15.4152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.8984   18.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.9639   17.4807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6379   16.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.1594   18.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.2249   18.2852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8989   17.0241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.4205   19.6766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.4860   19.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1600   17.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.6815   20.4811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   56.7470   19.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.4319   18.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.9426   21.2856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   58.0081   20.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2691   21.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   58.6929   19.4375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   57.2036   22.0900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  1  0  0  0  0
 93 96  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluorohexatetracontane

>  <INPUT>
DTXSID30895582

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895582

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluorohexatetracontane

>  <CASRN>
114221-79-3

>  <INCHIKEY>
UJOWZAIRTQOZQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluorohexatetracontane

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

>  <INCHI_STRING>
InChI=1S/C46H44F50/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h1-22H2

>  <MOLECULAR_FORMULA>
C46H44F50

>  <AVERAGE_MASS>
1546.778

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1546.264459567

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-13-octacosene
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -2.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -3.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -2.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -4.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -3.4102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -4.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -2.0021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -4.0922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -5.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   -2.6841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325   -4.7852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -6.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -3.3772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -5.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945   -6.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -4.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846   -6.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -7.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1666   -4.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7606   -6.8313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466   -8.1074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -5.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -7.5134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227   -8.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   -6.1053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3128   -8.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4987   -9.4715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -6.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   -8.8774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649   -8.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1410   -8.7454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4170   -7.9314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6931   -8.6134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9692   -7.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452   -8.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5213   -7.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7974   -8.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734   -7.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3495   -8.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6255   -7.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9016   -8.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1777   -7.2824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4537   -7.9644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7298   -7.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  3  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-13-octacosene

>  <INPUT>
DTXSID70895602

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895602

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-13-octacosene

>  <CASRN>
1151525-71-1

>  <INCHIKEY>
LBVDHZOJOFOXJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacos-13-ene

>  <SMILES>
CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3

>  <MOLECULAR_FORMULA>
C28H31F25

>  <AVERAGE_MASS>
842.516

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
842.202655073

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-14-iodoicosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -2.0647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -2.0647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -2.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.3836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -1.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    0.9816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    0.4513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -1.0380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    1.8165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    1.2862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -1.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    0.0564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    2.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2589   -0.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9543    0.8913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    3.4863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.9561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067    1.7262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    4.3213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    3.7910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252    2.5612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    5.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006    4.6372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550    3.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544    6.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2304    5.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961    4.2423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842    6.8373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602    6.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1597    5.0885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    7.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6900    7.1532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3331    5.9234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438    8.5184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9198    7.9881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1496    8.8343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5630    6.7583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0736    9.3533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-14-iodoicosane

>  <INPUT>
DTXSID30895446

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895446

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

>  <CASRN>
93454-69-4

>  <INCHIKEY>
KXNZHYYOSMZKIM-UHFFFAOYSA-N

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

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H16F25I/c1-2-3-4-5-6-8(46)7-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C20H16F25I

>  <AVERAGE_MASS>
858.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
857.98975

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodocosane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -2.6456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.0329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -2.0528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -3.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -0.6477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936   -2.7444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -4.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -1.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -3.4250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -4.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -2.0199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -4.1166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -5.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -2.7115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139   -4.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015   -6.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945   -3.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1873   -5.4779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -6.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679   -4.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4607   -6.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -7.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413   -4.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -6.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218   -8.1235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147   -5.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075   -7.5307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952   -8.8041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6881   -6.1255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2809   -8.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4686   -9.4847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615   -6.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543   -8.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8277   -8.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1012   -8.7602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3746   -7.9478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6480   -8.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9214   -7.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1948   -8.5077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4682   -7.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7416   -8.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0150   -7.5636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodocosane

>  <INPUT>
DTXSID70895384

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895384

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodocosane

>  <CASRN>
93454-72-9

>  <INCHIKEY>
YRBYBKZFEDWCDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodocosane

>  <SMILES>
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H21F25/c1-2-3-4-5-6-7-8-9-10-11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)19(39,40)20(41,42)21(43,44)22(45,46)47/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C22H21F25

>  <AVERAGE_MASS>
760.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
760.124404751

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorododecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.9414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.6552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -3.1735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -3.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -2.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -4.4179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -4.9282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -4.1193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -5.6500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -6.1602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -5.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -6.8820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -7.3923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -6.5834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -8.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -8.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -7.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -9.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -9.8564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527   -9.0475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393  -10.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803  -11.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617  -10.2795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482  -11.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0892  -12.3205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4706  -11.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572  -13.0298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8981  -13.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2795  -12.7436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6661  -14.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7070  -14.7846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9852  -16.0166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3000  -14.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorododecane

>  <INPUT>
DTXSID10895267

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895267

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorododecane

>  <CASRN>
66563-68-6

>  <INCHIKEY>
PLYVHXBRPARTON-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12HF25/c13-1(14)2(15,16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)37/h1H

>  <MOLECULAR_FORMULA>
C12HF25

>  <AVERAGE_MASS>
620.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
619.967904107

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodotriacontane
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -1.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -2.0570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -3.3331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -2.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -4.0151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -3.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -4.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -2.0240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561   -4.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -5.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3491   -2.7060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.7961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -6.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6252   -3.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -5.4891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -6.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902   -4.0811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4842   -6.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -7.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662   -4.7631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602   -6.8641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9462   -8.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4422   -5.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -7.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2222   -8.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182   -6.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3122   -8.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982   -9.5041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053   -6.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5883   -8.9211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8643   -8.1071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1403   -8.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4163   -7.9861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6923   -8.6791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9684   -7.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2444   -8.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5204   -7.7441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7964   -8.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0724   -7.6231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3485   -8.3161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6245   -7.5021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9005   -8.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1765   -7.3811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4525   -8.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7286   -7.2601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0046   -7.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2806   -7.1391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5566   -7.8321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8326   -7.0181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodotriacontane

>  <INPUT>
DTXSID00895453

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895453

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodotriacontane

>  <CASRN>
89109-72-8

>  <INCHIKEY>
PVFJLWHOPPXJMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorodotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C32H41F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)29(49,50)30(51,52)31(53,54)32(55,56)57/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C32H41F25

>  <AVERAGE_MASS>
900.64

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
900.280905395

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohenicosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -0.4558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.1922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    1.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    2.9953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    1.1504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    3.7984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    3.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    1.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    4.6015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    4.0155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    5.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    4.8186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    3.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    6.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8124    5.6217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852    4.3628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    7.0108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    6.4248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550    5.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682    7.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302    7.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0030    5.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271    8.6170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891    8.0310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    6.7721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7860    9.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8480    8.8341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209    7.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0449   10.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1069    9.6372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7906    8.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3038   11.0263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658   10.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6247    9.7674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8836   10.5705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1425    9.8976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4014   10.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6603   10.0279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9193   10.8310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1782   10.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4371   10.9503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohenicosane

>  <INPUT>
DTXSID60895398

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895398

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohenicosane

>  <CASRN>
677324-30-0

>  <INCHIKEY>
RQMJRNGTYOKIPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohenicosane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H19F25/c1-2-3-4-5-6-7-8-9-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C21H19F25

>  <AVERAGE_MASS>
746.343

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
746.108754687

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohentriacontane
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    3.0098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.1559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    3.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    1.9629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    4.6237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    4.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    2.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    5.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.8418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    3.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    6.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.6488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310    4.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479    7.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199    6.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7960    5.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129    7.8516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3849    7.2628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    5.9978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779    8.6586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    8.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3260    6.8048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8429    9.4656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9149    8.8767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6019    7.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1079   10.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1799    9.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8669    8.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3729   11.0795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4448   10.4907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7098    9.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9748   10.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2398    9.9454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5048   10.7524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7698   10.0763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0348   10.8833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2998   10.1962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5647   11.0032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8297   10.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0947   11.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3597   10.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6247   11.2649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8897   10.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1547   11.3849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4197   10.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6846   11.5158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9496   10.8396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2146   11.6466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohentriacontane

>  <INPUT>
DTXSID60895459

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895459

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohentriacontane

>  <CASRN>
264229-79-0

>  <INCHIKEY>
UWHCDIVGZGOVSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohentriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C31H39F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)28(48,49)29(50,51)30(52,53)31(54,55)56/h2-19H2,1H3

>  <MOLECULAR_FORMULA>
C31H39F25

>  <AVERAGE_MASS>
886.613

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
886.265255331

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroheptacosane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    2.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    1.6111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    3.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.4166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    3.2222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    1.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    4.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    4.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    2.7650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    5.4211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    4.8333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    3.5705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    6.2267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    5.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    4.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    7.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020    6.4444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7878    5.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965    7.8378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    7.2499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    5.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5592    8.6433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275    8.0555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024    6.7927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220    9.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903    8.8610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5652    7.5983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0847   10.2544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1530    9.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8279    8.4038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3475   11.0599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4158   10.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6785    9.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9413   10.5919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2040    9.9169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4668   10.7225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7295   10.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9923   10.8531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2550   10.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5178   10.9837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7805   10.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0433   11.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3060   10.4286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5688   11.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8315   10.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0943   11.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroheptacosane

>  <INPUT>
DTXSID60895439

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895439

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroheptacosane

>  <CASRN>
116177-48-1

>  <INCHIKEY>
COFYVQNPCJQXFJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroheptacosane

>  <SMILES>
CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)24(44,45)25(46,47)26(48,49)27(50,51)52/h2-15H2,1H3

>  <MOLECULAR_FORMULA>
C27H31F25

>  <AVERAGE_MASS>
830.505

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
830.202655073

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexacosane
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.6816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -2.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -2.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -3.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.6376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -2.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -4.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -3.4189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -4.6941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577   -2.0118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -4.1005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378   -5.3757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329   -2.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -4.7821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -6.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191   -3.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018   -5.4637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883   -6.7389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834   -4.0565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -6.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -7.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -4.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522   -6.8378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9387   -8.1131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448   -5.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0274   -7.5194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2139   -8.7946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7090   -6.1123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3027   -8.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892   -9.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9842   -6.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5779   -8.8826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8531   -8.0691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1283   -8.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4036   -7.9372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6788   -8.6187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9540   -7.8052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2292   -8.4868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5044   -7.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7797   -8.3549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0549   -7.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3301   -8.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6053   -7.4205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8806   -8.1021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1558   -7.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexacosane

>  <INPUT>
DTXSID40895432

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895432

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexacosane

>  <CASRN>
93454-73-0

>  <INCHIKEY>
OUASUHCMZXPMCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexacosane

>  <SMILES>
CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H29F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)51/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C26H29F25

>  <AVERAGE_MASS>
816.478

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
816.187005009

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexadecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.3380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.1216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    2.6761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    3.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.9890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    4.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    4.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    3.3149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    5.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    6.1357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    4.6650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    6.6902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    7.4737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    6.0031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    8.0282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    8.8117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    7.3411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847    9.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   10.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228    8.6791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683   10.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   11.4878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063   10.0051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518   12.0423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   12.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   11.3432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   13.3803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6420   14.1639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1734   12.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6068   14.7184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134   15.5019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9448   14.0313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3903   16.0564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1970   16.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7284   15.3573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1739   17.3944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7168   17.4668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5004   18.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0433   18.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexadecane

>  <INPUT>
DTXSID80895330

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895330

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexadecane

>  <CASRN>
89109-69-3

>  <INCHIKEY>
ADCGKSAFZSUUER-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorohexadecane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H9F25/c1-2-3-4-5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)41/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C16H9F25

>  <AVERAGE_MASS>
676.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
676.030504365

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroicosane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.6799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.7237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.3598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.6318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -2.0397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -3.3117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -2.7305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -4.0026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -1.3269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -3.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -4.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -2.0068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323   -4.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -5.3623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -2.6866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -4.7811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -6.0532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -3.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -5.4720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3649   -6.7440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562   -4.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484   -6.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369   -7.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283   -4.7482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7204   -6.8318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090   -8.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -5.4281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9925   -7.5116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1810   -8.7837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6833   -6.1080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645   -8.2025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4531   -9.4745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444   -6.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5366   -8.8933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8086   -8.0819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   -8.7727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3527   -7.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6247   -8.6521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8968   -7.8406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1688   -8.5315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4409   -7.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroicosane

>  <INPUT>
DTXSID10895383

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895383

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroicosane

>  <CASRN>
90499-31-3

>  <INCHIKEY>
QELQLGDYULEYAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroicosane

>  <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H17F25/c1-2-3-4-5-6-7-8-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h2-8H2,1H3

>  <MOLECULAR_FORMULA>
C20H17F25

>  <AVERAGE_MASS>
732.316

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
732.093104622

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorononacosane
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.8062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.4576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    2.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.6124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    3.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    2.4186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.1548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    3.8132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.2248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    1.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    4.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    4.0310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    2.7673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    5.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    4.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    3.5735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    6.2318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465    5.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5220    4.3797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    7.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1103    6.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967    5.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    7.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741    7.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    5.9921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679    8.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6379    8.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.7983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8317    9.4566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017    8.8683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771    7.6045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0954   10.2628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1654    9.6745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8409    8.4107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3592   11.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4292   10.4807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6930    9.8052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9568   10.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2206    9.9251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4844   10.7313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7482   10.0558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0120   10.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2757   10.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5395   10.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8033   10.3064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0671   11.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3309   10.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5947   11.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8585   10.5570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1222   11.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3860   10.6768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6498   11.4830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorononacosane

>  <INPUT>
DTXSID50895448

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895448

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorononacosane

>  <CASRN>
677324-32-2

>  <INCHIKEY>
AIHVYRVVEYXPSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorononacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C29H35F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)26(46,47)27(48,49)28(50,51)29(52,53)54/h2-17H2,1H3

>  <MOLECULAR_FORMULA>
C29H35F25

>  <AVERAGE_MASS>
858.559

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
858.233955202

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacosane
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -2.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -3.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -2.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -4.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -3.4102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -4.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -2.0021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -4.0922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -5.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   -2.6841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325   -4.7852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -6.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -3.3772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -5.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945   -6.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -4.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846   -6.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -7.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1666   -4.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7606   -6.8313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466   -8.1074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -5.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -7.5134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227   -8.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   -6.1053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3128   -8.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4987   -9.4715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -6.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   -8.8774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649   -8.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1410   -8.7454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4170   -7.9314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6931   -8.6134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9692   -7.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452   -8.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5213   -7.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7974   -8.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734   -7.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3495   -8.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6255   -7.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9016   -8.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1777   -7.2824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4537   -7.9644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7298   -7.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacosane

>  <INPUT>
DTXSID00895433

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895433

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacosane

>  <CASRN>
93454-74-1

>  <INCHIKEY>
CZCMNCOQMXNFTL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H33F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C28H33F25

>  <AVERAGE_MASS>
844.532

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
844.218305138

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctadecane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    2.1196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    2.6736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    4.0104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    4.7932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    3.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    5.3472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    6.1180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    4.6487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    6.6840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    7.4668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    5.9975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    8.0208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    8.8036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    7.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    9.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   10.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    8.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384   10.6944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   11.4772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752   10.0079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212   12.0312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   12.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580   11.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040   13.3680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117   14.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1408   12.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5748   14.7048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825   15.4876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9116   14.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   16.0416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1653   16.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6944   15.3551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1283   17.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6699   17.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4527   18.7874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9942   18.8597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7770   20.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3185   20.2687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctadecane

>  <INPUT>
DTXSID20895354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895354

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctadecane

>  <CASRN>
89109-70-6

>  <INCHIKEY>
JJGNXYKBILNAHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctadecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H13F25/c1-2-3-4-5-6-7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)43/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C18H13F25

>  <AVERAGE_MASS>
704.262

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
704.061804494

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoropentacosane
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.1970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    3.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    2.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    3.8066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    3.2193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.9577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    4.6115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    4.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    2.7625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    5.4163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    4.8290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441    3.5674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    6.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    5.6338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166    4.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    7.0260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930    6.4387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    5.1770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    7.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3547    7.2435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0290    5.9819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5498    8.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6163    8.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906    6.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8115    9.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    8.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523    7.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0731   10.2453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1396    9.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8248    8.3964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347   11.0501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012   10.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6628    9.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9245   10.5933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1861    9.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4477   10.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093   10.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9710   10.8544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2326   10.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4942   10.9849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7559   10.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0175   11.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2791   10.4411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5408   11.2459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoropentacosane

>  <INPUT>
DTXSID80895436

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895436

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoropentacosane

>  <CASRN>
116177-47-0

>  <INCHIKEY>
GZEBVBMBNYOLPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoropentacosane

>  <SMILES>
CCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H27F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)22(42,43)23(44,45)24(46,47)25(48,49)50/h2-13H2,1H3

>  <MOLECULAR_FORMULA>
C25H27F25

>  <AVERAGE_MASS>
802.451

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
802.171354944

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetracosane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.6804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.7243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.6339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -2.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -3.3253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -0.6475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -2.7327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -4.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.3279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653   -3.4241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -4.6972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.0193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -4.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262   -5.3886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298   -2.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -4.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -6.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -3.3912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845   -5.4873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3724   -6.7604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759   -4.0826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   -6.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -7.4518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1490   -4.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   -6.8701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9185   -8.1432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4220   -5.4654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037   -7.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1916   -8.8346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6951   -6.1568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2767   -8.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4646   -9.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9682   -6.8482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5498   -8.9444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8229   -8.1322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0959   -8.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3690   -8.0115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6421   -8.6919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9151   -7.8798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1882   -8.5712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612   -7.7591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7343   -8.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0074   -7.6384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2804   -8.3188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5535   -7.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetracosane

>  <INPUT>
DTXSID30895380

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895380

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetracosane

>  <CASRN>
89109-71-7

>  <INCHIKEY>
CNQSTXRQMOWWFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H25F25/c1-2-3-4-5-6-7-8-9-10-11-12-13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)49/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C24H25F25

>  <AVERAGE_MASS>
788.424

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
788.15570488

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetradecane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.3403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.1252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.6520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    2.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    3.4655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.9803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    4.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    4.7937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    3.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    5.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    6.1460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797    4.6729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    6.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    7.4863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    6.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    8.0418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    8.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    7.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    9.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   10.1669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    8.6817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789   10.7224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   11.5072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192   10.0220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637   12.0627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   12.8475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040   11.3623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8486   13.4030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   14.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   12.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   14.7433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   15.5281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617   14.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   16.0836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2108   16.8684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7465   15.3832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1911   17.4239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7367   17.4963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetradecane

>  <INPUT>
DTXSID30895289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895289

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetradecane

>  <CASRN>
89109-68-2

>  <INCHIKEY>
NMZHRKYJNDJFQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotetradecane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H5F25/c1-2-3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h2H2,1H3

>  <MOLECULAR_FORMULA>
C14H5F25

>  <AVERAGE_MASS>
648.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
647.999204236

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotriacontane
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -2.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -2.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -3.3221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -2.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -4.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862   -1.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -3.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -4.6972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -2.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563   -4.1142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -5.3902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -2.7061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -4.7962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -6.0722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -3.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084   -5.4782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944   -6.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   -4.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844   -6.1602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -7.4363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1665   -4.7522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7605   -6.8533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464   -8.1293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4535   -5.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365   -7.5353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -8.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7295   -6.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3126   -8.2283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4985   -9.5044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0056   -6.8203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5886   -8.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8647   -8.0963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1407   -8.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4168   -7.9753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6928   -8.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9689   -7.8433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2449   -8.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5210   -7.7223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7970   -8.4043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0730   -7.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3491   -8.2723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6251   -7.4583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9012   -8.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1772   -7.3373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4533   -8.0193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7293   -7.2053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0054   -7.8873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2814   -7.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotriacontane

>  <INPUT>
DTXSID60895454

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895454

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotriacontane

>  <CASRN>
93454-75-2

>  <INCHIKEY>
ZQTOGMUPCQLFRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H37F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)27(47,48)28(49,50)29(51,52)30(53,54)55/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C30H37F25

>  <AVERAGE_MASS>
872.586

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
872.249605266

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotricosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    1.6075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    2.9978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    2.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    3.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    3.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    4.6054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    4.0188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    2.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    5.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    4.8226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332    3.5626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    6.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197    5.6264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    4.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    7.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797    6.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639    5.1702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    7.8204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3396    7.2339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    5.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359    8.6242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5996    8.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2839    6.7777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958    9.4280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595    8.8414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5438    7.5815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0558   10.2317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1195    9.6452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7929    8.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3157   11.0355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3794   10.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6394    9.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8994   10.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1593    9.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4193   10.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6792   10.0254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9392   10.8291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1991   10.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4591   10.9595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7191   10.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9790   11.0898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotricosane

>  <INPUT>
DTXSID20895399

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895399

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotricosane

>  <CASRN>
677324-31-1

>  <INCHIKEY>
RTCMPAJWKUGKPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorotricosane

>  <SMILES>
CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H23F25/c1-2-3-4-5-6-7-8-9-10-11-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h2-11H2,1H3

>  <MOLECULAR_FORMULA>
C23H23F25

>  <AVERAGE_MASS>
774.397

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
774.140054816

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-13-iodotridecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.3190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    3.8649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    3.9374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    3.9374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    5.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    5.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    5.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    6.9569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    7.0294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    7.0294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    8.5029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    8.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    8.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   10.0488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   10.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   10.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   11.5948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   11.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   11.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   13.1408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   13.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   13.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   14.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   14.7592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   14.7592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   16.2327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   16.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   16.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   17.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   17.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   17.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   19.3247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   20.8707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   19.3972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   19.3972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-13-iodotridecane

>  <INPUT>
DTXSID80895299

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895299

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-13-iodotridecane

>  <CASRN>
57216-88-3

>  <INCHIKEY>
ROBJGVIBSNEVQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-13-iodotridecane

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

>  <INCHI_STRING>
InChI=1S/C13H4F23I/c14-3(15,1-2-37)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h1-2H2

>  <MOLECULAR_FORMULA>
C13H4F23I

>  <AVERAGE_MASS>
724.043

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
723.89904

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoroheptacosane
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.9588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    0.7263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.0468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -3.3233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -2.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -4.0056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -1.3205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -3.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -4.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -2.0028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -4.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -5.3701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523   -2.6851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355   -4.7869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -6.0634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178   -3.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121   -5.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3977   -6.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8943   -4.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886   -6.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -7.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   -4.7429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7651   -6.8337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9507   -8.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473   -5.4252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0416   -7.5160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2272   -8.7925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   -6.1074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3181   -8.1983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5946   -7.3839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8711   -8.0662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476   -7.2519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4241   -7.9341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7006   -7.1198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9771   -7.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2536   -6.9878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5301   -7.6700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8066   -6.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0831   -7.5380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3596   -6.7237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6362   -7.4059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9127   -6.5916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1892   -7.2739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4657   -6.4596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoroheptacosane

>  <INPUT>
DTXSID50895428

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895428

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoroheptacosane

>  <CASRN>
1980054-34-9

>  <INCHIKEY>
MOUKMEQUQYGSIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoroheptacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H33F23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)26(46,47)27(48,49)50/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C27H33F23

>  <AVERAGE_MASS>
794.524

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
794.221498812

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluorotricosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.9557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.3734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -2.6478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    0.0330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -2.0655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -3.3400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -2.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -4.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -1.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -3.4279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -4.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -2.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469   -4.1201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -5.3946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390   -2.7138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -4.8013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083   -6.0757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -3.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958   -5.4824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -6.7569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770   -4.0761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703   -6.1636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6573   -7.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1625   -4.7573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7448   -6.8448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9317   -8.1193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4369   -5.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192   -7.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062   -8.8005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7004   -6.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2937   -8.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5682   -7.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8427   -8.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1172   -7.2733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3916   -7.9655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6661   -7.1525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406   -7.8336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2151   -7.0206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4895   -7.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7640   -6.8888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0385   -7.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3130   -6.7569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluorotricosane

>  <INPUT>
DTXSID80895375

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895375

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluorotricosane

>  <CASRN>
677324-21-9

>  <INCHIKEY>
ZGZDVAOEZGHLSU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluorotricosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H25F23/c1-2-3-4-5-6-7-8-9-10-11-12-13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)22(42,43)23(44,45)46/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C23H25F23

>  <AVERAGE_MASS>
738.416

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
738.158898554

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluoro-12,15-diiodohexacosane
Actelion Java MolfileCreator 1.0

 70 69  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.7143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.1429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.6626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -2.8573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.7365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.7365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    3.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -4.2859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    3.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    3.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    4.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -5.0002   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -5.0002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    4.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    6.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -6.4288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    6.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    6.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    7.9683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -6.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -6.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -7.8575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    8.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    8.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    9.5447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -7.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -7.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -9.2861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    9.6186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    9.6186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   11.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -9.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -9.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582  -10.7147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   11.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   11.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   12.6976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296  -10.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346  -10.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321  -12.1433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   12.7714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   12.7714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   14.2740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035  -12.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085  -12.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060  -13.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   14.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   14.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   15.8504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774  -13.4981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824  -13.4981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799  -15.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   17.4268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   15.9243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   15.9243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513  -14.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563  -14.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538  -16.4292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252  -16.3553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302  -16.3553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277  -17.8579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991  -17.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041  -17.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016  -19.2865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755  -20.7151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729  -19.2126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780  -19.2126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluoro-12,15-diiodohexacosane

>  <INPUT>
DTXSID60895590

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895590

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluoro-12,15-diiodohexacosane

>  <CASRN>
1980086-18-7

>  <INCHIKEY>
LSSMOSYTCGGJLI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluoro-12,15-diiodohexacosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C26H10F42I2/c27-7(28,9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)19(51,52)21(55,56)23(59,60)25(63,64)65)3-5(69)1-2-6(70)4-8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(49,50)20(53,54)22(57,58)24(61,62)26(66,67)68/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C26H10F42I2

>  <AVERAGE_MASS>
1374.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1373.82012

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluorohexacosane
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    1.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.0940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    3.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    3.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    4.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    4.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    4.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    6.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    6.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    6.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    7.7350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    7.8075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    7.8075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    9.2820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    9.3545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    9.3545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   10.8289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   10.9015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   10.9015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   12.3759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   12.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   12.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   13.9229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   13.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   13.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   15.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   15.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   15.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   17.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   17.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   19.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   20.1230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   21.6700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   22.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   23.9905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   24.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   24.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   25.5375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   25.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   25.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   27.0845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   27.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   27.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   28.6315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   28.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   28.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   30.1784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   30.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   30.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   31.7254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   31.7980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   31.7980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   33.2724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   33.3449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   33.3449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   34.8194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   34.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   34.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   36.3664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   36.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   36.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   37.9134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   39.4604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   37.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   37.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluorohexacosane

>  <INPUT>
DTXSID50895509

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895509

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluorohexacosane

>  <CASRN>
391894-95-4

>  <INCHIKEY>
KNZBXTXREIVSMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-Dotetracontafluorohexacosane

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

>  <INCHI_STRING>
InChI=1S/C26H12F42/c27-7(28,9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)19(51,52)21(55,56)23(59,60)25(63,64)65)5-3-1-2-4-6-8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(49,50)20(53,54)22(57,58)24(61,62)26(66,67)68/h1-6H2

>  <MOLECULAR_FORMULA>
C26H12F42

>  <AVERAGE_MASS>
1122.315

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1122.026833232

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-Dotetracontafluoro-12,16-diiodoheptacosane
Actelion Java MolfileCreator 1.0

 71 70  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.7059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -2.1178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -2.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.6309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -4.0286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -1.4727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -3.5296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    2.4221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -4.7346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -2.1786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -4.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    3.9800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -5.4283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -4.9293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    4.7711   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    4.7711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -6.1342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -3.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231   -5.6352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    6.3290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -6.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -4.2842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -6.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    6.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    6.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    7.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681   -7.5461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -4.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250   -7.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    7.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    9.4448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313   -8.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1040   -5.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6760   -7.7408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    9.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    9.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   11.0027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9823   -8.9458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4672   -6.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -8.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   11.0757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   11.0757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   12.5606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3333   -9.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8181   -7.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3780   -9.1527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   12.6336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   12.6336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   14.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7290   -9.8464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6721  -10.3576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1570   -7.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   14.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   14.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   15.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   15.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   15.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   17.2343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   17.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   17.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   18.7922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   18.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   18.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   20.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   21.9080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   20.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   20.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-Dotetracontafluoro-12,16-diiodoheptacosane

>  <INPUT>
DTXSID30895587

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895587

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-Dotetracontafluoro-12,16-diiodoheptacosane

>  <CASRN>
784189-62-4

>  <INCHIKEY>
KPVZOQDUNQYHOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-Dotetracontafluoro-12,16-diiodoheptacosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C27H12F42I2/c28-8(29,10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)66)4-6(70)2-1-3-7(71)5-9(30,31)11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(67,68)69/h6-7H,1-5H2

>  <MOLECULAR_FORMULA>
C27H12F42I2

>  <AVERAGE_MASS>
1388.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1387.83577

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluoro-12,17-diiodooctacosane
Actelion Java MolfileCreator 1.0

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.3831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.3831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    1.6669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.6669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    3.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.4445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.9631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.4695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    2.3337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -0.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    1.7533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    1.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.9755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    2.5559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    0.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -1.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2975   -1.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    4.1364   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    1.8398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1001    0.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937   -2.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6681   -1.9015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    2.6300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4707   -0.5309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9643   -3.1239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0387   -2.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    4.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    1.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051    3.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8413   -1.2471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3225   -3.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4093   -3.3338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    4.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4090    2.2102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9276    4.2352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2118   -1.9633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6931   -4.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7798   -4.0376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.6058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314    3.0128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    5.0378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5824   -2.6671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0637   -5.2600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1504   -4.7538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    6.4084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8538    3.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3724    5.8404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5210   -5.4699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9530   -3.3832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4342   -5.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698    7.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885    4.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5948    6.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7922    8.0135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2986    5.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8172    7.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    8.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5210    6.2231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396    8.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2370    9.6187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557    7.0257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2620    9.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594   10.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9781    7.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.8533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7068   10.6559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6818   11.2239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1882    8.6309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluoro-12,17-diiodooctacosane

>  <INPUT>
DTXSID50895589

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895589

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluoro-12,17-diiodooctacosane

>  <CASRN>
1980064-30-9

>  <INCHIKEY>
MOHPJJQBMZLKSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluoro-12,17-diiodooctacosane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C28H14F42I2/c29-9(30,11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)67)5-7(71)3-1-2-4-8(72)6-10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(68,69)70/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C28H14F42I2

>  <AVERAGE_MASS>
1402.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1401.85142

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluorooctacosane
Actelion Java MolfileCreator 1.0

 70 69  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.4549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.1876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.9890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    1.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    3.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251    3.2056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    1.9494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    4.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    4.0071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    2.7508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    5.3933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    4.8085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199    3.5522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    6.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939    5.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    4.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    6.9961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    6.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216    5.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487    7.7975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064    7.2127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    5.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    8.5989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5627    8.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    6.7578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612    9.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189    8.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0752    8.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315    8.9455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5877    8.2740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8440    9.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1003    8.3932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3565    9.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6128    8.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8691    9.3245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5405    8.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0676   10.7108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   10.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8076    8.8697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3239   11.5122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3816   10.9273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0530    9.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5802   12.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6379   11.7288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3093   10.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8364   13.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8941   12.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5656   11.2739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0927   13.9164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1504   13.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8327   12.0753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3490   14.7178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4067   14.1330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0889   12.8767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6052   15.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6629   14.9344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3344   13.6781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8615   16.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9192   15.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5906   14.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1178   17.1220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1754   16.5372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4317   17.3386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.8469   15.2810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3740   17.9235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluorooctacosane

>  <INPUT>
DTXSID70895526

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895526

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluorooctacosane

>  <CASRN>
115249-34-8

>  <INCHIKEY>
DINNCEFEQGXTPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluorooctacosane

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

>  <INCHI_STRING>
InChI=1S/C28H16F42/c29-9(30,11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)67)7-5-3-1-2-4-6-8-10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(68,69)70/h1-8H2

>  <MOLECULAR_FORMULA>
C28H16F42

>  <AVERAGE_MASS>
1150.369

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1150.058133361

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Dotetracontafluorotriacontane
Actelion Java MolfileCreator 1.0

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.8023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.4554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.6047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.3470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    2.9925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    2.4070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    1.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    3.7948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.2093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.9516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    4.5971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885    4.0116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    2.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    5.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    4.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    3.5563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    6.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039    5.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4761    4.3586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    7.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    6.4186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7338    5.1609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593    7.8064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193    7.2209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915    5.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170    8.6087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770    8.0233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2492    6.7656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747    9.4111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8347    8.8256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0924    8.1534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3501    8.9557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078    8.2835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8655    9.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232    8.4136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3809    9.2159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6386    8.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8963    9.3460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1540    8.6738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4117    9.4761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0839    8.2184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6094   10.8639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6694   10.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3416    9.0207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8671   11.6662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9271   11.0808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5993    9.8231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1248   12.4686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1848   11.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8570   10.6254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3825   13.2709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4425   12.6854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1147   11.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6402   14.0732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.7002   13.4877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3724   12.2300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8979   14.8755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9579   14.2901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6301   13.0324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1556   15.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2156   15.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8878   13.8347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4133   16.4802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4733   15.8947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1455   14.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.6710   17.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7310   16.6970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9887   17.4994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.4032   15.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.9287   18.0849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Dotetracontafluorotriacontane

>  <INPUT>
DTXSID50895549

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895549

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Dotetracontafluorotriacontane

>  <CASRN>
135588-58-8

>  <INCHIKEY>
IMGWTCMULAUXKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Dotetracontafluorotriacontane

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

>  <INCHI_STRING>
InChI=1S/C30H20F42/c31-11(32,13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)25(59,60)27(63,64)29(67,68)69)9-7-5-3-1-2-4-6-8-10-12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(57,58)26(61,62)28(65,66)30(70,71)72/h1-10H2

>  <MOLECULAR_FORMULA>
C30H20F42

>  <AVERAGE_MASS>
1178.423

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1178.08943349

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iododocosane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.4105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -2.0597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -2.0597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -1.2314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -1.2314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -2.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.4030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -1.8918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -1.6231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.9515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.4254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -1.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.7948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    1.7799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396    1.2649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -1.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    0.0448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904    2.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941    2.0933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -0.8955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.8731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113    3.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5486    2.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740   -1.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3770    1.7127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8993    4.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9031    3.7612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -0.7388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7315    2.5411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2650    5.1157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2576    4.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143   -1.4217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0859    3.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195    5.9553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6121    5.4292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344   -0.5933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4404    4.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9628    6.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9666    6.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3210    7.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7949    5.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3173    7.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iododocosane

>  <INPUT>
DTXSID10895424

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895424

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iododocosane

>  <CASRN>
129838-43-3

>  <INCHIKEY>
FJKLXOLDHXTHSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iododocosane

>  <SMILES>
CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H24F21I/c1-2-3-4-5-6-7-8-9-10-12(44)11-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h12H,2-11H2,1H3

>  <MOLECULAR_FORMULA>
C22H24F21I

>  <AVERAGE_MASS>
814.305

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
814.05874

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohenicosane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.3768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.3768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    3.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    0.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    2.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -0.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    2.3275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417    0.2463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    1.7733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   -0.9729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    1.6132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086   -0.4680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    2.5738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943   -1.6871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    0.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756   -1.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    1.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -2.4014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760    0.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6425   -1.8965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    2.6723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9282   -3.1156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4430   -0.5295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0094   -2.6107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    1.9704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2952   -3.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8099   -1.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3764   -3.3250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    2.7708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6621   -4.5442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1768   -1.9581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7433   -4.0269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0291   -5.2461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5438   -2.6600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1103   -4.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4772   -5.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4083   -5.9604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9107   -3.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohenicosane

>  <INPUT>
DTXSID50895423

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895423

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohenicosane

>  <CASRN>
129838-42-2

>  <INCHIKEY>
CFMMYQUNYUCBII-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohenicosane

>  <SMILES>
CCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21H22F21I/c1-2-3-4-5-6-7-8-9-11(43)10-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h11H,2-10H2,1H3

>  <MOLECULAR_FORMULA>
C21H22F21I

>  <AVERAGE_MASS>
800.278

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
800.04309

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoheptadecane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.0795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -2.0795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -1.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -2.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -0.4069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -1.8987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    0.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -1.0624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.8024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    1.7970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    1.2658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054   -1.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.0339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    2.6333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    2.1021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130    0.8702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.4696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554    2.9385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996    1.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7191    4.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    3.7748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315    2.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    5.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0192    4.6111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860    3.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716    5.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2511    5.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9518    4.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    6.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830    6.2951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149    7.1427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1272    5.0632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6354    7.6626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoheptadecane

>  <INPUT>
DTXSID10895348

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895348

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoheptadecane

>  <CASRN>
129838-39-7

>  <INCHIKEY>
ARVPOVRKBXQPNT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoheptadecane

>  <SMILES>
CCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H14F21I/c1-2-3-4-5-7(39)6-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h7H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C17H14F21I

>  <AVERAGE_MASS>
744.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
743.98049

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexacosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -2.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -1.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -1.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.4501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.3934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.8769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -1.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    0.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   -1.0340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -0.7755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    1.8095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672    1.2813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -1.6859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153    2.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271    2.1242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830   -0.8429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0588    0.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    3.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5871    2.9559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081   -1.4948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4188    1.7308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9352    4.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9470    3.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7332   -0.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7787    2.5625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2951    5.1476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3069    4.6193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -1.3037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1274    3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6438    5.9793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6669    5.4623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833   -0.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4873    4.2372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0038    6.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0268    6.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4084   -1.1239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3868    7.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8585    5.0689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3750    7.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335   -0.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585   -0.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0836   -0.0899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexacosane

>  <INPUT>
DTXSID10895449

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895449

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexacosane

>  <CASRN>
1257261-91-8

>  <INCHIKEY>
RHVLWEBCYIGSTH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexacosane

>  <SMILES>
CCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C26H32F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(48)15-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h16H,2-15H2,1H3

>  <MOLECULAR_FORMULA>
C26H32F21I

>  <AVERAGE_MASS>
870.413

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
870.12134

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexadecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.7047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -2.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.6281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.8188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.7010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.7010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    3.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -4.2282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    3.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    4.7385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -4.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    4.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    4.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    6.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    6.3666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    6.3666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    7.8489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    7.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    7.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    9.4041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    9.4770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    9.4770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   10.9593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   11.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   11.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   12.5145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   12.5874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   12.5874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   14.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   14.1426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   14.1426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   15.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   17.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   15.6977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   15.6977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexadecane

>  <INPUT>
DTXSID50895347

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895347

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexadecane

>  <CASRN>
129838-38-6

>  <INCHIKEY>
BMCDKBGGDPWONB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexadecane

>  <SMILES>
CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H12F21I/c1-2-3-4-6(38)5-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C16H12F21I

>  <AVERAGE_MASS>
730.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
729.96484

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoicosane
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -1.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.2192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.2192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -2.4384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.1342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.3803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -1.5995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -1.0290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.7718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    1.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    1.2751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -1.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619    0.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    2.6285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876    2.1028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480   -0.8389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0153    0.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5501    3.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5410    2.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4672   -1.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3687    1.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035    4.2840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8944    3.7582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864   -0.6487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7222    2.5391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2569    5.1117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2479    4.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0756    3.3779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6103    5.9506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6013    5.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4290    4.2057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9637    6.7783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9547    6.2637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3081    7.0915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7824    5.0446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    7.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoicosane

>  <INPUT>
DTXSID80895416

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895416

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoicosane

>  <CASRN>
121633-31-6

>  <INCHIKEY>
GNZWFMZOQNGUOW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoicosane

>  <SMILES>
CCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H20F21I/c1-2-3-4-5-6-7-8-10(42)9-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h10H,2-9H2,1H3

>  <MOLECULAR_FORMULA>
C20H20F21I

>  <AVERAGE_MASS>
786.251

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
786.02744

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodononadecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -2.4542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    0.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.3828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.9026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -1.6099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.9794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.4503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -1.0582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -0.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.8125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.2946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8785   -1.7337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    0.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    2.6568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950    2.1390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2407   -0.8894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.9119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    3.5012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5221    2.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029   -1.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    1.7562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    4.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492    3.8276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    2.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161    5.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763    4.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6293    3.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1320    6.0342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034    5.5163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8789    4.2892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3591    6.8785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4305    6.3606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576    7.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0834    5.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862    7.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodononadecane

>  <INPUT>
DTXSID70895405

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895405

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodononadecane

>  <CASRN>
129838-41-1

>  <INCHIKEY>
QDCHVWHUMIKQMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodononadecane

>  <SMILES>
CCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H18F21I/c1-2-3-4-5-6-7-9(41)8-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h9H,2-8H2,1H3

>  <MOLECULAR_FORMULA>
C19H18F21I

>  <AVERAGE_MASS>
772.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
772.01179

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctacosane
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -2.0647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -2.0647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -2.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.3949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983   -1.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.9703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    0.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -1.0380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635   -0.7898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    1.2750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -1.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    0.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394    2.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2590    2.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -0.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939    0.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933    3.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6242    2.9448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410   -1.4893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4591    1.7150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9811    4.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9894    3.7797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709   -0.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8243    2.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3463    5.1449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3546    4.6146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007   -1.2975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1895    3.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7115    5.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7198    5.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305   -0.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5548    4.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0767    6.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0851    6.2845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603   -1.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4503    7.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9200    5.0547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4419    7.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6902   -0.2708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200   -0.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1498   -0.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3796   -0.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6094    0.1128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctacosane

>  <INPUT>
DTXSID30895466

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895466

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctacosane

>  <CASRN>
1257261-90-7

>  <INCHIKEY>
DMVTXXYKJORHEJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C28H36F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(50)17-19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)49/h18H,2-17H2,1H3

>  <MOLECULAR_FORMULA>
C28H36F21I

>  <AVERAGE_MASS>
898.467

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
898.15264

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctadecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.4163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -2.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -2.4953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.0899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.4271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -1.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077   -1.0791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.8205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.2477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8677   -1.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    2.6077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    2.0907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.9217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    0.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    3.4507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.9337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495    1.7085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    4.2937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339    3.7767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4308    2.5515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022    5.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    4.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6223    3.3945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1161    5.9797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843    5.4627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8587    4.2375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413    6.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    6.3057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6346    7.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726    5.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665    7.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctadecane

>  <INPUT>
DTXSID00895392

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895392

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctadecane

>  <CASRN>
129838-40-0

>  <INCHIKEY>
NVHAUPRAVYZZAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctadecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H16F21I/c1-2-3-4-5-6-8(40)7-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C18H16F21I

>  <AVERAGE_MASS>
758.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
757.99614

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotetracosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -2.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -2.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -1.2454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.2454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -2.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.1122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -0.4151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.8962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -1.6382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    0.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    0.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -1.0771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.7966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    1.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -1.7279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6859    0.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    2.6143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132    2.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707   -0.8976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0323    0.8752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    3.4558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5709    2.9285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937   -1.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3899    1.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9089    4.2861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9285    3.7700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -0.7742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7588    2.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2777    5.1277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2862    4.5891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397   -1.4362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1165    3.3661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6354    5.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6438    5.4194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -0.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4741    4.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9930    6.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0015    6.2609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -1.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3591    7.0912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8318    5.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3619    7.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -0.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotetracosane

>  <INPUT>
DTXSID70895425

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895425

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotetracosane

>  <CASRN>
1257261-92-9

>  <INCHIKEY>
YGVQFTMOXQBGJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotetracosane

>  <SMILES>
CCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24H28F21I/c1-2-3-4-5-6-7-8-9-10-11-12-14(46)13-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h14H,2-13H2,1H3

>  <MOLECULAR_FORMULA>
C24H28F21I

>  <AVERAGE_MASS>
842.359

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
842.09004

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotriacontane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -2.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -2.4629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.1237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -0.3936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.9672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    0.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -1.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -0.7872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    1.7994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.2821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.7094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    2.6428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    2.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -0.8660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757    0.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574    3.4863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930    2.9690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134   -1.5182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    1.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9407    4.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9538    3.8125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   -0.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7972    2.5866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2902    5.1732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3146    4.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9650   -1.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1580    3.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6510    6.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6753    5.4994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -0.5398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5188    4.2735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0343    6.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0361    6.3428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4167   -1.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3969    7.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8796    5.1170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3726    7.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6425   -0.3824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -1.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0942   -0.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3200   -0.8772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5458   -0.0337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7717   -0.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9975    0.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotriacontane

>  <INPUT>
DTXSID50895488

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895488

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotriacontane

>  <CASRN>
1257261-89-4

>  <INCHIKEY>
FGQWUSKFGXQYDQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C30H40F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(52)19-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h20H,2-19H2,1H3

>  <MOLECULAR_FORMULA>
C30H40F21I

>  <AVERAGE_MASS>
926.521

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
926.18394

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotridecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.1119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    1.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    1.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    3.1922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    3.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    4.7458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    4.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    4.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    6.2994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    6.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    6.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    7.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    7.9258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.9258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    9.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    9.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    9.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   10.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   11.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   11.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   12.5138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   12.5867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   12.5867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   14.0675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   14.1403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   14.1403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   15.6211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   17.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   15.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   15.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotridecane

>  <INPUT>
DTXSID50895302

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895302

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotridecane

>  <CASRN>
38550-36-6

>  <INCHIKEY>
RMLPULXLJZBQLW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotridecane

>  <SMILES>
CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H6F21I/c1-3(35)2-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C13H6F21I

>  <AVERAGE_MASS>
688.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
687.91789

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-13-iodotridecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    3.1199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    4.6677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    4.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    4.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    6.2155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    6.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    6.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    7.7634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    7.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    7.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    9.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    9.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    9.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   10.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   10.9316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   10.9316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   12.4069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   12.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   12.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   13.9547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   14.0272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   14.0272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   15.5025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   15.5751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   15.5751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   17.0504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   17.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   17.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   18.5982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   20.1460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   18.6708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   18.6708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-13-iodotridecane

>  <INPUT>
DTXSID40895290

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895290

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-13-iodotridecane

>  <CASRN>
541547-94-8

>  <INCHIKEY>
JYADHEPYZFNKON-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-13-iodotridecane

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

>  <INCHI_STRING>
InChI=1S/C13H6F21I/c14-4(15,2-1-3-35)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h1-3H2

>  <MOLECULAR_FORMULA>
C13H6F21I

>  <AVERAGE_MASS>
688.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
687.91789

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohenicosane
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -0.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.6096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    0.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    2.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    3.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    3.2192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    1.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    4.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    4.0240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    2.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    5.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    4.8288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546    3.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    6.2209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310    5.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053    4.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262    7.0257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926    6.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    5.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878    7.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541    7.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    5.9816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5494    8.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    8.0480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2900    6.7864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109    9.4400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8773    8.8528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1389    8.1785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4004    8.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620    8.3090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236    9.1138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1852    8.4395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4467    9.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083    8.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9699    9.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2314    8.7005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4930    9.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohenicosane

>  <INPUT>
DTXSID20895359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895359

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohenicosane

>  <CASRN>
125635-86-1

>  <INCHIKEY>
YKNQZBAXZDMIMH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohenicosane

>  <SMILES>
CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H23F21/c1-2-3-4-5-6-7-8-9-10-11-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h2-11H2,1H3

>  <MOLECULAR_FORMULA>
C21H23F21

>  <AVERAGE_MASS>
674.381

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
674.146442164

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroheptacosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.6138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.3489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    3.0095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    2.4207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706    1.1558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    3.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.2276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    1.9627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    4.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    4.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    2.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    5.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    4.8414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    3.5765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    6.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    5.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    4.3834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    7.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    6.4551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    5.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    7.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    7.2620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    5.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5768    8.6577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    8.0689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    6.8041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417    9.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9135    8.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1783    8.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4432    8.9958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7080    8.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9729    9.1157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2378    8.4288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5026    9.2357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7675    8.5596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0323    9.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2972    8.6796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5621    9.4864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8269    8.7995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0918    9.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3566    8.9194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6215    9.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8864    9.0394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1512    9.8463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroheptacosane

>  <INPUT>
DTXSID60895393

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895393

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroheptacosane

>  <CASRN>
250738-44-4

>  <INCHIKEY>
QJOIRFSOXHTWKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroheptacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H35F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h2-17H2,1H3

>  <MOLECULAR_FORMULA>
C27H35F21

>  <AVERAGE_MASS>
758.543

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
758.24034255

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacosane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.6818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -1.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.7258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -1.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -2.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -2.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -3.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -2.7384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -4.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -3.4312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -4.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.0235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -4.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8404   -5.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -2.7054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299   -4.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -6.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -3.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2056   -5.4877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918   -6.7634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -4.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4814   -6.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675   -7.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742   -4.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7571   -6.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432   -8.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4499   -5.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0328   -7.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3085   -6.7304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5842   -7.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8599   -6.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1356   -7.2803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   -6.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6870   -7.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9627   -6.3455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2384   -7.0384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5141   -6.2246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7898   -6.9174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0655   -6.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3412   -6.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6169   -5.9716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8926   -6.6535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1683   -5.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacosane

>  <INPUT>
DTXSID30895385

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895385

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacosane

>  <CASRN>
167641-85-2

>  <INCHIKEY>
LZENXKBSJNMIKY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H33F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C26H33F21

>  <AVERAGE_MASS>
744.516

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
744.224692486

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononacosane
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.8075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    1.6150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    3.0118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    2.4225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    1.1567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    3.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    1.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    4.6268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    4.0375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    2.7717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    5.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    4.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    3.5792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    6.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    5.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481    4.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    7.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    6.4600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8139    5.1942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    7.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    7.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    6.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848    8.6642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581    8.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    6.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506    9.4717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9239    8.8825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1897    8.2059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4555    9.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213    8.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9871    9.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2530    8.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5188    9.2644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    8.5770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0504    9.3844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3162    8.7079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5820    9.5154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8478    8.8279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1136    9.6354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3794    8.9480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6452    9.7555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9110    9.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1769    9.8755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4427    9.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7085    9.9955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononacosane

>  <INPUT>
DTXSID60895414

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895414

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononacosane

>  <CASRN>
250738-46-6

>  <INCHIKEY>
RAYVCZDHWHRTKY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C29H39F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)29(48,49)50/h2-19H2,1H3

>  <MOLECULAR_FORMULA>
C29H39F21

>  <AVERAGE_MASS>
786.597

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
786.271642679

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorooctacosane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.6826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    0.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -1.3652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -2.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.0478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -3.3249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -2.7414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -4.0185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -3.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -4.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682   -2.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -4.1066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -5.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -2.6973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -4.8002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -6.0773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224   -3.3910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2169   -5.4828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022   -6.7599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995   -4.0735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -6.1654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -7.4425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876   -4.7561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7711   -6.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   -8.1361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537   -5.4497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482   -7.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3254   -6.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6025   -7.4205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8796   -6.6058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1567   -7.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338   -6.4736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7109   -7.1562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9880   -6.3415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2651   -7.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5423   -6.2204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194   -6.9030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0965   -6.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3736   -6.7709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6507   -5.9562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9278   -6.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2049   -5.8241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4820   -6.5177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7592   -5.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorooctacosane

>  <INPUT>
DTXSID50895387

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895387

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorooctacosane

>  <CASRN>
250738-45-5

>  <INCHIKEY>
JSUQGUZCSAZOTF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorooctacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H37F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)49/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C28H37F21

>  <AVERAGE_MASS>
772.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
772.255992614

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoropentacosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    1.6133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    0.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    3.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.1555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    3.8153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    3.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.9622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    4.6220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    4.0333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    5.4287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    4.8400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    3.5755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    6.2353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515    5.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    4.3822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    7.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160    6.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    5.1888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    7.8487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805    7.2600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564    5.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    8.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450    8.0667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3318    6.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    9.4620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9096    8.8733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1741    8.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4386    8.9932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031    8.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9676    9.1241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2321    8.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4966    9.2549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7611    8.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0256    9.3857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2901    8.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5546    9.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8191    8.8406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0836    9.6473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3481    8.9714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6126    9.7781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoropentacosane

>  <INPUT>
DTXSID80895390

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895390

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoropentacosane

>  <CASRN>
250738-43-3

>  <INCHIKEY>
IRENDMIBVKTRCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoropentacosane

>  <SMILES>
CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H31F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)46/h2-15H2,1H3

>  <MOLECULAR_FORMULA>
C25H31F21

>  <AVERAGE_MASS>
730.489

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
730.209042421

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetracosane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -2.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -2.7389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -4.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -2.0130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -4.1029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -5.3789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -2.6949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -4.7849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178   -6.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138   -3.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -5.4779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938   -6.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   -4.0699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -6.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -7.4359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658   -4.7519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597   -6.8419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -8.1178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4527   -5.4339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357   -7.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117   -6.7099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5877   -7.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8636   -6.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1396   -7.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4156   -6.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6916   -7.1389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9675   -6.3249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2435   -7.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5195   -6.1929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7955   -6.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0714   -6.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3474   -6.7539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6234   -5.9399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetracosane

>  <INPUT>
DTXSID00895357

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895357

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetracosane

>  <CASRN>
200817-56-7

>  <INCHIKEY>
GQYLDQKHNZGRQD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H29F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C24H29F21

>  <AVERAGE_MASS>
716.462

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
716.193392357

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotriacontane
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.9612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.7325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -4.0105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -1.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -4.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -5.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.6884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -4.7818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -6.0599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6297   -3.3715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -5.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -6.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188   -4.0546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -6.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -7.4261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1859   -4.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809   -6.8312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655   -8.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640   -5.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590   -7.5253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -6.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6151   -7.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8932   -6.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1713   -7.2719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4494   -6.4565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7275   -7.1397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0056   -6.3243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2837   -7.0185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5617   -6.2031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8398   -6.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1179   -6.0709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3960   -6.7650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6741   -5.9497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9522   -6.6328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2303   -5.8175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5083   -6.5006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7864   -5.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0645   -6.3684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3426   -5.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotriacontane

>  <INPUT>
DTXSID40895437

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895437

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotriacontane

>  <CASRN>
766529-12-8

>  <INCHIKEY>
LMHKETIJEOERBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H41F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C30H41F21

>  <AVERAGE_MASS>
800.624

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
800.287292743

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotricosane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    2.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.3484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    3.0046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    2.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    1.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    3.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    3.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    1.9595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    4.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    4.0279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    2.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    5.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    4.8335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518    3.5707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    6.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    5.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254    4.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340    7.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    6.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882    5.1818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    7.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    7.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402    5.9874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    8.6437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6280    8.0558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3030    6.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    9.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908    8.8614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1536    8.1864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4164    8.9920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6792    8.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9420    9.1227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2048    8.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4676    9.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7304    8.5566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9932    9.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2560    8.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5188    9.4928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7816    8.8178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0444    9.6234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotricosane

>  <INPUT>
DTXSID70895364

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895364

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotricosane

>  <CASRN>
200817-55-6

>  <INCHIKEY>
URXIWFCBPQLZEP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotricosane

>  <SMILES>
CCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H27F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)44/h2-13H2,1H3

>  <MOLECULAR_FORMULA>
C23H27F21

>  <AVERAGE_MASS>
702.435

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
702.177742292

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorohenicosane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -1.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -2.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -3.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -2.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -4.0039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.4099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -4.6859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -2.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -4.0919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -5.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -2.6840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319   -4.7849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179   -6.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139   -3.3770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -5.4669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -6.7429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   -4.0589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -6.1489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -7.4249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658   -4.7409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -6.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0358   -6.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3118   -6.6989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5878   -5.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8637   -6.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1397   -5.7639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4157   -6.4459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6917   -5.6319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9677   -6.3139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2436   -5.4999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5196   -6.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7956   -5.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorohenicosane

>  <INPUT>
DTXSID20895374

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895374

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorohenicosane

>  <CASRN>
677324-20-8

>  <INCHIKEY>
CNVVZDDARHANKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorohenicosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H25F19/c1-2-3-4-5-6-7-8-9-10-11-12-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C21H25F19

>  <AVERAGE_MASS>
638.401

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
638.165285902

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoroheptacosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.6450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.0499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -0.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -2.7332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -4.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -1.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -3.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -4.6949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755   -2.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -4.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -5.3782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -2.6891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -4.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1335   -6.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -3.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275   -5.4664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -6.7448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -4.0557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059   -6.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6904   -7.4281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892   -4.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843   -6.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628   -6.0175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3412   -6.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6196   -5.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8981   -6.5685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1765   -5.7530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4549   -6.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7334   -5.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0118   -6.3040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2902   -5.4884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5687   -6.1718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8471   -5.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1255   -6.0395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4040   -5.2239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6824   -5.9072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9609   -5.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2393   -5.7750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5177   -4.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoroheptacosane

>  <INPUT>
DTXSID10895404

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895404

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoroheptacosane

>  <CASRN>
117948-74-0

>  <INCHIKEY>
WIQPYNBDVBQYTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoroheptacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H37F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)46/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C27H37F19

>  <AVERAGE_MASS>
722.563

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
722.259186288

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononacosane
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.6832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.9615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -2.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -2.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -3.3390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.6502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -2.7440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -4.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -3.4382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -4.7165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.0277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -4.1325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -5.4108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -2.7219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -4.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327   -6.0940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314   -3.4051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265   -5.5099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   -6.7882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097   -4.0994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048   -6.1932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893   -7.4715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990   -4.7826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831   -6.8764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0614   -6.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3397   -6.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6180   -5.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8963   -6.6119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1746   -5.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4529   -6.4797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7312   -5.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0095   -6.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2878   -5.5320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5661   -6.2262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8444   -5.4108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1227   -6.0940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4010   -5.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6794   -5.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9577   -5.1573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2360   -5.8405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5143   -5.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7926   -5.7083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0709   -4.8928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononacosane

>  <INPUT>
DTXSID20895394

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895394

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononacosane

>  <CASRN>
117948-75-1

>  <INCHIKEY>
IZFBCDCLTPWKSX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C29H41F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)48/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C29H41F19

>  <AVERAGE_MASS>
750.617

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
750.290486417

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorooctadecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.6077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    2.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    1.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    3.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    3.2154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    1.9553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.6058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004    4.0192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    2.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    5.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605    4.8231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448    3.5630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    6.2135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205    5.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940    4.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    7.0173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806    6.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    5.1707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    7.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407    7.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250    5.9745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    8.6250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008    8.0384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8608    7.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209    8.1688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810    7.4844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411    8.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9012    7.6148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1612    8.4186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4213    7.7343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814    8.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorooctadecane

>  <INPUT>
DTXSID30895325

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895325

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorooctadecane

>  <CASRN>
1287702-47-9

>  <INCHIKEY>
IBMIKGQEDHLOMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorooctadecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H19F19/c1-2-3-4-5-6-7-8-9-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C18H19F19

>  <AVERAGE_MASS>
596.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
596.118335709

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorotetracosane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    3.0098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.1559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    3.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    1.9629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    4.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    4.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    5.4308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    4.8419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    3.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    6.2378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    5.6489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5311    4.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    7.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200    6.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    5.1909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    7.8517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850    7.2629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0611    5.9978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    8.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    8.0698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150    7.3937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800    8.2007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4450    7.5246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    8.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750    7.6554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2400    8.4624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    7.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7700    8.5933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0350    7.9063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3000    8.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5650    8.0371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8300    8.8441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0950    8.1571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3600    8.9641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorotetracosane

>  <INPUT>
DTXSID40895371

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895371

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorotetracosane

>  <CASRN>
113659-16-8

>  <INCHIKEY>
STDVZKPRYDVFNA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H31F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h2-15H2,1H3

>  <MOLECULAR_FORMULA>
C24H31F19

>  <AVERAGE_MASS>
680.482

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
680.212236095

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -0.6697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -0.6697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   -1.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301   -1.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    0.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -1.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -1.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    0.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -2.4626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.8794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    0.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -2.4626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.8794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7119   -0.4968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -3.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -2.5490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451   -0.4968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -3.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175   -2.5490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0945   -1.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255   -3.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6777   -3.2295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -1.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182   -3.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -3.2295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4770   -1.8470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0081   -4.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0602   -3.8992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401   -1.8470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -4.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233   -3.8992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8595   -2.5166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906   -5.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4428   -4.5688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930   -2.5166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -5.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -4.5688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2421   -3.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7731   -5.8218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8253   -5.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -3.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   -5.8218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292   -5.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2078   -5.9190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6246   -3.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1556   -6.4914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7821   -5.9190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2096   -3.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299   -6.4914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane

>  <INPUT>
DTXSID10895727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895727

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane

>  <CASRN>
96497-21-1

>  <INCHIKEY>
HINXQBCQQBVCIK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane

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

>  <INCHI_STRING>
InChI=1S/C20H8F34S/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

>  <MOLECULAR_FORMULA>
C20H8F34S

>  <AVERAGE_MASS>
926.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
925.980378974

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododocosane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -2.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -1.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -2.5140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.4602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -1.9528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719   -1.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    0.8979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.3816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.1223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -0.8417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    1.7396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    1.2121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -1.8294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879   -0.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    2.5701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    2.0539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -0.9989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459    0.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    3.4119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5734    2.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -1.6723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4040    1.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9113    4.2424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9315    3.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -0.8417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7620    2.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2468    5.0841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2895    4.5566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427   -1.5151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6475    5.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1200    3.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6048    5.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   -0.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -1.3580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6127   -0.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododocosane

>  <INPUT>
DTXSID70895420

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895420

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododocosane

>  <CASRN>
176979-18-3

>  <INCHIKEY>
PZEUYQKZNADPEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododocosane

>  <SMILES>
CCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H28F17I/c1-2-3-4-5-6-7-8-9-10-11-12-14(40)13-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h14H,2-13H2,1H3

>  <MOLECULAR_FORMULA>
C22H28F17I

>  <AVERAGE_MASS>
742.343

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
742.09642

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodododecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -2.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    1.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -2.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    1.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    3.1941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    3.2670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    3.2670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    4.7487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    4.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    4.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    6.3032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    6.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    6.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    7.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    7.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    9.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    9.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    9.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   10.9669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   11.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   11.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   12.5214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   14.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   12.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   12.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodododecane

>  <INPUT>
DTXSID80895279

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895279

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodododecane

>  <CASRN>
99325-00-5

>  <INCHIKEY>
IJBOBFHYUFMKPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodododecane

>  <SMILES>
CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H8F17I/c1-2-4(30)3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H8F17I

>  <AVERAGE_MASS>
602.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.93992

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexacosane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.2334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -1.2334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.4668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    0.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.3960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -1.8784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -1.6294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    0.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -1.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -0.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.8105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138    1.2787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -1.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7511    0.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    2.6478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2830    2.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -0.8487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1203    0.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6267    3.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6521    2.9534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -1.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4895    1.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0072    4.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0213    3.7907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992   -0.6563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8587    2.5573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3763    5.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3905    4.6280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326   -1.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7597    5.4654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2278    3.3947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7455    5.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660   -0.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4994   -1.1089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328   -0.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662   -0.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1996   -0.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4330   -0.7242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6664    0.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexacosane

>  <INPUT>
DTXSID90895442

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895442

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexacosane

>  <CASRN>
176979-19-4

>  <INCHIKEY>
RUVGQMKKVSGKLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C26H36F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(44)17-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h18H,2-17H2,1H3

>  <MOLECULAR_FORMULA>
C26H36F17I

>  <AVERAGE_MASS>
798.451

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
798.15902

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexadecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -2.0636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.0636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -1.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.4582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -0.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -1.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -1.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -1.0374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -0.7781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    1.2855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898   -1.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    0.0564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    2.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    2.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543   -0.8457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    3.4844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362    2.9544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2015    1.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    4.3188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653    3.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4306    2.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9196    5.1533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    4.6346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    5.4690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597    3.4055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487    5.9990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexadecane

>  <INPUT>
DTXSID00895312

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895312

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexadecane

>  <CASRN>
96791-81-0

>  <INCHIKEY>
HIRWAQFMDABHLG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexadecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H16F17I/c1-2-3-4-5-6-8(34)7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C16H16F17I

>  <AVERAGE_MASS>
658.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
658.00252

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoicosane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -2.4687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.1122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -0.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.8964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -1.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    0.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    0.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -1.0772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.8079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    1.7729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    1.2568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -1.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977    0.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    2.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139    2.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -0.9089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0555    0.8640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    3.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717    2.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -1.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4020    1.7056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    4.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9294    3.7591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175   -0.7294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7598    2.5360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2898    5.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2872    4.6007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   -1.3914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6449    5.4310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1176    3.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6476    5.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638   -0.5611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoicosane

>  <INPUT>
DTXSID70895400

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895400

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoicosane

>  <CASRN>
1257261-93-0

>  <INCHIKEY>
KDNAFMKMUXWOIX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoicosane

>  <SMILES>
CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H24F17I/c1-2-3-4-5-6-7-8-9-10-12(38)11-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h12H,2-11H2,1H3

>  <MOLECULAR_FORMULA>
C20H24F17I

>  <AVERAGE_MASS>
714.289

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
714.06512

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctacosane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -2.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -2.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -2.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    0.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -0.3835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -1.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    0.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.0941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -0.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    1.8159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914    1.2971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.7482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7374    0.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    2.6618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562    2.1430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1021    0.9136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5795    3.5078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210    2.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -1.5565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4669    1.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9555    4.3537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9857    3.8348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676   -0.7106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8316    2.6054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2977    5.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3505    4.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9970   -1.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7152    5.5267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1964    3.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6963    6.0455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   -0.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558   -1.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6852   -0.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9146   -1.0264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1440   -0.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3734   -0.8346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6028    0.0113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8322   -0.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0617    0.1692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctacosane

>  <INPUT>
DTXSID20895450

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895450

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctacosane

>  <CASRN>
1257261-95-2

>  <INCHIKEY>
DNSUCKWMGCYBEZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C28H40F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(46)19-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20H,2-19H2,1H3

>  <MOLECULAR_FORMULA>
C28H40F17I

>  <AVERAGE_MASS>
826.505

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
826.19033

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -2.0527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.0527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -1.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -2.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.1346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -0.3814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.6040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    0.9759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.0320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263   -0.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    1.8059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535    1.2787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.6713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141    2.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2107    2.1088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -0.8413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0408    0.8861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714    3.4660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680    2.9388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -1.4806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3980    1.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9286    4.2961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9252    3.7689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138   -0.6506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553    2.5462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2859    5.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2825    4.6101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6397    5.4402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1125    3.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6431    5.9674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctadecane

>  <INPUT>
DTXSID00895372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895372

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctadecane

>  <CASRN>
176979-17-2

>  <INCHIKEY>
PGTZMAVZAHEJCS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctadecane

>  <SMILES>
CCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H20F17I/c1-2-3-4-5-6-7-8-10(36)9-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-9H2,1H3

>  <MOLECULAR_FORMULA>
C18H20F17I

>  <AVERAGE_MASS>
686.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
686.03382

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetracosane
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -2.4854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.1012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -0.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -1.6532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    0.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -1.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428   -0.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.7769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.2483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.7432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    0.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    2.6091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    2.0918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -0.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0644    0.8660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799    3.4526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930    2.9240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -1.5745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4252    1.6982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    4.2848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9537    3.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   -0.7310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7860    2.5304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2902    5.1170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3145    4.5884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9650   -1.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6753    5.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1467    3.3626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6285    5.9492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -0.5623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4166   -1.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6425   -0.3824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -1.0909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0941   -0.2474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetracosane

>  <INPUT>
DTXSID30895426

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895426

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetracosane

>  <CASRN>
1257261-94-1

>  <INCHIKEY>
IGCVTPSDLNOIHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetracosane

>  <SMILES>
CCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24H32F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(42)15-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h16H,2-15H2,1H3

>  <MOLECULAR_FORMULA>
C24H32F17I

>  <AVERAGE_MASS>
770.397

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
770.12772

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetradecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    2.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    2.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    1.6536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    1.6536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    0.4410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    0.9432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    2.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    2.3028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.2695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    0.2450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.7393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.6046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -0.9677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716   -0.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678    0.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.6781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2312   -1.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0274    0.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208   -2.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5909   -1.8863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3870   -0.5267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8804   -3.0990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9505   -2.5968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7467   -1.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2523   -3.8094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3101   -3.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6697   -4.0176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1063   -1.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5997   -4.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetradecane

>  <INPUT>
DTXSID50895286

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895286

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetradecane

>  <CASRN>
92835-74-0

>  <INCHIKEY>
UAKCXZYWOHJHOQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetradecane

>  <SMILES>
CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H12F17I/c1-2-3-4-6(32)5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C14H12F17I

>  <AVERAGE_MASS>
630.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
629.97122

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoundecane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.7047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -2.1140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.6402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.7131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.7131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    3.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    3.2682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.2682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    4.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    4.8233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    4.8233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    6.3055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    6.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    6.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    7.8607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    7.9336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    7.9336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    9.4158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    9.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    9.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   10.9709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   11.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   11.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   12.5261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   14.0812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   12.5989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   12.5989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoundecane

>  <INPUT>
DTXSID30895249

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895249

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoundecane

>  <CASRN>
38550-35-5

>  <INCHIKEY>
IYNXASCSZLGJOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoundecane

>  <SMILES>
CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H6F17I/c1-3(29)2-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C11H6F17I

>  <AVERAGE_MASS>
588.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
587.92427

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-isocyanatodecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.8879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.7000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.3152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.5455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -1.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -3.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -0.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -2.6304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153   -1.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -3.8607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -3.2880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5729   -1.9304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -4.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1457   -3.9456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -2.5879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4881   -5.1759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5033   -4.6031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881   -3.2455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8457   -5.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8609   -5.2607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6457   -3.9031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1927   -6.4911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2185   -5.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5761   -5.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9337   -5.7911   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2913   -5.0062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6489   -4.2213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-isocyanatodecane

>  <INPUT>
DTXSID60583420

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60583420

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-isocyanatodecane

>  <CASRN>
142010-50-2

>  <INCHIKEY>
XBIIIDIAZYSZBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-isocyanatodecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=C=O

>  <INCHI_STRING>
InChI=1S/C11H4F17NO/c12-4(13,1-2-29-3-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F17NO

>  <AVERAGE_MASS>
489.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.002142524

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-12-iodododecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    0.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.2601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.0620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    2.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.1951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    1.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    3.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145    0.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997    2.6659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    4.0531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4824    1.4088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568    3.4679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548    4.8550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395    2.2108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139    4.2698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    5.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    3.0127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5710    5.0717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2429    3.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7690    6.4589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8281    5.8737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    4.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0261    7.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852    6.6756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3423    7.4776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679    5.4185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2832    8.0628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-12-iodododecane

>  <INPUT>
DTXSID00573007

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00573007

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-12-iodododecane

>  <CASRN>
38565-62-7

>  <INCHIKEY>
COCSOQXWZIWLBV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-12-iodododecane

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

>  <INCHI_STRING>
InChI=1S/C12H8F17I/c13-5(14,3-1-2-4-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8F17I

>  <AVERAGE_MASS>
602.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.93992

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-docosene
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.6824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.9591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.3758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -2.6525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.0330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -2.0582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -3.3349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -2.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -4.0283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.3428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -3.4449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -4.7216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660   -2.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -4.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -5.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3427   -2.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -4.8207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -6.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194   -3.4119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -5.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993   -6.7798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -4.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4904   -6.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7671   -5.3820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439   -6.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3206   -5.2609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5973   -5.9543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8740   -5.1399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507   -5.8223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4274   -5.0078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7042   -5.6902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9809   -4.8757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2576   -5.5691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5343   -4.7547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8110   -5.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0877   -4.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-docosene

>  <INPUT>
DTXSID30895527

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895527

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-docosene

>  <CASRN>
118642-84-5

>  <INCHIKEY>
ONGKSGMSSKZXAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorodocos-9-ene

>  <SMILES>
CCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H27F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h13-14H,2-12H2,1H3

>  <MOLECULAR_FORMULA>
C22H27F17

>  <AVERAGE_MASS>
614.431

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
614.18412964

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-hexacosene
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.9612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -4.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -1.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.7157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -2.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -4.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -5.3988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -4.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -6.0929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -3.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -5.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -6.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188   -4.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -6.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7808   -5.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0589   -6.0599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -5.2446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6151   -5.9387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8932   -5.1234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1713   -5.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4493   -4.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7274   -5.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0055   -4.8699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836   -5.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5617   -4.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8398   -5.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1179   -4.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3959   -5.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6740   -4.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9521   -5.1564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2302   -4.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-hexacosene

>  <INPUT>
DTXSID70895566

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895566

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-hexacosene

>  <CASRN>
907206-01-3

>  <INCHIKEY>
RJTGGFRPTUCUTK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohexacos-9-ene

>  <SMILES>
CCCCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H35F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h17-18H,2-16H2,1H3

>  <MOLECULAR_FORMULA>
C26H35F17

>  <AVERAGE_MASS>
670.539

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
670.246729898

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohenicosane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    4.6240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    4.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    2.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    5.4310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    4.8421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665    3.5771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    6.2381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    5.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    4.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    7.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    6.4562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967    5.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    7.8521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3856    7.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506    6.5761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9157    7.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1808    6.7070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4458    7.5140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7109    6.8379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9759    7.6449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2410    6.9688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5061    7.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7711    7.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0362    7.9066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3013    7.2196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5663    8.0266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohenicosane

>  <INPUT>
DTXSID90895321

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895321

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohenicosane

>  <CASRN>
871311-23-8

>  <INCHIKEY>
NSIPJGPFVCQTLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohenicosane

>  <SMILES>
CCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H27F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-13H2,1H3

>  <MOLECULAR_FORMULA>
C21H27F17

>  <AVERAGE_MASS>
602.42

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
602.18412964

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptacosane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    2.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.3499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    3.0179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.1590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    3.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    3.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515    1.9682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    4.6362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    4.0457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    2.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    5.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103    4.8549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    3.5865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    6.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787    5.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567    4.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    7.0636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    6.4732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251    5.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380    7.8728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155    7.2823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839    6.6044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9523    7.4135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2207    6.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4891    7.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7575    6.8449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259    7.6541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942    6.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5626    7.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8310    7.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0994    7.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3678    7.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6362    8.0149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9046    7.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1730    8.1352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4414    7.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7098    8.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9781    7.5775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2465    8.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptacosane

>  <INPUT>
DTXSID80881379

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881379

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptacosane

>  <CASRN>
871311-26-1

>  <INCHIKEY>
FREOHYPICVRTKK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H39F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h2-19H2,1H3

>  <MOLECULAR_FORMULA>
C27H39F17

>  <AVERAGE_MASS>
686.582

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
686.278030027

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorononadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.6120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    3.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    2.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    1.1546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    3.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    3.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    1.9606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    4.0301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    2.7666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    5.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    4.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    3.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    6.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    5.6422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    4.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    7.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    6.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833    5.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3020    7.8424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    7.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350    6.5789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    7.3849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620    6.7096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4255    7.5156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6890    6.8294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9525    7.6354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2160    6.9601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4795    7.7662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7430    7.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0065    7.8969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorononadecane

>  <INPUT>
DTXSID70895309

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895309

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorononadecane

>  <CASRN>
931415-53-1

>  <INCHIKEY>
VIPKARMAJZVVDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorononadecane

>  <SMILES>
CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H23F17/c1-2-3-4-5-6-7-8-9-10-11-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-11H2,1H3

>  <MOLECULAR_FORMULA>
C19H23F17

>  <AVERAGE_MASS>
574.366

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
574.152829512

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotricosane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -0.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    1.6151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    3.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.1568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.2303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402    1.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    4.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    4.0378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    5.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5955    4.8454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.5795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    6.2422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    5.6529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380    4.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    7.0498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    6.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    5.1946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    7.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932    7.2681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591    6.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250    7.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1909    6.7115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4568    7.5191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7227    6.8315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    7.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2546    6.9625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5205    7.7701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7864    7.0935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0523    7.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3182    7.2135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5841    8.0211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8500    7.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1159    8.1520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotricosane

>  <INPUT>
DTXSID10895343

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895343

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotricosane

>  <CASRN>
871311-24-9

>  <INCHIKEY>
XVPKYBWEMFZZBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotricosane

>  <SMILES>
CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-15H2,1H3

>  <MOLECULAR_FORMULA>
C23H31F17

>  <AVERAGE_MASS>
630.474

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
630.215429769

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Octadecafluoro-8-iodononane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -2.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -3.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -3.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -0.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -2.7500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -3.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -1.3807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -3.4290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -2.0597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -4.6626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453   -4.0967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -2.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -5.3303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146   -4.7531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634   -3.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -5.9866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2840   -5.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1327   -4.0514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276   -6.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6533   -6.0772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0227   -6.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5021   -4.7078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9517   -7.3107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Octadecafluoro-8-iodononane

>  <INPUT>
DTXSID20854880

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20854880

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Octadecafluoro-8-iodononane

>  <CASRN>
922524-04-7

>  <INCHIKEY>
IWKJBTWWSDUWMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Octadecafluoro-8-iodononane

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

>  <INCHI_STRING>
InChI=1S/C9HF18I/c10-2(11,1(28)3(12,13)14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27/h1H

>  <MOLECULAR_FORMULA>
C9HF18I

>  <AVERAGE_MASS>
577.983

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
577.88355

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-8-heptadecene
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -2.0569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -0.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -2.7389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -4.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -3.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -2.0129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -4.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -5.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -2.7059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -4.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178   -6.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -3.3879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077   -5.4778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -4.6639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -5.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0356   -4.5429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3116   -5.2359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5875   -4.4219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8635   -5.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1395   -4.2899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4154   -4.9719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6914   -4.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-8-heptadecene

>  <INPUT>
DTXSID70895485

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895485

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-8-heptadecene

>  <CASRN>
52717-06-3

>  <INCHIKEY>
IQKOXEYYVMJQGE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoroheptadec-8-ene

>  <SMILES>
CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H19F15/c1-2-3-4-5-6-7-8-9-10-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h9-10H,2-8H2,1H3

>  <MOLECULAR_FORMULA>
C17H19F15

>  <AVERAGE_MASS>
508.315

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
508.124723057

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodododecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.7064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.1191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.6441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -2.8133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    1.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    3.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -4.2260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    3.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    3.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    4.7619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    4.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    6.3208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    6.3939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    6.3939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    7.8797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    7.9527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    7.9527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    9.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    9.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    9.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   10.9974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   12.5563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   11.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   11.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodododecane

>  <INPUT>
DTXSID20895258

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895258

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodododecane

>  <CASRN>
25431-48-5

>  <INCHIKEY>
IABUHMJGHDOUKS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodododecane

>  <SMILES>
CCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H10F15I/c1-2-3-5(28)4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h5H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H10F15I

>  <AVERAGE_MASS>
566.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
565.95877

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodononadecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.1091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.1091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -1.2789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.2789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -2.5018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.9633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -1.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972    0.3814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -0.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.7389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546    1.2228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -1.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    2.5803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2121    2.0530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -0.9872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535    0.8302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    3.4105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696    2.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -1.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3998    1.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    4.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9270    3.7246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -0.8190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2845    4.5660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7572    2.5018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876    5.0821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -1.4921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611   -0.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodononadecane

>  <INPUT>
DTXSID70895344

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895344

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodononadecane

>  <CASRN>
25431-52-1

>  <INCHIKEY>
MMTLEFYJOUMOHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodononadecane

>  <SMILES>
CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H24F15I/c1-2-3-4-5-6-7-8-9-10-12(35)11-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h12H,2-11H2,1H3

>  <MOLECULAR_FORMULA>
C19H24F15I

>  <AVERAGE_MASS>
664.282

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
664.06832

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentacosane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -2.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -2.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.2356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -1.2356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -0.3968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -1.6324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.9749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547    0.4421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.0429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -0.7935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    1.8138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264    1.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    0.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2689    2.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2981    2.1199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -0.8502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369    0.8842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179    3.4915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    2.9587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.4964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5086    1.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0236    4.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414    3.7976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171   -0.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4131    4.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8803    2.5620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952    5.1693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527   -1.3037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2884   -0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240   -1.1109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7597   -0.2721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9953   -0.9182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2309   -0.0794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666   -0.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7022    0.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentacosane

>  <INPUT>
DTXSID30895421

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895421

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentacosane

>  <CASRN>
2837-34-5

>  <INCHIKEY>
AGPPLHDXJQVLSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentacosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C25H36F15I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(41)17-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h18H,2-17H2,1H3

>  <MOLECULAR_FORMULA>
C25H36F15I

>  <AVERAGE_MASS>
748.444

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
748.16222

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentadecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -1.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -2.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    0.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -0.3940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.8798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -1.6209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.9680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155   -1.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    1.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -1.6884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    0.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    2.6564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    2.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2395   -0.8442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    0.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.5006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209    2.9829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737    1.7560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    4.3449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    3.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9747    4.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    2.6002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    5.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentadecane

>  <INPUT>
DTXSID60895272

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895272

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentadecane

>  <CASRN>
918-32-1

>  <INCHIKEY>
DUVMOWIYGIOIKQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodopentadecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H16F15I/c1-2-3-4-5-6-8(31)7-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C15H16F15I

>  <AVERAGE_MASS>
608.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
608.00572

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotetradecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.0776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -2.0776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -1.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -1.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -2.4615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.3952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.8970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.6260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.9711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -1.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102   -0.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -1.7050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    0.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    2.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    2.1454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.9146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    3.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.9922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025    1.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7007    4.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    3.8391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091    4.6859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220    2.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428    5.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotetradecane

>  <INPUT>
DTXSID60895277

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895277

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotetradecane

>  <CASRN>
38787-66-5

>  <INCHIKEY>
HAOJSOMNGULWCF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotetradecane

>  <SMILES>
CCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H14F15I/c1-2-3-4-5-7(30)6-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h7H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C14H14F15I

>  <AVERAGE_MASS>
594.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
593.99007

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotricosane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -1.2302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.2302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -2.4605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -0.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -1.8961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.4402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.0496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -0.7901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    1.2754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313    0.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415    2.6411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2618    2.1219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -0.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    0.8916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733    3.4875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6274    2.9571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -1.5237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4626    1.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9728    4.3228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9931    3.7923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -0.6772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3588    4.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8283    2.5620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3385    5.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044   -1.3318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346   -0.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649   -1.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6951   -0.3047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9253   -0.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1556   -0.1129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotricosane

>  <INPUT>
DTXSID80895370

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895370

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotricosane

>  <CASRN>
57325-43-6

>  <INCHIKEY>
QGHZNZSVANDDGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodotricosane

>  <SMILES>
CCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C23H32F15I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(39)15-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h16H,2-15H2,1H3

>  <MOLECULAR_FORMULA>
C23H32F15I

>  <AVERAGE_MASS>
720.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
720.13092

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorononadecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.6825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.9595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -2.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -3.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.6385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -2.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -4.0181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -1.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -3.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -4.7117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.0256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -4.1172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -5.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -2.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -4.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -6.0767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6215   -3.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   -5.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929   -4.6786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7699   -5.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0469   -4.5465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3239   -5.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6009   -4.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8779   -5.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1548   -4.2933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4318   -4.9759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7088   -4.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858   -4.8438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2628   -4.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorononadecane

>  <INPUT>
DTXSID90895280

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895280

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorononadecane

>  <CASRN>
109856-51-1

>  <INCHIKEY>
VBBUVVVBWWTFOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorononadecane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H25F15/c1-2-3-4-5-6-7-8-9-10-11-12-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C19H25F15

>  <AVERAGE_MASS>
538.385

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.17167325

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotetradecane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    1.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    2.9980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    3.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    1.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    4.6056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    4.0190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.7590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    5.4094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    4.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    3.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    6.2132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    5.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    4.3666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    7.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    6.4304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3401    5.7461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    6.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601    5.8764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1201    6.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3802    5.9959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402    6.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotetradecane

>  <INPUT>
DTXSID50895241

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895241

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotetradecane

>  <CASRN>
38787-57-4

>  <INCHIKEY>
JEXYDNQJEDESGU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotetradecane

>  <SMILES>
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F15/c1-2-3-4-5-6-7-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C14H15F15

>  <AVERAGE_MASS>
468.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.093422928

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotricosane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -2.6449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -2.0608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -3.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.6502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -2.7441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.0224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -1.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -3.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -4.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -2.0278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -4.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -5.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -2.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -4.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -6.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -3.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269   -5.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5053   -4.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -5.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0620   -4.5624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404   -5.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6188   -4.4302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8971   -5.1135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   -4.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4539   -4.9812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7322   -4.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0106   -4.8600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2890   -4.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5674   -4.7278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8457   -3.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1241   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4025   -3.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotricosane

>  <INPUT>
DTXSID50895322

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895322

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotricosane

>  <CASRN>
57325-44-7

>  <INCHIKEY>
UNLQLBOSUFWFJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotricosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H33F15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C23H33F15

>  <AVERAGE_MASS>
594.493

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
594.234273508

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotridecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    1.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    2.1123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    2.6643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    3.4444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    1.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    3.9965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    4.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    3.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    5.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    6.1087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    4.6326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    6.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    7.4409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    5.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    7.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    8.7731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    7.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    9.3251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   10.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    8.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   10.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7769   10.7293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5570   12.0615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0932   12.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8733   13.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4095   13.5376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotridecane

>  <INPUT>
DTXSID80895234

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895234

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotridecane

>  <CASRN>
169331-74-2

>  <INCHIKEY>
IOYBNVFBNAHBMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotridecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F15/c1-2-3-4-5-6-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C13H13F15

>  <AVERAGE_MASS>
454.223

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.077772864

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-10-iododecane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -0.6734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    0.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.5430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.8029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    0.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -1.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -0.4127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    0.3910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324   -0.8689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8189    1.1947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    2.5848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -0.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787    1.9984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2750    3.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385    2.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228    1.5422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    4.1922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5984    3.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8582    4.4094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    2.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947    4.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-10-iododecane

>  <INPUT>
DTXSID60785169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60785169

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-10-iododecane

>  <CASRN>
49676-71-3

>  <INCHIKEY>
MVOSMHMFUFQGRI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-10-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10H6F15I/c11-4(12,1-2-26)3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-3H2

>  <MOLECULAR_FORMULA>
C10H6F15I

>  <AVERAGE_MASS>
538.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.92747

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-8-iodooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.9292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -1.3439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.5419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.8454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -1.7991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.2601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    1.6474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -0.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.4494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.1951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    1.8641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    3.2514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    0.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004    2.6661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    1.4089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984    4.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0576    3.4681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148    4.2701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556    4.8554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-8-iodooctane

>  <INPUT>
DTXSID00631272

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00631272

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-8-iodooctane

>  <CASRN>
53826-16-7

>  <INCHIKEY>
XNAOJNAVGJFVSG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8,8-Pentadecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H2F15I/c9-2(10,1-3(11,12)24)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2

>  <MOLECULAR_FORMULA>
C8H2F15I

>  <AVERAGE_MASS>
509.985

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.89617

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,8-Tetradecafluorooctane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -1.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.5512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.9772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -2.6363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -3.8693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -3.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5899   -1.9347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -4.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639   -3.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -2.6044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -5.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5246   -4.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852   -3.8375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459   -4.5072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,8-Tetradecafluorooctane

>  <INPUT>
DTXSID70593893

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70593893

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8-Tetradecafluorooctane

>  <CASRN>
361532-17-4

>  <INCHIKEY>
XMARUQLFZIUIRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,8-Tetradecafluorooctane

>  <SMILES>
FCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F14/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F14

>  <AVERAGE_MASS>
366.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.008944411

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,11-Icosafluoroundecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    6.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    6.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    7.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    7.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    9.2738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    9.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    9.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   10.8194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   11.6043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   13.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   13.2224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   13.2224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   14.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   14.7680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   14.7680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   16.2412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   17.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   16.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   16.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,11-Icosafluoroundecane

>  <INPUT>
DTXSID80895259

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895259

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,11-Icosafluoroundecane

>  <CASRN>
777931-73-4

>  <INCHIKEY>
HCEMKYFESQSUFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,11-Icosafluoroundecane

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

>  <INCHI_STRING>
InChI=1S/C11H4F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F20

>  <AVERAGE_MASS>
516.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
515.999363389

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluoro-7-iodotetradecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    0.7845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    2.3534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.4270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    2.4270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.9224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -1.3483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    3.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    3.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    5.4913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -1.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -2.7702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    5.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    5.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    7.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -2.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -2.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -4.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    7.1338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    7.1338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    8.6292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -4.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -4.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -5.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    8.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    8.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   10.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -5.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -5.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -7.0358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   11.7671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   10.2717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   10.2717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -6.9622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -6.9622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -8.4576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -9.8795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -8.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -8.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluoro-7-iodotetradecane

>  <INPUT>
DTXSID30895401

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895401

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluoro-7-iodotetradecane

>  <CASRN>
53638-11-2

>  <INCHIKEY>
VNKUHJSRWROOHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluoro-7-iodotetradecane

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

>  <INCHI_STRING>
InChI=1/C14H3F26I/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2(41)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h2H,1H2

>  <MOLECULAR_FORMULA>
C14H3F26I

>  <AVERAGE_MASS>
792.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
791.88643

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    7.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    7.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    9.2751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    9.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    9.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   10.8209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   11.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   13.1518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   13.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   13.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   14.6976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   14.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   14.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   16.2435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   16.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   16.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   17.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   17.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   17.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   19.3352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   19.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   19.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   20.8810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   22.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   20.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   20.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

>  <INPUT>
DTXSID00895332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895332

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

>  <CASRN>
53749-64-7

>  <INCHIKEY>
ZPTLSCUEQZRKEY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14H4F26/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2-4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h1-2H2

>  <MOLECULAR_FORMULA>
C14H4F26

>  <AVERAGE_MASS>
666.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
665.989782367

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,9-Hexadecafluoro-8-iodononane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -2.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -2.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -0.7378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -3.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -1.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.1022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -2.5084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.4313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    0.9421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -1.6685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.7820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -0.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    1.2485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.6219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    2.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245    0.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.4618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920    2.9283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    3.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    1.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    4.3017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,9-Hexadecafluoro-8-iodononane

>  <INPUT>
DTXSID20730539

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20730539

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,9-Hexadecafluoro-8-iodononane

>  <CASRN>
922524-02-5

>  <INCHIKEY>
LASSFECWGDYERA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,9-Hexadecafluoro-8-iodononane

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

>  <INCHI_STRING>
InChI=1S/C9H3F16I/c10-3(11,1-2(26)4(12,13)14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)25/h2H,1H2

>  <MOLECULAR_FORMULA>
C9H3F16I

>  <AVERAGE_MASS>
542.002

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
541.9024

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10-iododecane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.1302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.9331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    0.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    1.0525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    2.4414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660   -0.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.8554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    3.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    0.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    2.6584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    4.0472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4942    1.3997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0692    3.4613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    4.8502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7528    2.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3279    4.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115    3.0056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250    5.6531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866    5.0672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8452    5.8701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2593    3.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836    6.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10-iododecane

>  <INPUT>
DTXSID30784341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30784341

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10-iododecane

>  <CASRN>
38565-61-6

>  <INCHIKEY>
VRCPRBGZFGTRGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10H8F13I/c11-5(12,3-1-2-4-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8F13I

>  <AVERAGE_MASS>
502.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.94631

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-methoxyhexane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.3367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.0102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    4.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    3.3117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    5.3469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    6.1297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    4.6605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    6.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    7.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    5.9852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    8.0204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    8.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    7.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    9.3572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    9.4294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-methoxyhexane

>  <INPUT>
DTXSID10895469

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895469

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-methoxyhexane

>  <CASRN>
226909-72-4

>  <INCHIKEY>
BRWBDEIUJSDQGV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-methoxyhexane

>  <SMILES>
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13O/c1-21-7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C7H3F13O

>  <AVERAGE_MASS>
350.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-methyl-7-nitrooctane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -1.3753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -1.3753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.8257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -2.8257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -4.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -5.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -7.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -7.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.7021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -8.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -8.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251  -10.1525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001  -11.6029   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252  -10.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255  -10.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377  -12.3280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880  -12.3280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  2  21   1  25  -1
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-methyl-7-nitrooctane

>  <INPUT>
DTXSID90895669

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895669

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-methyl-7-nitrooctane

>  <CASRN>
84108-41-8

>  <INCHIKEY>
ITHGUKYRCZMXFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-methyl-7-nitrooctane

>  <SMILES>
CC(C)([N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F13NO2/c1-3(2,23(24)25)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H3

>  <MOLECULAR_FORMULA>
C9H6F13NO2

>  <AVERAGE_MASS>
407.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.019094556

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-pentadecene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.8064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.4577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    3.0077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    2.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    3.8142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    3.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    1.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    4.6206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    4.0321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    2.7680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    5.4270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    4.8385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    6.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    5.6450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130    4.9693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771    5.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6412    5.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054    5.9065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1695    5.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4336    6.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6977    5.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619    6.1572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-pentadecene

>  <INPUT>
DTXSID10895429

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895429

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-pentadecene

>  <CASRN>
1980786-99-9

>  <INCHIKEY>
OLZXZQQEKJLLNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadec-7-ene

>  <SMILES>
CCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H17F13/c1-2-3-4-5-6-7-8-9-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8-9H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C15H17F13

>  <AVERAGE_MASS>
444.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
444.112266666

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,8-dimethoxyoctane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.7017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.4034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.6011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.0605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.1051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -0.7622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -3.3028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.8068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -1.4639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -4.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145   -3.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008   -2.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -4.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0573   -4.2101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8437   -2.8673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3557   -5.4079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4002   -4.9118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7431   -4.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0860   -4.8271   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8157   -2.5769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4289   -4.0408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1586   -1.7905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,8-dimethoxyoctane

>  <INPUT>
DTXSID30379852

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379852

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,8-dimethoxyoctane

>  <CASRN>
142502-76-9

>  <INCHIKEY>
BYPGRUVLTPMKIS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,8-dimethoxyoctane

>  <SMILES>
COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC

>  <INCHI_STRING>
InChI=1S/C10H9F13O2/c1-24-4(25-2)3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F13O2

>  <AVERAGE_MASS>
408.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.6553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.6976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -2.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.9659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -0.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -3.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -2.6212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -1.2683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -3.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -3.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465   -1.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -4.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -3.9318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8993   -2.5789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -5.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4701   -4.5871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229   -3.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1758   -4.4602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5287   -3.6781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8815   -4.3334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2344   -3.5513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5873   -4.2066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9401   -3.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane

>  <INPUT>
DTXSID60659230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60659230

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane

>  <CASRN>
1193009-93-6

>  <INCHIKEY>
IMLHOIBHVRYUCZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane

>  <SMILES>
CCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H15F13O/c1-2-3-4-6-27-7-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C13H15F13O

>  <AVERAGE_MASS>
434.241

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.091531222

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-en-1-yl)oxy]octane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -4.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -3.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156   -2.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -5.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -3.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -4.4684   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5535   -3.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9088   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2642   -3.5578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-en-1-yl)oxy]octane

>  <INPUT>
DTXSID70544062

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70544062

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-en-1-yl)oxy]octane

>  <CASRN>
103628-86-0

>  <INCHIKEY>
GPVGUNIIVWJTLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-en-1-yl)oxy]octane

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

>  <INCHI_STRING>
InChI=1S/C11H9F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C11H9F13O

>  <AVERAGE_MASS>
404.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.044581029

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-yn-1-yl)oxy]octane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -1.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -1.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -2.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -4.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -4.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -5.7303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -5.7303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -7.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -7.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -8.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -8.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -8.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255  -10.1594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143  -10.8850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893  -12.3364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781  -13.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532  -14.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283  -15.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-yn-1-yl)oxy]octane

>  <INPUT>
DTXSID80895572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895572

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-yn-1-yl)oxy]octane

>  <CASRN>
1334419-24-7

>  <INCHIKEY>
UHVIBVXXGUDLQH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(prop-2-yn-1-yl)oxy]octane

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

>  <INCHI_STRING>
InChI=1S/C11H7F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1H,3-5H2

>  <MOLECULAR_FORMULA>
C11H7F13O

>  <AVERAGE_MASS>
402.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
402.028930964

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodododecane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -2.0774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -2.0774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -1.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -1.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -2.4613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662   -1.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    0.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.6371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    0.4290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323   -1.0387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -0.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.2758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    2.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    2.1113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9711    0.8807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    3.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469    2.9468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775    3.7936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.7161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    4.3130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodododecane

>  <INPUT>
DTXSID80382179

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382179

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodododecane

>  <CASRN>
120695-82-1

>  <INCHIKEY>
BEQLOSVHRBTANS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodododecane

>  <SMILES>
CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H12F13I

>  <AVERAGE_MASS>
530.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
529.97761

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodoheptadecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    2.3845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.3845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.6803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.6803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    0.4571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    3.0516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.9637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    2.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    2.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    0.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    1.7791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -0.9760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -0.4695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    2.5821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -1.6926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7341    0.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3024   -1.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    1.8779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5858   -2.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055    0.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6738   -1.9026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    2.6810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0452   -2.6192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9572   -3.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4769   -0.5313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109    1.9768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    2.7798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodoheptadecane

>  <INPUT>
DTXSID30895305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895305

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodoheptadecane

>  <CASRN>
207122-01-8

>  <INCHIKEY>
CMOHQCMNURTYAP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodoheptadecane

>  <SMILES>
CCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H22F13I/c1-2-3-4-5-6-7-8-9-11(31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h11H,2-10H2,1H3

>  <MOLECULAR_FORMULA>
C17H22F13I

>  <AVERAGE_MASS>
600.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
600.05586

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodohexadecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.0595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -2.0595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -1.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -2.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.1350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -0.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.8682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.9791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473   -0.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    1.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    1.2830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660   -1.6769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    0.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348    2.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380    2.1158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927   -0.8441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708    0.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    3.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5997    2.9486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9615    3.7814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4325    1.7219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583    4.3103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460   -0.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodohexadecane

>  <INPUT>
DTXSID70895304

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895304

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodohexadecane

>  <CASRN>
207122-00-7

>  <INCHIKEY>
UOAVDNYZEXTDOI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodohexadecane

>  <SMILES>
CCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H20F13I/c1-2-3-4-5-6-7-8-10(30)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,2-9H2,1H3

>  <MOLECULAR_FORMULA>
C16H20F13I

>  <AVERAGE_MASS>
586.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.04021

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctadecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.0939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.0939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.2608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.2608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -2.4879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.1013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870   -1.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.4053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -1.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -0.8218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    1.7674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783    1.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677   -1.7336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    0.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141    2.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2404    2.0826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948   -0.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0847    0.8556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6026    2.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -1.5535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9647    3.7600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4356    1.6999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9496    4.2891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7489   -0.7205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760   -1.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2030   -0.5516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctadecane

>  <INPUT>
DTXSID80895315

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895315

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctadecane

>  <CASRN>
125081-35-8

>  <INCHIKEY>
CKPASNHKFRKQAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctadecane

>  <SMILES>
CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H24F13I/c1-2-3-4-5-6-7-8-9-10-12(32)11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h12H,2-11H2,1H3

>  <MOLECULAR_FORMULA>
C18H24F13I

>  <AVERAGE_MASS>
614.274

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
614.07151

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodotetradecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -2.0696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.0696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -1.2260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.2260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.1350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -2.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.3937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -1.8896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.4387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -1.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.7996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -0.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -1.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    2.1145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332   -0.8548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408    0.8886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448    3.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    2.9356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    3.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668    1.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    4.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodotetradecane

>  <INPUT>
DTXSID80546557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80546557

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodotetradecane

>  <CASRN>
109574-84-7

>  <INCHIKEY>
GVWXUPPPAHSALU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodotetradecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C14H16F13I

>  <AVERAGE_MASS>
558.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.00891

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-isocyanatooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    1.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    2.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    2.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    1.9830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    3.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    4.0020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    4.7832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    5.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    4.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    6.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    6.6700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    5.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    7.4512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    8.0040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    7.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    8.7852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    9.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   10.6721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   12.0061   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907   12.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6290   12.1503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-isocyanatooctane

>  <INPUT>
DTXSID40895639

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895639

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-isocyanatooctane

>  <CASRN>
142010-49-9

>  <INCHIKEY>
BYGOEEHSQCEGHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-isocyanatooctane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=C=O

>  <INCHI_STRING>
InChI=1S/C9H4F13NO/c10-4(11,1-2-23-3-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F13NO

>  <AVERAGE_MASS>
389.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.008529872

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -4.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -3.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156   -2.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -5.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -3.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -4.4684   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5535   -3.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9088   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2642   -3.5578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane

>  <INPUT>
DTXSID50659229

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50659229

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane

>  <CASRN>
1193010-01-3

>  <INCHIKEY>
OBQBCHMEIBSHBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane

>  <SMILES>
CCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H11F13O

>  <AVERAGE_MASS>
406.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.060231093

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-iodononane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -0.6730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.5427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    0.2605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -0.9987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    1.0638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    2.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689   -0.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    1.8670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    3.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    0.6079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    2.6703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    4.0597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872    1.4111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    3.4736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    2.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    4.8630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    4.2768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    5.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056    3.0177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293    5.6663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-iodononane

>  <INPUT>
DTXSID60535646

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60535646

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-iodononane

>  <CASRN>
89889-20-3

>  <INCHIKEY>
DBWLHXGWJWZTDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-iodononane

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

>  <INCHI_STRING>
InChI=1S/C9H6F13I/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-3H2

>  <MOLECULAR_FORMULA>
C9H6F13I

>  <AVERAGE_MASS>
488.031

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.93066

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodecane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.6578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.8886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.7003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.9735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -0.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -3.2042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -2.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -1.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -3.2891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5756   -1.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -4.5199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485   -3.9469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337   -2.5888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907   -5.1777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5066   -4.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8647   -3.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2228   -4.4774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5808   -3.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodecane

>  <INPUT>
DTXSID70611905

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70611905

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodecane

>  <CASRN>
154478-86-1

>  <INCHIKEY>
MKVVMPBOVPRQNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodecane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F13/c1-2-3-4-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C10H9F13

>  <AVERAGE_MASS>
376.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.049666409

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexacosane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.6504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -1.8671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.6923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    0.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -1.9615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -0.6189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -3.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.6119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -1.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -3.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -3.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4895   -1.9196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -4.4790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560   -3.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8322   -2.5804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3951   -5.1399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -4.5734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7413   -3.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0840   -4.4476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4266   -3.6713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7693   -4.3217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1119   -3.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4546   -4.2063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7973   -3.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1399   -4.0909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4826   -3.3147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8253   -3.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1679   -3.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5106   -3.8392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8532   -3.0629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1959   -3.7133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5386   -2.9371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.8812   -3.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2239   -2.8217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5665   -3.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.9092   -2.7063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexacosane

>  <INPUT>
DTXSID40837332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40837332

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexacosane

>  <CASRN>
825651-73-8

>  <INCHIKEY>
XJKXILISVXBXKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H41F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C26H41F13

>  <AVERAGE_MASS>
600.593

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
600.300067439

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadecane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -1.3085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.9628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -0.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -3.1869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -2.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839   -1.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537   -3.2713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346   -1.9206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -4.4955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045   -3.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854   -2.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -5.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4552   -4.5799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8060   -3.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1567   -4.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5075   -3.6723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8582   -4.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2090   -3.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5597   -4.2000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9105   -3.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2612   -4.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6120   -3.2924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadecane

>  <INPUT>
DTXSID20163727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20163727

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadecane

>  <CASRN>
147492-59-9

>  <INCHIKEY>
FEBCMJRMESQQMH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadecane

>  <SMILES>
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C16H21F13

>  <AVERAGE_MASS>
460.323

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.143566795

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.8736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.3052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.5262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.9578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -0.6105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -3.1788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893   -2.6104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682   -1.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -3.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -3.2630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840   -4.4840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0839   -3.9156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8628   -2.5683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313   -5.1366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312   -4.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7785   -3.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1259   -4.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4732   -3.6630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8205   -4.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1678   -3.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5151   -4.1893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8625   -3.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2098   -4.0630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5571   -3.2841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9044   -3.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2517   -3.1578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5990   -3.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9464   -3.0315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane

>  <INPUT>
DTXSID10381978

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10381978

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane

>  <CASRN>
154628-00-9

>  <INCHIKEY>
BREOHRVZEZMFOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane

>  <SMILES>
CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H29F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C20H29F13

>  <AVERAGE_MASS>
516.431

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
516.206167053

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentacosane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.8107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    2.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.6213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.3506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.0235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    2.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    1.1612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    3.8342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    3.2426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.9719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    4.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    4.0533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    2.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    4.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    3.5932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    6.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953    5.6746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    4.9844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4368    5.7951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7075    5.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9783    5.9156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490    5.2254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5198    6.0361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7905    5.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0613    6.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3320    5.4664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6028    6.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8735    5.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443    6.4085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4150    5.7293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6858    6.5400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9565    5.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2273    6.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4981    5.9703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7688    6.7810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentacosane

>  <INPUT>
DTXSID30895320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895320

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentacosane

>  <CASRN>
863126-44-7

>  <INCHIKEY>
UDLCDYBILHMVLL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H39F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h2-19H2,1H3

>  <MOLECULAR_FORMULA>
C25H39F13

>  <AVERAGE_MASS>
586.566

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.284417375

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.6548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -1.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.3097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.5349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.9645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.6126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -3.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -2.6300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894   -1.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -3.8552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7597   -3.2848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413   -1.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -4.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1117   -3.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8933   -2.5877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4463   -5.1649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4636   -4.5945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8156   -3.8129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1675   -4.4783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5195   -3.6967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8714   -4.3516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2234   -3.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5753   -4.2248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9273   -3.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2792   -4.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadecane

>  <INPUT>
DTXSID40765262

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40765262

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadecane

>  <CASRN>
113659-13-5

>  <INCHIKEY>
QWZCZTUZNTVRGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H19F13/c1-2-3-4-5-6-7-8-9-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C15H19F13

>  <AVERAGE_MASS>
446.296

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.127916731

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetracosane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.8699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.6933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -2.5212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.9540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114   -0.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -3.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -1.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273   -3.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -3.2566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007   -1.9119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -4.4752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -3.9079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8454   -2.5633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4167   -5.1265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -4.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7573   -3.7819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1020   -4.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4466   -3.6558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7913   -4.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1359   -3.5297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4806   -4.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8253   -3.4037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1699   -4.0550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5146   -3.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8593   -3.9289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2039   -3.1516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5486   -3.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8932   -3.0255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2379   -3.6768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5826   -2.8994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.9272   -3.5507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2719   -2.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetracosane

>  <INPUT>
DTXSID10776885

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10776885

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetracosane

>  <CASRN>
154628-01-0

>  <INCHIKEY>
UKFBBTCWDMDAGL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H37F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C24H37F13

>  <AVERAGE_MASS>
572.539

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
572.26876731

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotricosane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.2124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.6210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    0.3505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    3.0229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    2.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.1610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    3.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    3.2420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    1.9715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.6439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525    4.0525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    2.7820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    5.4544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    4.8630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021    3.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    6.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8935    5.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640    4.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345    5.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    5.1149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9755    5.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460    5.2463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5166    6.0568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7871    5.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0576    6.1882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3281    5.5092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5986    6.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8691    5.6406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1396    6.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4101    5.7720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6806    6.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9511    5.9035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2216    6.7140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotricosane

>  <INPUT>
DTXSID10895308

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895308

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotricosane

>  <CASRN>
863126-43-6

>  <INCHIKEY>
SUWPKSRVVDLYGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotricosane

>  <SMILES>
CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H35F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-17H2,1H3

>  <MOLECULAR_FORMULA>
C23H35F13

>  <AVERAGE_MASS>
558.512

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.253117246

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotridecane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    2.4146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    3.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.9578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    4.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    4.0244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.7627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    5.4166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    4.8292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445    3.5675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    6.2214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318    5.6341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935    4.9489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    5.7537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6169    5.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786    5.8734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403    5.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020    6.0039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotridecane

>  <INPUT>
DTXSID50895221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895221

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotridecane

>  <CASRN>
1835249-87-0

>  <INCHIKEY>
OOYUDVCBUIKSAP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotridecane

>  <SMILES>
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H15F13/c1-2-3-4-5-6-7-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C13H15F13

>  <AVERAGE_MASS>
418.242

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
418.096616602

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroundecane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.6076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.6795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -1.2477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.2159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    1.7515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -1.1757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423    0.2879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143    1.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143   -1.1037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779    0.3599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498    1.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -1.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2134    0.4319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2854    1.9675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2854   -0.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7490    0.5039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5168    1.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0524    1.9075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8322    3.2391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3677    3.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroundecane

>  <INPUT>
DTXSID90895205

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895205

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroundecane

>  <CASRN>
1287702-48-0

>  <INCHIKEY>
MXWAWYKEMQNBBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroundecane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F13/c1-2-3-4-5-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H11F13

>  <AVERAGE_MASS>
390.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
390.065316473

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    3.1639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    3.1639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    4.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    6.2553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.2553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    7.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    7.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    9.2743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   10.0592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   11.6049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   11.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   11.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   13.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   13.2231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   13.2231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   14.6964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   14.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   14.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   16.2421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   16.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   16.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   17.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   19.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   17.8603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   17.8603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododecane

>  <INPUT>
DTXSID90895265

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895265

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododecane

>  <CASRN>
1835255-38-3

>  <INCHIKEY>
RVPRLHLWDOJBHQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,8,8,9,9,10,10,11,11,12,12,12-Docosafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12H4F22/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)1-2-4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)34/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4F22

>  <AVERAGE_MASS>
566.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
565.996169715

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.3438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    2.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    2.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.4745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    4.0314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    4.8183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    3.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    5.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    6.1621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    4.6851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    6.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    7.5059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    6.0168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    8.0628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    8.1354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    9.6850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    6.7311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7844    8.2081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3340    8.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570    6.8037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570    9.7577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9296    5.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066    6.8764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    6.0289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9296   11.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   10.6778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066    9.8303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane

>  <INPUT>
DTXSID60895671

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895671

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane

>  <CASRN>
169477-62-7

>  <INCHIKEY>
ODWOZMSHTDFDFA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane

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

>  <INCHI_STRING>
InChI=1S/C9F20O/c10-1(5(17,18)19,6(20,21)22)8(26,27)30-9(28,29)4(15,16)2(11,12)3(13,14)7(23,24)25

>  <MOLECULAR_FORMULA>
C9F20O

>  <AVERAGE_MASS>
504.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.96297788

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-methoxypentane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    2.6737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.4565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.9751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    4.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    4.7933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    3.3240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    5.3473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    6.1302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    4.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    6.6842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    7.4670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    5.9856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    8.0210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2265    8.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-methoxypentane

>  <INPUT>
DTXSID40895412

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895412

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-methoxypentane

>  <CASRN>
181214-74-4

>  <INCHIKEY>
FBPBXYQMWDFSOE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-methoxypentane

>  <SMILES>
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F11O/c1-18-6(16,17)4(11,12)2(7,8)3(9,10)5(13,14)15/h1H3

>  <MOLECULAR_FORMULA>
C6H3F11O

>  <AVERAGE_MASS>
300.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-6-[(prop-2-en-1-yl)oxy]hexane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -4.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -7.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -7.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.6973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -9.4221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119  -10.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990  -11.5839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740  -13.0335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-6-[(prop-2-en-1-yl)oxy]hexane

>  <INPUT>
DTXSID70895546

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895546

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-6-[(prop-2-en-1-yl)oxy]hexane

>  <CASRN>
1516879-68-7

>  <INCHIKEY>
SCLPYRSSWDKFEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-6-[(prop-2-en-1-yl)oxy]hexane

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

>  <INCHI_STRING>
InChI=1S/C9H7F11O/c1-2-3-21-4-5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C9H7F11O

>  <AVERAGE_MASS>
340.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.032124638

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluorodecane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    1.6055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.2461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    0.2157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    1.7493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -1.1742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    0.2876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064    1.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -1.1023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6681    0.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400    1.8931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -1.0304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    0.4313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    1.7613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5142    1.8332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2930    3.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8266    3.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorodecane

>  <INPUT>
DTXSID40895194

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895194

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorodecane

>  <CASRN>
1287702-46-8

>  <INCHIKEY>
PYNBFLPZZOMIKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorodecane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H11F11/c1-2-3-4-5-6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C10H11F11

>  <AVERAGE_MASS>
340.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.068510147

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroheptane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    2.6737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.4565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.9751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    4.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    4.7933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    3.3240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    5.3473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    6.1302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    4.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    6.6842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    7.4670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    5.9856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    8.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2265    8.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroheptane

>  <INPUT>
DTXSID80895173

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895173

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroheptane

>  <CASRN>
503189-10-4

>  <INCHIKEY>
ADXRMDFVKSPFQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroheptane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F11/c1-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F11

>  <AVERAGE_MASS>
298.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.021559954

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluorooctane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    1.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.3217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.2496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.2163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    1.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -1.1775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1519    0.2884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    1.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -1.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    0.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620    1.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620   -1.0333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2279    0.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0089    1.7663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469    1.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorooctane

>  <INPUT>
DTXSID70895187

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895187

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorooctane

>  <CASRN>
1645298-12-9

>  <INCHIKEY>
JPCSERNSJZWYPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluorooctane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F11/c1-2-3-4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F11

>  <AVERAGE_MASS>
312.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.037210018

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoropentane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -1.2316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -1.9532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.6546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -3.1848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -3.6949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -2.8863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -4.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -4.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -4.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -5.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -6.1582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -7.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -6.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoropentane

>  <INPUT>
DTXSID50895160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895160

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoropentane

>  <CASRN>
375-61-1

>  <INCHIKEY>
WXFBZGUXZMEPIR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoropentane

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

>  <INCHI_STRING>
InChI=1S/C5HF11/c6-1(7)2(8,9)3(10,11)4(12,13)5(14,15)16/h1H

>  <MOLECULAR_FORMULA>
C5HF11

>  <AVERAGE_MASS>
270.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.990259825

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroundecane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    1.3287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    2.1068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    0.6464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    2.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    3.4355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    3.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    4.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    3.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    5.3149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    6.0930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    4.6326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    6.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    7.4217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    5.9613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    7.9724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    8.0442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    9.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    9.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130   10.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8453   10.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroundecane

>  <INPUT>
DTXSID40895199

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895199

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroundecane

>  <CASRN>
1287702-50-4

>  <INCHIKEY>
JNSNOMBEZFGTQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoroundecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F11/c1-2-3-4-5-6-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C11H13F11

>  <AVERAGE_MASS>
354.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.084160212

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,5,6,6,6-Tridecafluoro-5-iodohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.1477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    1.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    3.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    1.7237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.7237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -1.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -1.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -2.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -2.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -4.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -4.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -5.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -7.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -5.5650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -5.5650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,5,6,6,6-Tridecafluoro-5-iodohexane

>  <INPUT>
DTXSID30880115

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880115

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,5,6,6,6-Tridecafluoro-5-iodohexane

>  <CASRN>
355-44-2

>  <INCHIKEY>
JZNOXYXRJDVNOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,6,6,6-Tridecafluoro-5-iodohexane

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

>  <INCHI_STRING>
InChI=1/C6F13I/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13,20)6(17,18)19

>  <MOLECULAR_FORMULA>
C6F13I

>  <AVERAGE_MASS>
445.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.88371

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-10-iododecane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.3406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    3.8929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    3.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    5.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    6.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.0329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    7.5797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    7.0218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    8.5742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    8.6469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    8.6469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   10.1265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   10.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   10.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   11.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   11.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   11.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   13.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   14.7835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   13.3039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   13.3039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-10-iododecane

>  <INPUT>
DTXSID60895212

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895212

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-10-iododecane

>  <CASRN>
272451-64-6

>  <INCHIKEY>
YXBZHGLURYLFOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-10-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10H8F13I/c11-5(12,1-2-24)3-6(13,14)4-7(15,16)8(17,18)9(19,20)10(21,22)23/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8F13I

>  <AVERAGE_MASS>
502.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.94631

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-8-iodooctane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    2.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    1.0631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889    2.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -0.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    1.8658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472    3.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    0.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    2.6685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    4.0570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    1.4102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    3.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    4.2739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391    2.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    4.8597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-8-iodooctane

>  <INPUT>
DTXSID20629515

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20629515

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-8-iodooctane

>  <CASRN>
99325-17-4

>  <INCHIKEY>
SDVKQEYHUIMFIB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,6,6,8,8-Tridecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4F13I/c9-3(10,2-5(13,14)22)1-4(11,12)6(15,16)7(17,18)8(19,20)21/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F13I

>  <AVERAGE_MASS>
474.004

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.91501

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,6,6-Undecafluoro-8-iodooctane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    2.3470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    3.1374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    1.9335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    4.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    3.9157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    5.4723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    5.5452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    5.5452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    7.0288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    7.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    7.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    8.5854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    8.6583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    8.6583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   10.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   11.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   10.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   10.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,6,6-Undecafluoro-8-iodooctane

>  <INPUT>
DTXSID00895195

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895195

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,6,6-Undecafluoro-8-iodooctane

>  <CASRN>
53626-95-2

>  <INCHIKEY>
MRPSASLEFZGUCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,6,6-Undecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H6F11I/c9-4(10,1-2-20)3-5(11,12)6(13,14)7(15,16)8(17,18)19/h1-3H2

>  <MOLECULAR_FORMULA>
C8H6F11I

>  <AVERAGE_MASS>
438.023

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
437.93385

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoro-6-iodoheptane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -2.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -3.5393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.6656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    1.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    1.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.2331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    3.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    4.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.8742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.8742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    6.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    7.9359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoro-6-iodoheptane

>  <INPUT>
DTXSID20895197

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895197

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoro-6-iodoheptane

>  <CASRN>
935553-88-1

>  <INCHIKEY>
CAANKOCZJQMYMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoro-6-iodoheptane

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

>  <INCHI_STRING>
InChI=1/C7H3F12I/c8-3(9,1-2(20)4(10,11)12)5(13,14)6(15,16)7(17,18)19/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F12I

>  <AVERAGE_MASS>
441.986

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.90878

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoroheptane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    3.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    3.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    4.6361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    4.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    4.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    6.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    6.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    7.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    8.4996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   10.0450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   11.5903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   10.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   10.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoroheptane

>  <INPUT>
DTXSID90895184

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895184

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoroheptane

>  <CASRN>
503189-11-5

>  <INCHIKEY>
RDTOHVCWSKMGDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,7-Dodecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7H4F12/c8-3(9,1-2-4(10,11)12)5(13,14)6(15,16)7(17,18)19/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F12

>  <AVERAGE_MASS>
316.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.012138085

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluoro-5-iodooctane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    2.3399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.4130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.4130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    3.8998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    3.9729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    3.9729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    5.4597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -2.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    5.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    5.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    7.0196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -4.1557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -2.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -2.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    8.5795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    7.0927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    7.0927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluoro-5-iodooctane

>  <INPUT>
DTXSID40895215

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895215

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluoro-5-iodooctane

>  <CASRN>
935553-89-2

>  <INCHIKEY>
XKABHVVVNXLIEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluoro-5-iodooctane

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

>  <INCHI_STRING>
InChI=1/C8H3F14I/c9-3(10,7(17,18)19)1-2(23)4(11,12)5(13,14)6(15,16)8(20,21)22/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F14I

>  <AVERAGE_MASS>
491.994

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
491.90559

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluorooctane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    3.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    3.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    4.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    4.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    4.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    6.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    6.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    6.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    7.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    8.5108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   10.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   10.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   10.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   11.6013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   13.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   11.6737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   11.6737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluorooctane

>  <INPUT>
DTXSID10895202

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895202

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluorooctane

>  <CASRN>
343627-66-7

>  <INCHIKEY>
CNYBSNUPKFWYHL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,8-Tetradecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4F14/c9-3(10,1-2-4(11,12)7(17,18)19)5(13,14)6(15,16)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F14

>  <AVERAGE_MASS>
366.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.008944411

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,11-Eicosafluoro-5-undecene
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.6854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.7192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    2.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    4.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    4.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    3.3934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    5.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    6.2700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    4.7530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    6.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.8655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    8.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    9.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194    7.5846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    9.5847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   10.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    8.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   10.9444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284   11.7759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128   10.2926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   12.3040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688   13.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   11.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139   13.6636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   15.0232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   14.4951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   13.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,11-Eicosafluoro-5-undecene

>  <INPUT>
DTXSID70895460

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895460

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,11-Eicosafluoro-5-undecene

>  <CASRN>
100508-28-9

>  <INCHIKEY>
MGVUWCOSZAVONX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,11-Icosafluoroundec-5-ene

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

>  <INCHI_STRING>
InChI=1S/C11H2F20/c12-3(13,5(16,17)7(20,21)9(24,25)11(29,30)31)1-2-4(14,15)6(18,19)8(22,23)10(26,27)28/h1-2H

>  <MOLECULAR_FORMULA>
C11H2F20

>  <AVERAGE_MASS>
514.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.983713324

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluoro-6-tetradecene
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.2232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.1491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -2.4465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    0.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -3.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -3.6697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.2965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -2.8666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -4.3864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -4.8930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    1.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -1.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263    0.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -4.1022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -5.5973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -6.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004    1.9523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -1.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    0.4448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -5.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -6.8329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -7.3395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9820    2.0264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9820   -0.9885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4894    0.5190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -6.5363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -8.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -8.5627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0710    0.5931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5636    2.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5636   -0.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -7.7596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -9.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -9.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301  -11.0092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -8.9828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419  -10.4903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluoro-6-tetradecene

>  <INPUT>
DTXSID70895561

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895561

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluoro-6-tetradecene

>  <CASRN>
53638-14-5

>  <INCHIKEY>
RPCHUJWKTVLPOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradec-6-ene

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

>  <INCHI_STRING>
InChI=1S/C14H3F25/c15-3(1-2-4(16,17)6(20,21)11(30,31)13(34,35)36)5(18,19)7(22,23)8(24,25)9(26,27)10(28,29)12(32,33)14(37,38)39/h1H,2H2

>  <MOLECULAR_FORMULA>
C14H3F25

>  <AVERAGE_MASS>
646.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
645.983554172

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-Octadecafluoroundecane-5,7-dione
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.4312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    2.1558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    1.5891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    0.3696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    2.9565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    2.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    3.7450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    3.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    1.9587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    4.5457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    3.9790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    3.2768   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    5.5558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435    6.3443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    5.6421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    7.9211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    7.9950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    7.9950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    9.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    9.5718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    9.5718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   11.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508   11.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   11.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   12.6516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   14.2284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   12.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   12.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-Octadecafluoroundecane-5,7-dione

>  <INPUT>
DTXSID80895673

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895673

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-Octadecafluoroundecane-5,7-dione

>  <CASRN>
261503-82-6

>  <INCHIKEY>
OYJDIUNBPLCGDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-Octadecafluoroundecane-5,7-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H2F18O2/c12-4(13,6(16,17)8(20,21)10(24,25)26)2(30)1-3(31)5(14,15)7(18,19)9(22,23)11(27,28)29/h1H2

>  <MOLECULAR_FORMULA>
C11H2F18O2

>  <AVERAGE_MASS>
508.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.976736238

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(methanesulfonyl)butane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.2392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.3674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.6624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.7906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -1.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.3247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -1.9871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -2.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372   -3.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -1.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -3.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(methanesulfonyl)butane

>  <INPUT>
DTXSID60330471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60330471

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(methanesulfonyl)butane

>  <CASRN>
40630-22-6

>  <INCHIKEY>
UEVZLRBJDKYWDS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(methanesulfonyl)butane

>  <SMILES>
CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O2S/c1-17(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F9O2S

>  <AVERAGE_MASS>
298.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.971003978

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]butane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.2548   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.3846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.7139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -1.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.1298   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.0433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.5961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.0228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.5144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -1.1250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.5408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.6382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -3.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -2.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -3.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -1.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676   -3.9482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.1731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -2.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.8822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553   -0.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -3.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -2.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -3.2343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -1.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282   -3.8076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]butane

>  <INPUT>
DTXSID20330472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20330472

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]butane

>  <CASRN>
29214-37-7

>  <INCHIKEY>
XONFSEOHZGSMJG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]butane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F18O4S2/c10-2(11,6(18,19)20)4(14,15)8(24,25)32(28,29)1-33(30,31)9(26,27)5(16,17)3(12,13)7(21,22)23/h1H2

>  <MOLECULAR_FORMULA>
C9H2F18O4S2

>  <AVERAGE_MASS>
580.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
579.910707826

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-4-prop-1-enylsulfonylbutane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.2450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.3738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.7942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.7084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.5759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -2.0070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -3.2520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952   -2.6725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -3.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -1.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -3.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  3  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-prop-1-enylsulfonylbutane

>  <INPUT>
DTXSID60792479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60792479

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-prop-1-enylsulfonylbutane

>  <CASRN>
66406-80-2

>  <INCHIKEY>
RGKAEHDYNMLWRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(prop-1-ene-1-sulfonyl)butane

>  <SMILES>
CC=CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O2S/c1-2-3-19(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C7H5F9O2S

>  <AVERAGE_MASS>
324.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.986654042

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-4-propoxybutane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -2.4989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -3.1554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -2.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-propoxybutane

>  <INPUT>
DTXSID40627472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40627472

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-propoxybutane

>  <CASRN>
72372-80-6

>  <INCHIKEY>
TVOMDPDLBZJPTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-propoxybutane

>  <SMILES>
CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9O/c1-2-3-17-7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F9O

>  <AVERAGE_MASS>
278.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
278.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-5-[(prop-2-en-1-yl)oxy]pentane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.6983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -1.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.5393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.9679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -3.1952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -2.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -3.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714   -3.3010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256   -2.5181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4799   -3.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8342   -2.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1884   -3.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-[(prop-2-en-1-yl)oxy]pentane

>  <INPUT>
DTXSID30802039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30802039

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-[(prop-2-en-1-yl)oxy]pentane

>  <CASRN>
646063-05-0

>  <INCHIKEY>
DFAVYPDOSQULGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-[(prop-2-en-1-yl)oxy]pentane

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

>  <INCHI_STRING>
InChI=1S/C8H7F9O/c1-2-3-18-4-5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C8H7F9O

>  <AVERAGE_MASS>
290.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-5-hexadecene 1-(perfluorobutyl)-1-dodecene
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.7224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -2.0392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -3.3093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -2.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -3.9734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912   -1.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -3.4141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -4.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -5.5582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208   -4.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909   -5.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -4.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6311   -5.2319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9012   -4.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1713   -5.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -4.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7115   -4.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9816   -4.0201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-hexadecene 1-(perfluorobutyl)-1-dodecene

>  <INPUT>
DTXSID40895295

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895295

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-hexadecene 1-(perfluorobutyl)-1-dodecene

>  <CASRN>
131851-20-2

>  <INCHIKEY>
RAQFLOSJQUOABH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorohexadec-5-ene

>  <SMILES>
CCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H23F9/c1-2-3-4-5-6-7-8-9-10-11-12-13(17,18)14(19,20)15(21,22)16(23,24)25/h11-12H,2-10H2,1H3

>  <MOLECULAR_FORMULA>
C16H23F9

>  <AVERAGE_MASS>
386.346

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.165604208

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-5-octadecene
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.6660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -1.9394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.7477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -1.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.6171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -2.0095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.2830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -0.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.7106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -3.9840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -1.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -3.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -4.8486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -5.5263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444   -4.6617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -5.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913   -4.4748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -5.1524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9383   -4.2878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2118   -4.9655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4853   -4.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7588   -4.7785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0323   -3.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3058   -4.5916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5793   -3.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-octadecene

>  <INPUT>
DTXSID80895350

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895350

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-octadecene

>  <CASRN>
160460-03-7

>  <INCHIKEY>
ZHLCQJIGPWWKTA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorooctadec-5-ene

>  <SMILES>
CCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H27F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3

>  <MOLECULAR_FORMULA>
C18H27F9

>  <AVERAGE_MASS>
414.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.196904336

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(methanesulfinyl)hexane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.4339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.8421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.8421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    1.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    2.4126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.8664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    3.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.6259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    2.7085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    4.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427    3.5506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832    4.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    2.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    4.9277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(methanesulfinyl)hexane

>  <INPUT>
DTXSID80458500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80458500

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(methanesulfinyl)hexane

>  <CASRN>
357604-65-0

>  <INCHIKEY>
WJDLEZALBASYOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(methanesulfinyl)hexane

>  <SMILES>
CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9OS/c1-18(17)3-2-4(8,9)5(10,11)6(12,13)7(14,15)16/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F9OS

>  <AVERAGE_MASS>
310.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.007389486

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.8084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    2.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    3.0150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.3496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    3.8233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.1579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.2335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    4.6317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    1.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    4.0418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.3536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702    4.1620   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    3.4738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4045    4.2821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6717    3.6049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    4.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2060    3.7360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane

>  <INPUT>
DTXSID90895366

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895366

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane

>  <CASRN>
1193009-96-9

>  <INCHIKEY>
YPQSKOKWTZYTCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane

>  <SMILES>
CCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H15F9O/c1-2-3-4-6-21-7-5-8(12,13)9(14,15)10(16,17)11(18,19)20/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C11H15F9O

>  <AVERAGE_MASS>
334.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.09791857

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-[(prop-2-en-1-yl)oxy]hexane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    4.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    4.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905    3.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    4.1660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    3.4899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857    4.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.6098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-[(prop-2-en-1-yl)oxy]hexane

>  <INPUT>
DTXSID60895434

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895434

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-[(prop-2-en-1-yl)oxy]hexane

>  <CASRN>
188298-09-1

>  <INCHIKEY>
PPUCLCTVTJYXOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-[(prop-2-en-1-yl)oxy]hexane

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

>  <INCHI_STRING>
InChI=1S/C9H9F9O/c1-2-4-19-5-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C9H9F9O

>  <AVERAGE_MASS>
304.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.050968377

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-7,7-dimethyloctane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -2.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -3.5393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.0452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.0452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.6656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    1.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    1.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.2331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    3.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    4.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.8742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.8742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    6.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    7.9359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-7,7-dimethyloctane

>  <INPUT>
DTXSID70895228

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895228

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-7,7-dimethyloctane

>  <CASRN>
1464148-69-3

>  <INCHIKEY>
RZXNATDVPGMVHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-7,7-dimethyloctane

>  <SMILES>
CC(C)(C)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H12F9I/c1-6(2,3)5(20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,4H2,1-3H3

>  <MOLECULAR_FORMULA>
C10H12F9I

>  <AVERAGE_MASS>
430.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.984

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododecane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -2.0705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -2.0705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -1.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -1.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    0.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -2.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -0.3960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.8781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -1.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.4526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.0409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    1.8216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -0.7807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    1.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.1271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    0.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.6588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododecane

>  <INPUT>
DTXSID20535647

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20535647

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododecane

>  <CASRN>
40735-32-8

>  <INCHIKEY>
REVTURCVXSGZNE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iododecane

>  <SMILES>
CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F9I/c1-2-3-4-6(20)5-7(11,12)8(13,14)9(15,16)10(17,18)19/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C10H12F9I

>  <AVERAGE_MASS>
430.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.984

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoheptane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    0.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    2.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -0.3242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    1.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    3.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.4862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    2.5310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    3.9149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    3.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    4.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    2.1071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoheptane

>  <INPUT>
DTXSID50601809

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50601809

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoheptane

>  <CASRN>
89889-25-8

>  <INCHIKEY>
IDSZRNIXPFFLFW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoheptane

>  <SMILES>
CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F9I/c1-3(17)2-4(8,9)5(10,11)6(12,13)7(14,15)16/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C7H6F9I

>  <AVERAGE_MASS>
388.015

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.93705

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexadecane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -2.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.5010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -0.4300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.9465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.6636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    0.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    0.4074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.1090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -0.8261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    1.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145    1.2562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -1.7654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838    2.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633    0.0226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581    2.6255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -0.9280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -1.6070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -0.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338   -1.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673   -0.5885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexadecane

>  <INPUT>
DTXSID00895236

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895236

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexadecane

>  <CASRN>
1789721-11-4

>  <INCHIKEY>
ZANMBCLWKBTGQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexadecane

>  <SMILES>
CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H24F9I/c1-2-3-4-5-6-7-8-9-10-12(26)11-13(17,18)14(19,20)15(21,22)16(23,24)25/h12H,2-11H2,1H3

>  <MOLECULAR_FORMULA>
C16H24F9I

>  <AVERAGE_MASS>
514.258

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
514.0779

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoundecane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -2.0819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.0819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -1.2379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.2379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -2.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    0.1238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.3939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -1.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.9678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142   -1.0578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.2829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759   -1.7218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    2.1269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    0.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    2.6446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoundecane

>  <INPUT>
DTXSID60895196

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895196

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoundecane

>  <CASRN>
40735-33-9

>  <INCHIKEY>
ZJRXNPPPEHEXIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodoundecane

>  <SMILES>
CCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H14F9I/c1-2-3-4-5-7(21)6-8(12,13)9(14,15)10(16,17)11(18,19)20/h7H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C11H14F9I

>  <AVERAGE_MASS>
444.123

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.99965

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    4.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    4.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905    3.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    4.1660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    3.4899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857    4.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.6098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane

>  <INPUT>
DTXSID40895316

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895316

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane

>  <CASRN>
1193009-98-1

>  <INCHIKEY>
SWCPWWJLVFIKKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane

>  <SMILES>
CCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F9O/c1-2-4-19-5-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H11F9O

>  <AVERAGE_MASS>
306.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.066618441

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.6398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.8634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    0.7184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -1.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.0786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -2.5032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -1.9195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -0.5613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -3.1431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -2.5593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -1.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -3.7829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -3.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1495   -2.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5078   -3.0196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5751   -4.4340   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8660   -2.1889   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9334   -5.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2243   -2.8288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2916   -5.7136   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5825   -3.4686   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane

>  <INPUT>
DTXSID80784073

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80784073

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane

>  <CASRN>
306976-22-7

>  <INCHIKEY>
OHPLOIJMWHYFKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(N=C=O)N=C=O

>  <INCHI_STRING>
InChI=1S/C9H5F9N2O2/c10-6(11,2-1-5(19-3-21)20-4-22)7(12,13)8(14,15)9(16,17)18/h5H,1-2H2

>  <MOLECULAR_FORMULA>
C9H5F9N2O2

>  <AVERAGE_MASS>
344.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
344.020730876

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoro-8-iodooctane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.6561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    0.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.5291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    0.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    0.9524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058   -1.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -1.0582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101    0.2963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -2.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815   -1.7143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2645   -0.3598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8254   -2.9418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8360   -2.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1905   -3.0265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6190   -1.0159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1799   -3.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoro-8-iodooctane

>  <INPUT>
DTXSID70895182

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895182

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-8-iodooctane

>  <CASRN>
99324-98-8

>  <INCHIKEY>
HUMXDBZLFGYHCC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H8F9I/c9-5(10,3-1-2-4-18)6(11,12)7(13,14)8(15,16)17/h1-4H2

>  <MOLECULAR_FORMULA>
C8H8F9I

>  <AVERAGE_MASS>
402.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.9527

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorodecane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    1.3273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    2.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    0.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.6545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    3.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    3.9818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    4.7590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    3.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    5.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    6.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    4.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    6.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047    6.7081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    8.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125    8.1071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4898    9.4344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0203    9.5061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorodecane

>  <INPUT>
DTXSID00895170

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895170

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorodecane

>  <CASRN>
1190430-19-3

>  <INCHIKEY>
YGGBKWYCPRYWRI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorodecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F9/c1-2-3-4-5-6-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H13F9

>  <AVERAGE_MASS>
304.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.087353886

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorodocosane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -0.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -1.9684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.7299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.3712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.6540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -3.3507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -2.7535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -4.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -1.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -3.4391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -2.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -3.3064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2621   -2.4881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449   -3.1737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277   -2.3554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -3.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932   -2.2227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760   -2.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587   -2.0900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2415   -2.7756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5243   -1.9573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8070   -2.6429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0898   -1.8246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3726   -2.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6553   -1.6919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9381   -2.3886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2209   -1.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorodocosane

>  <INPUT>
DTXSID60895232

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895232

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorodocosane

>  <CASRN>
133310-70-0

>  <INCHIKEY>
OJIAEXACITVMDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorodocosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H37F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23,24)20(25,26)21(27,28)22(29,30)31/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C22H37F9

>  <AVERAGE_MASS>
472.524

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
472.275154658

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorododecan-5-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    2.2127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.6344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    3.0299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    2.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    3.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    3.2688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    4.6643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    2.0241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    4.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    5.6952   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    3.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126    4.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572    3.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019    4.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4465    3.5705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6912    4.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    3.6711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorododecan-5-ol

>  <INPUT>
DTXSID20895319

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895319

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorododecan-5-ol

>  <CASRN>
131294-52-5

>  <INCHIKEY>
UURKBNXZEIUWQO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorododecan-5-ol

>  <SMILES>
CCCCCCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H17F9O/c1-2-3-4-5-6-7-8(22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C12H17F9O

>  <AVERAGE_MASS>
348.253

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.113568634

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorododecane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.9612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -2.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -4.0105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -1.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.4266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -2.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -3.2944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246   -2.4790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -3.1621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7808   -2.3468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0589   -3.0409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -2.2256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorododecane

>  <INPUT>
DTXSID40895179

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895179

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorododecane

>  <CASRN>
69125-79-7

>  <INCHIKEY>
XUFPCAMLAPZMPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorododecane

>  <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H17F9/c1-2-3-4-5-6-7-8-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-8H2,1H3

>  <MOLECULAR_FORMULA>
C12H17F9

>  <AVERAGE_MASS>
332.254

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.118654014

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoroheptane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.6803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -1.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    1.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    1.7643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoroheptane

>  <INPUT>
DTXSID10895161

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895161

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroheptane

>  <CASRN>
154381-51-8

>  <INCHIKEY>
MDZDBKLCYXUTQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroheptane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F9

>  <AVERAGE_MASS>
262.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.040403692

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorohexadecane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -0.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.9628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -1.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -2.6575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -2.0620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -3.3412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.7567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -4.0359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -1.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -3.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -2.6354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539   -3.3191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2330   -2.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121   -3.1978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912   -2.3818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704   -3.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3495   -2.2605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6286   -2.9442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9077   -2.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1869   -2.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4660   -2.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorohexadecane

>  <INPUT>
DTXSID50895201

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895201

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorohexadecane

>  <CASRN>
106873-68-1

>  <INCHIKEY>
PEUFNQDFGAXIBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorohexadecane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H25F9/c1-2-3-4-5-6-7-8-9-10-11-12-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C16H25F9

>  <AVERAGE_MASS>
388.362

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.181254272

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorohexane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.6586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.5494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -3.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -2.6450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248   -1.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -3.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -3.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -2.5175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorohexane

>  <INPUT>
DTXSID20459495

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20459495

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorohexane

>  <CASRN>
38436-17-8

>  <INCHIKEY>
RTGGFPLAKRCINA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorohexane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F9

>  <AVERAGE_MASS>
248.092

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
248.024753628

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoroicosane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -0.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.9675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -2.6528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -2.0559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -3.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -0.6411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -2.7522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -4.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140   -1.3374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -3.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -2.6196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -3.3049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2574   -2.4870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396   -3.1723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1039   -3.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3861   -2.2217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6682   -2.9180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9504   -2.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2326   -2.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5148   -1.9675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7969   -2.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0791   -1.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3613   -2.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6435   -1.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoroicosane

>  <INPUT>
DTXSID10895227

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895227

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroicosane

>  <CASRN>
133310-69-7

>  <INCHIKEY>
JXIKOKQJJJIZMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroicosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H33F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C20H33F9

>  <AVERAGE_MASS>
444.47

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
444.24385453

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorononane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.0718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.6031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -1.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    1.6749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -1.2442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.2153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    1.7467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255    0.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    1.8185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973   -1.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568    0.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4345    1.6869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9659    1.7587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7435    3.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2749    3.1584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorononane

>  <INPUT>
DTXSID70895167

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895167

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorononane

>  <CASRN>
1190430-21-7

>  <INCHIKEY>
GYDMBTYTWYNRGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorononane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F9/c1-2-3-4-5-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H11F9

>  <AVERAGE_MASS>
290.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.071703821

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorooctadecane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.6845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -1.9652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.6607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -2.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -3.3452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.7601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -4.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -1.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -3.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -2.6276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647   -3.3121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454   -2.4951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5261   -3.1796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8068   -2.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875   -3.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3681   -2.2301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488   -2.9257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295   -2.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2102   -2.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4908   -1.9873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7715   -2.6828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0522   -1.8658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorooctadecane

>  <INPUT>
DTXSID40895210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895210

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorooctadecane

>  <CASRN>
133310-68-6

>  <INCHIKEY>
AFRUDOKTWQGZAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorooctadecane

>  <SMILES>
CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H29F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19,20)16(21,22)17(23,24)18(25,26)27/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C18H29F9

>  <AVERAGE_MASS>
416.416

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
416.212554401

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorooctane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.3312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.6624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    3.4299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.9668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    3.9936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    4.7731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    3.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    5.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    6.1043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    4.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    6.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    6.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123    8.0592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473    8.1311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorooctane

>  <INPUT>
DTXSID50895165

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895165

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorooctane

>  <CASRN>
253342-14-2

>  <INCHIKEY>
DHVISCLQILVWLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorooctane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9/c1-2-3-4-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F9

>  <AVERAGE_MASS>
276.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.056053757

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoropentane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    3.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    3.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    4.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    4.7006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    4.7006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    6.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    6.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    6.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    7.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoropentane

>  <INPUT>
DTXSID00895155

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895155

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoropentane

>  <CASRN>
158118-01-5

>  <INCHIKEY>
RGRJUIGTKHAMBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoropentane

>  <SMILES>
CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9/c1-2(6,7)3(8,9)4(10,11)5(12,13)14/h1H3

>  <MOLECULAR_FORMULA>
C5H3F9

>  <AVERAGE_MASS>
234.065

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
234.009103564

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorotetracosane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -1.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    0.6904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.2972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.5106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.9457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -0.6067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -2.5943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -1.2553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -3.8078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -3.2533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0340   -2.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730   -3.1278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7120   -2.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0510   -3.0023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3900   -2.2282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7290   -2.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0680   -2.1026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4070   -2.7512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7460   -1.9771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0850   -2.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4240   -1.8516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7630   -2.5002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1020   -1.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4410   -2.3851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7800   -1.6110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1190   -2.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4580   -1.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7970   -2.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.1360   -1.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorotetracosane

>  <INPUT>
DTXSID10840257

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10840257

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotetracosane

>  <CASRN>
808758-67-0

>  <INCHIKEY>
URQWBWDZOCEUFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H41F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25,26)22(27,28)23(29,30)24(31,32)33/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C24H41F9

>  <AVERAGE_MASS>
500.578

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.306454787

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorotetradecane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.6839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.9636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -2.6475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -2.0629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -3.3425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -2.7468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -4.0264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -1.3348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -3.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -2.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574   -3.2984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371   -2.4820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -3.1660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7963   -2.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0760   -3.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3556   -2.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6352   -2.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9149   -2.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorotetradecane

>  <INPUT>
DTXSID20895192

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895192

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotetradecane

>  <CASRN>
214196-02-8

>  <INCHIKEY>
DXAWILAHNRJMEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotetradecane

>  <SMILES>
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H21F9/c1-2-3-4-5-6-7-8-9-10-11(15,16)12(17,18)13(19,20)14(21,22)23/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C14H21F9

>  <AVERAGE_MASS>
360.308

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
360.149954143

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluorotridecane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.8088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.4591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    2.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.6176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.3498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    3.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.4265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.1586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    3.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    3.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    1.9674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    4.6343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    4.0441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    3.3664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751    4.1752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430    3.4976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4109    4.3064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    3.6288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466    4.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2145    3.7599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824    4.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluorotridecane

>  <INPUT>
DTXSID30895188

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895188

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotridecane

>  <CASRN>
234433-63-7

>  <INCHIKEY>
UJXMIOVGPWESNH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorotridecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H19F9/c1-2-3-4-5-6-7-8-9-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C13H19F9

>  <AVERAGE_MASS>
346.281

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.134304079

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,4-Nonafluoroundecane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    4.6240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    4.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    3.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    4.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1204    3.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855    4.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505    3.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156    4.4277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,4-Nonafluoroundecane

>  <INPUT>
DTXSID60895176

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895176

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroundecane

>  <CASRN>
1190430-22-8

>  <INCHIKEY>
NKYOHYCHDHBHKM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroundecane

>  <SMILES>
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H15F9/c1-2-3-4-5-6-7-8(12,13)9(14,15)10(16,17)11(18,19)20/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C11H15F9

>  <AVERAGE_MASS>
318.227

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.10300395

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(pentafluoroethoxy)pentane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.7202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.0436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -2.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -2.0405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -3.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -4.5720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -4.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -2.4988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -5.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -5.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -1.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -3.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927   -2.9571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978   -0.2946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -0.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368   -0.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -2.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    0.5128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(pentafluoroethoxy)pentane

>  <INPUT>
DTXSID90533615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90533615

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(pentafluoroethoxy)pentane

>  <CASRN>
92978-07-9

>  <INCHIKEY>
LSIARSWKMVWQLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(pentafluoroethoxy)pentane

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

>  <INCHI_STRING>
InChI=1S/C7F16O/c8-1(9,2(10,11)4(13,14)15)3(12,5(16,17)18)24-7(22,23)6(19,20)21

>  <MOLECULAR_FORMULA>
C7F16O

>  <AVERAGE_MASS>
404.05

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-iodopentane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.9052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -0.5352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.5688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -3.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -3.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.2569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -1.7767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -3.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -2.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -0.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-iodopentane

>  <INPUT>
DTXSID30881304

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881304

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-iodopentane

>  <CASRN>
68158-13-4

>  <INCHIKEY>
AQTLYQKIOQKBFB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-iodopentane

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

>  <INCHI_STRING>
InChI=1/C5F11I/c6-1(7,2(8,9)4(11,12)13)3(10,17)5(14,15)16

>  <MOLECULAR_FORMULA>
C5F11I

>  <AVERAGE_MASS>
395.942

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.8869

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4,5,5,6,6,6-Tridecafluorohexane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -0.6355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.7136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.3268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.5422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -1.9624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -0.6132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -3.1777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965   -2.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -4.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -1.8063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707   -3.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101   -0.4571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -0.9812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439   -0.1561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9310   -2.1965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4592    0.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4,5,5,6,6,6-Tridecafluorohexane

>  <INPUT>
DTXSID40338632

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40338632

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4,5,5,6,6,6-Tridecafluorohexane

>  <CASRN>
1998-67-0

>  <INCHIKEY>
BSJCNKQSUUXNNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,5,5,6,6,6-Tridecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6HF13/c7-1(3(10,11)5(14,15)16)2(8,9)4(12,13)6(17,18)19/h1H

>  <MOLECULAR_FORMULA>
C6HF13

>  <AVERAGE_MASS>
320.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,4-Octafluorobutane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    0.1509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.3077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.7603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.2263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    1.8358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -1.2322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.3018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -0.9430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,4-Octafluorobutane

>  <INPUT>
DTXSID10894957

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10894957

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,4-Octafluorobutane

>  <CASRN>
662-35-1

>  <INCHIKEY>
XALFNZSGFNPWSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4-Octafluorobutane

>  <SMILES>
FCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F8/c5-1-2(6,7)3(8,9)4(10,11)12/h1H2

>  <MOLECULAR_FORMULA>
C4H2F8

>  <AVERAGE_MASS>
202.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
202.002875368

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,5,5,5-Decafluoro-4,4-bis(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.6718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    0.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    1.7467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.2246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.2227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.2994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    0.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.1478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    1.8964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    0.4491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -1.0730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    1.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -2.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -1.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -1.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    3.4933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    2.8446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.8446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4,4-bis(trifluoromethyl)pentane

>  <INPUT>
DTXSID00895216

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895216

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4,4-bis(trifluoromethyl)pentane

>  <CASRN>
29971-79-7

>  <INCHIKEY>
YHENNDIJPANXOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4,4-bis(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C7F16/c8-2(9,3(10,11)7(21,22)23)1(4(12,13)14,5(15,16)17)6(18,19)20

>  <MOLECULAR_FORMULA>
C7F16

>  <AVERAGE_MASS>
388.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-iodo-4-(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.3879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    3.4061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    3.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    2.9455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    1.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    4.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    3.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    4.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    5.1031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-iodo-4-(trifluoromethyl)pentane

>  <INPUT>
DTXSID70371572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70371572

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-iodo-4-(trifluoromethyl)pentane

>  <CASRN>
102780-88-1

>  <INCHIKEY>
PCOHEQOCJXXENZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-iodo-4-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6F13I/c7-2(8,3(9,10)6(17,18)19)1(20,4(11,12)13)5(14,15)16

>  <MOLECULAR_FORMULA>
C6F13I

>  <AVERAGE_MASS>
445.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.88371

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,5,6,6,6-Undecafluoro-4,4,5-tris(trifluoromethyl)hexane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.9111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    2.2541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.0290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    2.5971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    1.3720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.7563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    0.1348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    2.1928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    3.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    2.0458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -1.1025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   -0.3185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.9555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670    2.2663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    3.7609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125    2.3398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    1.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653    3.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    5.3289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    4.8021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    4.3611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,5,6,6,6-Undecafluoro-4,4,5-tris(trifluoromethyl)hexane

>  <INPUT>
DTXSID80826669

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80826669

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,5,6,6,6-Undecafluoro-4,4,5-tris(trifluoromethyl)hexane

>  <CASRN>
86714-23-0

>  <INCHIKEY>
XQSZQLMIDYQHEP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,6,6,6-Undecafluoro-4,4,5-tris(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F20

>  <AVERAGE_MASS>
488.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,14,14,15,17,17,18,20,20,21,21,22,22,22-Octacosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane
Actelion Java MolfileCreator 1.0

 74 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.4751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    2.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.2012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -0.0632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.9272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.4024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.3372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    1.1801   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    0.2318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546   -0.6954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -0.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    1.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -1.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.5058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -1.6016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    2.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5558    0.4636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5769    2.5920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0520    2.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7781    1.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3260    3.8354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4218    1.8123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0405    4.0882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8433    4.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5999    5.3526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9160    0.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1804    3.1821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7916    1.3066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1613    2.2970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4238    3.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1307    1.2012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8587    4.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4794    2.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0349    0.4636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1212    0.0843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8492    3.0767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2285    5.1841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1212    5.5423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5983    4.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0043    4.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4909    6.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3836    6.8910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0925    3.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3569    6.0481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9681    4.1725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4623    2.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3378    3.6668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1482    5.3526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5907    2.3813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4106    6.7013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3283    4.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3493    6.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2842    2.3813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1080    2.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8436    1.0958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5581    1.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3609    1.3487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0965   -0.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5410    0.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7899   -0.2107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6138    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3493   -1.4962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0141   -0.8219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3207    1.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9108   -0.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4050   -1.3276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6905    1.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2805   -0.6322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7537   -1.8545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0602    0.7376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6503   -1.1590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,14,14,15,17,17,18,20,20,21,21,22,22,22-Octacosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane

>  <INPUT>
DTXSID00896526

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896526

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,14,14,15,17,17,18,20,20,21,21,22,22,22-Octacosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane

>  <CASRN>
61098-01-9

>  <INCHIKEY>
CGVSQESGRSXVJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,14,14,15,17,17,18,20,20,21,21,22,22,22-Octacosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane

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

>  <INCHI_STRING>
InChI=1/C22F46O6/c23-1(24,9(33,34)35)17(57,58)71-5(29,13(45,46)47)21(65,66)73-7(31,15(51,52)53)19(61,62)69-3(27,11(39,40)41)4(28,12(42,43)44)70-20(63,64)8(32,16(54,55)56)74-22(67,68)6(30,14(48,49)50)72-18(59,60)2(25,26)10(36,37)38

>  <MOLECULAR_FORMULA>
C22F46O6

>  <AVERAGE_MASS>
1234.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1233.896033218

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,6,6,6-Decafluorohexane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -6.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -7.9674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -9.4183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -7.8924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -7.8924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,6,6,6-Decafluorohexane

>  <INPUT>
DTXSID30895168

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895168

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,6,6,6-Decafluorohexane

>  <CASRN>
188189-52-8

>  <INCHIKEY>
ZCCDIMCOMMCOLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,6-Decafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6H4F10/c7-3(8,1-2-4(9,10)11)5(12,13)6(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4F10

>  <AVERAGE_MASS>
266.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
266.015331759

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooctane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -6.5130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -7.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -7.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -7.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -9.4133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -9.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -9.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127  -10.8634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877  -12.3135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625  -10.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128  -10.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooctane

>  <INPUT>
DTXSID70895203

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895203

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooctane

>  <CASRN>
1835251-92-7

>  <INCHIKEY>
XUTVDVSIZZRSSN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4F14/c9-3(10,5(13,14)7(17,18)19)1-2-4(11,12)6(15,16)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F14

>  <AVERAGE_MASS>
366.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.008944411

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoro-4-undecene
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.3630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.7209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    2.7260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    3.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    2.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    4.0890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    4.9226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    3.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    5.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    5.5196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    6.8827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    7.7050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    6.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    8.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    9.0905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    7.6036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    9.6087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   10.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    8.9328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   10.9717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   11.7940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   10.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   12.3347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   13.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   11.6701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204   13.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   15.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   14.5426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   13.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoro-4-undecene

>  <INPUT>
DTXSID90895462

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895462

>  <PREFERRED_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoro-4-undecene

>  <CASRN>
100603-63-2

>  <INCHIKEY>
OOXRHOFSTJOWRM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoroundec-4-ene

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

>  <INCHI_STRING>
InChI=1S/C11H2F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31/h1-2H

>  <MOLECULAR_FORMULA>
C11H2F20

>  <AVERAGE_MASS>
514.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.983713324

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -1.2454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.4907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.4509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -1.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -2.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.5368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -3.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.2469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -2.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -1.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115   -0.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -3.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   -2.4585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856   -1.0843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256   -3.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane

>  <INPUT>
DTXSID10379294

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379294

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane

>  <CASRN>
107432-46-2

>  <INCHIKEY>
WXGLHUFWWLOFCN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C5F11IO/c6-1(7,2(8,9)10)4(14,15)18-5(16,17)3(11,12)13

>  <MOLECULAR_FORMULA>
C5F11IO

>  <AVERAGE_MASS>
411.941

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.88182

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propan-2-yl]oxy}propane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.7612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    2.8358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.2239   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    0.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.8905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    0.3731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    1.9651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.0696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    0.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -1.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.5224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332   -0.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    2.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -0.3980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -2.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -3.0099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258   -3.7189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -2.2015   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -4.2412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -5.4726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -4.8134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -4.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.5298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -4.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -3.6194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.2388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -4.8507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -4.3283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -5.0372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -2.9477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -5.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propan-2-yl]oxy}propane

>  <INPUT>
DTXSID50896511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896511

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propan-2-yl]oxy}propane

>  <CASRN>
2599-84-0

>  <INCHIKEY>
GKKVHBTVWDBEIN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propan-2-yl]oxy}propane

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

>  <INCHI_STRING>
InChI=1/C11F22O3/c12-1(13)2(14)34-10(30,31)4(17,7(22,23)24)36-11(32,33)5(18,8(25,26)27)35-9(28,29)3(15,16)6(19,20)21

>  <MOLECULAR_FORMULA>
C11F22O3

>  <AVERAGE_MASS>
598.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
597.949613446

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-4,4-bis(trifluoromethyl)hexane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.7011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.9219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    0.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -2.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.1032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.5560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -3.3240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -2.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -4.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722   -1.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -4.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469   -5.2459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6150   -3.2394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481   -5.2459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.7736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -2.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -0.5802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -4.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-4,4-bis(trifluoromethyl)hexane

>  <INPUT>
DTXSID60550319

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60550319

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-4,4-bis(trifluoromethyl)hexane

>  <CASRN>
100646-00-2

>  <INCHIKEY>
LRXFRJILXQOPKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4,4-bis(trifluoromethyl)hexane

>  <SMILES>
CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F13

>  <AVERAGE_MASS>
348.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)butane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    0.7913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.4327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.5949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.3709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    2.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.3986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    3.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    3.2022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.7848   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    5.5884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    4.3644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    6.9608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    5.6626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    7.9623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    9.5449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    8.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    8.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)butane

>  <INPUT>
DTXSID20895435

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895435

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)butane

>  <CASRN>
1184-97-0

>  <INCHIKEY>
ITRARIZTIUSJFX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)butane

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

>  <INCHI_STRING>
InChI=1/C7H3F13O/c8-2(4(11,12)13)5(14,15)21-1-3(9,10)6(16,17)7(18,19)20/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F13O

>  <AVERAGE_MASS>
350.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxy)butane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.3598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.3598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.8679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -2.7938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.7938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -4.2277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -4.2277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -5.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -6.4529   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -7.8868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -8.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -9.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -7.2317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -9.3208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704  -10.5446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -7.9486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595  -10.0254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317  -10.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425  -11.2492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -8.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxy)butane

>  <INPUT>
DTXSID00895413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895413

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxy)butane

>  <CASRN>
647-91-6

>  <INCHIKEY>
YLOUSLWKRLJSPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxy)butane

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

>  <INCHI_STRING>
InChI=1S/C8H4F14O/c9-3(10,5(13,14)7(17,18)19)1-23-2-4(11,12)6(15,16)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F14O

>  <AVERAGE_MASS>
382.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.003859031

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-4-chlorobutane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    1.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.1033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -0.5304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    0.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.7610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -1.1881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -1.8459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165    0.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -2.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-4-chlorobutane

>  <INPUT>
DTXSID00190839

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00190839

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-chlorobutane

>  <CASRN>
374-97-0

>  <INCHIKEY>
SZBKCQKJQAYJJN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-1,1,1,2,2,3,3-heptafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4H2ClF7/c5-1-2(6,7)3(8,9)4(10,11)12/h1H2

>  <MOLECULAR_FORMULA>
C4H2ClF7

>  <AVERAGE_MASS>
218.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
217.9733249

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-5-iododecane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.0939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.0939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -2.4766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.1126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -1.9025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.9456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161   -1.0582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    1.2721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -0.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.7899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783   -1.7224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-5-iododecane

>  <INPUT>
DTXSID40895174

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895174

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iododecane

>  <CASRN>
755-49-7

>  <INCHIKEY>
ALFSYYNBKXKTJH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iododecane

>  <SMILES>
CCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H14F7I/c1-2-3-4-5-7(18)6-8(11,12)9(13,14)10(15,16)17/h7H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H14F7I

>  <AVERAGE_MASS>
394.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.00284

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-5-iodoundecane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -2.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -1.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -1.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -2.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.1235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.4041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -1.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.9540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -1.0663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.2795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.7857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.7958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577   -1.7172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2158   -0.8754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-5-iodoundecane

>  <INPUT>
DTXSID20895172

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895172

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iodoundecane

>  <CASRN>
23885-16-7

>  <INCHIKEY>
NEOGUXPCNJGTPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iodoundecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H16F7I/c1-2-3-4-5-6-8(19)7-9(12,13)10(14,15)11(16,17)18/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C11H16F7I

>  <AVERAGE_MASS>
408.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.01849

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-5-nitroheptan-4-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.3680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.3680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -4.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -4.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -5.7706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -6.4919   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -6.4919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -7.9346   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -5.6835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -8.6559   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -8.6559   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -4.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-5-nitroheptan-4-ol

>  <INPUT>
DTXSID10895646

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895646

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-nitroheptan-4-ol

>  <CASRN>
355-90-8

>  <INCHIKEY>
BWCQJJODWLOTSV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-nitroheptan-4-ol

>  <SMILES>
CCC(C(O)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1/C7H8F7NO3/c1-2-3(15(17)18)4(16)5(8,9)6(10,11)7(12,13)14/h3-4,16H,2H2,1H3

>  <MOLECULAR_FORMULA>
C7H8F7NO3

>  <AVERAGE_MASS>
287.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.4174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -2.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -2.4748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    0.1125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.9236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -3.7010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.6311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -3.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.4737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.5411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.5287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.9562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -1.0799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.7987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    1.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    1.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    2.1149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.0450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.6323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

>  <INPUT>
DTXSID00895317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895317

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

>  <CASRN>
123629-50-5

>  <INCHIKEY>
HVZLGRLQYFSTSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

>  <SMILES>
CCCCC(I)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H12F13I

>  <AVERAGE_MASS>
530.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
529.97761

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoro-7-iodoheptane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.6552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.1268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.5284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.2536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7633   -0.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.9511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -1.0568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8980    0.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -2.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686   -1.7120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8213   -2.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506   -0.3593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8134   -2.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoro-7-iodoheptane

>  <INPUT>
DTXSID50662975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50662975

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoro-7-iodoheptane

>  <CASRN>
2967-60-4

>  <INCHIKEY>
MGAFZAISKPGHKL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-7-iodoheptane

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

>  <INCHI_STRING>
InChI=1S/C7H8F7I/c8-5(9,3-1-2-4-15)6(10,11)7(12,13)14/h1-4H2

>  <MOLECULAR_FORMULA>
C7H8F7I

>  <AVERAGE_MASS>
352.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.95589

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluorododecane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    2.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    1.6189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.0190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    3.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    1.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    3.2378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444    2.5487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132    3.3581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821    2.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510    3.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199    2.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    3.5988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576    2.9097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2265    3.7191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluorododecane

>  <INPUT>
DTXSID10895166

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895166

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluorododecane

>  <CASRN>
69125-78-6

>  <INCHIKEY>
GCGLJPKSBPQKMM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorododecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H19F7/c1-2-3-4-5-6-7-8-9-10(13,14)11(15,16)12(17,18)19/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C12H19F7

>  <AVERAGE_MASS>
296.273

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.137497753

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoroheptan-4-one
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -6.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -6.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -7.9803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -8.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoroheptan-4-one

>  <INPUT>
DTXSID10895222

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895222

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoroheptan-4-one

>  <CASRN>
425-22-9

>  <INCHIKEY>
UFFMDNJCTCOCIX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoroheptan-4-one

>  <SMILES>
CCCC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c1-2-3-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoroheptane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    0.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    2.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    3.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.1547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    3.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    2.5490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.3551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    2.6797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoroheptane

>  <INPUT>
DTXSID60599647

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60599647

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoroheptane

>  <CASRN>
152076-35-2

>  <INCHIKEY>
YHNUMBKYLJWTIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoroheptane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F7/c1-2-3-4-5(8,9)6(10,11)7(12,13)14/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C7H9F7

>  <AVERAGE_MASS>
226.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.059247431

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluorohexane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -6.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -7.9811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluorohexane

>  <INPUT>
DTXSID80895153

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895153

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluorohexane

>  <CASRN>
678-98-8

>  <INCHIKEY>
XMEPUXUKDYDDDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorohexane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H7F7/c1-2-3-4(7,8)5(9,10)6(11,12)13/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C6H7F7

>  <AVERAGE_MASS>
212.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluorononane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.2071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.4589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    1.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.0157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.3496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    2.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    3.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    1.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    3.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    2.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    2.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    3.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071    2.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluorononane

>  <INPUT>
DTXSID80895158

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895158

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluorononane

>  <CASRN>
755-89-5

>  <INCHIKEY>
ZICALAZJGGHDNX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorononane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F7/c1-2-3-4-5-6-7(10,11)8(12,13)9(14,15)16/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C9H13F7

>  <AVERAGE_MASS>
254.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.09054756

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluorooct-4-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.9440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -2.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -3.1575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -3.6775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -4.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -2.8727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -4.9034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -4.8291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -6.0549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941   -5.9806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989   -7.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluorooct-4-ene

>  <INPUT>
DTXSID90895189

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895189

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluorooct-4-ene

>  <CASRN>
2707-72-4

>  <INCHIKEY>
LGAFWMLLIBBCRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorooct-4-ene

>  <SMILES>
CCCC=CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7/c1-2-3-4-5-6(9,10)7(11,12)8(13,14)15/h4-5H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7

>  <AVERAGE_MASS>
238.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
238.059247431

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluorooctane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -6.5238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -7.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -8.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244  -10.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluorooctane

>  <INPUT>
DTXSID20895157

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895157

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluorooctane

>  <CASRN>
2708-54-5

>  <INCHIKEY>
ZVUIWLHHBDVANB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorooctane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F7/c1-2-3-4-5-6(9,10)7(11,12)8(13,14)15/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C8H11F7

>  <AVERAGE_MASS>
240.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.074897495

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoropentadecane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    0.8133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    2.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.4616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    3.0334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.3517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    2.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    3.8466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.1650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    3.2532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    2.5718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    3.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242    2.7036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    3.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740    2.8245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7489    3.6378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238    2.9564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2986    3.7697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5735    3.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8484    3.9016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1233    3.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoropentadecane

>  <INPUT>
DTXSID20895177

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895177

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoropentadecane

>  <CASRN>
106873-69-2

>  <INCHIKEY>
USNIVSXISHIFBJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoropentadecane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H25F7/c1-2-3-4-5-6-7-8-9-10-11-12-13(16,17)14(18,19)15(20,21)22/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C15H25F7

>  <AVERAGE_MASS>
338.354

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
338.184447946

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-Heptafluoroundecane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.8103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    2.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.4599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.6206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    3.0221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.3504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.4308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    1.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    3.2411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508    2.5513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    3.3615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8911    2.6827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613    3.4929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016    3.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718    2.9345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-Heptafluoroundecane

>  <INPUT>
DTXSID90895164

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895164

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-Heptafluoroundecane

>  <CASRN>
1190430-20-6

>  <INCHIKEY>
GYYDJQOVDQUWPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoroundecane

>  <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H17F7/c1-2-3-4-5-6-7-8-9(12,13)10(14,15)11(16,17)18/h2-8H2,1H3

>  <MOLECULAR_FORMULA>
C11H17F7

>  <AVERAGE_MASS>
282.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.121847688

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluoro-5-iodononane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    2.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    2.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    1.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    1.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    3.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.9457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.4563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    2.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.2702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5266    0.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    1.7440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898   -0.4790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249    1.5966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -0.9825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluoro-5-iodononane

>  <INPUT>
DTXSID90404578

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90404578

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluoro-5-iodononane

>  <CASRN>
755-48-6

>  <INCHIKEY>
OREPMMRTKSCBPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iodononane

>  <SMILES>
CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,11)8(12,13)9(14,15)16/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H12F7I

>  <AVERAGE_MASS>
380.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.98719

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluoro-5-nitro-4-(nitromethyl)pentane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.6458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -1.8808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    0.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.2916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -1.9488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.5778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -3.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -2.5946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547   -1.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -4.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2256   -2.4020   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167   -4.6793   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2936   -3.8295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5965   -1.5635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -3.8295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -6.1069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  4  14   1  15   1  17  -1  19  -1
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluoro-5-nitro-4-(nitromethyl)pentane

>  <INPUT>
DTXSID20296261

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20296261

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluoro-5-nitro-4-(nitromethyl)pentane

>  <CASRN>
355-91-9

>  <INCHIKEY>
PAESHGHUQXDFGZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-nitro-4-(nitromethyl)pentane

>  <SMILES>
[O-][N+](=O)CC(C[N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7N2O4/c7-4(8,5(9,10)6(11,12)13)3(1-14(16)17)2-15(18)19/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F7N2O4

>  <AVERAGE_MASS>
302.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.01375379

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluoro-5-nitroheptane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.8173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    2.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    1.6346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    3.0302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    3.8475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.2071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    3.2691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.5399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    3.3571   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.0813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    4.9665   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    2.6279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2  13   1  16  -1
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluoro-5-nitroheptane

>  <INPUT>
DTXSID70280271

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70280271

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluoro-5-nitroheptane

>  <CASRN>
356-66-1

>  <INCHIKEY>
OZLLKPBJUXSZOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-nitroheptane

>  <SMILES>
CCC(CC(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C7H8F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h4H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H8F7NO2

>  <AVERAGE_MASS>
271.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
271.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    2.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    3.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    2.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    4.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    5.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.9368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    6.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    5.3125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    4.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    6.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    6.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    6.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    4.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    7.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane

>  <INPUT>
DTXSID70379250

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379250

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane

>  <CASRN>
115347-68-7

>  <INCHIKEY>
SHTVHUOLQCOSDS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C8H4F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F13I

>  <AVERAGE_MASS>
474.004

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.91501

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.1437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    1.6455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    1.6455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.2210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    3.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    1.7192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.2947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    3.2911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID50894956

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50894956

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
662-00-0

>  <INCHIKEY>
DUAKCVSNUIDZMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluorobutane

>  <SMILES>
CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7/c1-2(5,6)3(7,8)4(9,10)11/h1H3

>  <MOLECULAR_FORMULA>
C4H3F7

>  <AVERAGE_MASS>
184.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
184.012297238

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,3-heptafluoroheptan-4-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.2034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    3.0172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.8310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    1.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    3.2551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    4.8576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972    2.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    3.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    2.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,3-heptafluoroheptan-4-ol

>  <INPUT>
DTXSID10285765

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10285765

>  <PREFERRED_NAME>
1,1,1,2,2,3,3-heptafluoroheptan-4-ol

>  <CASRN>
425-21-8

>  <INCHIKEY>
OTTCSFSJPPWLBV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoroheptan-4-ol

>  <SMILES>
CCCC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F7O/c1-2-3-4(15)5(8,9)6(10,11)7(12,13)14/h4,15H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H9F7O

>  <AVERAGE_MASS>
242.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,3,4,4,5,5,5-Undecafluoro-3-(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -0.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -2.1070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -3.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -1.0898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -3.3300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269   -0.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.1211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7933   -1.5500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -2.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386   -4.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -4.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -5.7761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -5.2554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -3.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,3,4,4,5,5,5-Undecafluoro-3-(trifluoromethyl)pentane

>  <INPUT>
DTXSID50235603

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50235603

>  <PREFERRED_NAME>
1,1,1,2,2,3,4,4,5,5,5-Undecafluoro-3-(trifluoromethyl)pentane

>  <CASRN>
865-71-4

>  <INCHIKEY>
GXSFAIDPYIEIEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,4,5,5,5-Undecafluoro-3-(trifluoromethyl)pentane

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

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

>  <MOLECULAR_FORMULA>
C6F14

>  <AVERAGE_MASS>
338.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,4,5,6,7,7,7-Undecafluoro-6-(trifluoromethyl)-4-hepten-3-one
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -1.2199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -1.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.4398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -2.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    0.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -3.6597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    1.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -0.4806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -3.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -2.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    2.9573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    2.3905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    0.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -1.1952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.2341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -2.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -3.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,4,5,6,7,7,7-Undecafluoro-6-(trifluoromethyl)-4-hepten-3-one

>  <INPUT>
DTXSID90896353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896353

>  <PREFERRED_NAME>
1,1,1,2,2,4,5,6,7,7,7-Undecafluoro-6-(trifluoromethyl)-4-hepten-3-one

>  <CASRN>
143582-62-1

>  <INCHIKEY>
OGUAMXMVIRXTMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,5,6,7,7,7-Undecafluoro-6-(trifluoromethyl)hept-4-en-3-one

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

>  <INCHI_STRING>
InChI=1S/C8F14O/c9-1(3(23)5(12,13)8(20,21)22)2(10)4(11,6(14,15)16)7(17,18)19

>  <MOLECULAR_FORMULA>
C8F14O

>  <AVERAGE_MASS>
378.065

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,2,5,5,6,6,7,7,8,8,8-Tetradecafluoro-3-octene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    2.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    0.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    2.7299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    3.5647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    2.0644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    4.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    4.1626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    5.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    6.3623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    4.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    6.8925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    7.7386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    6.2495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    8.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    9.0923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    7.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    9.6225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   10.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   10.4460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    8.9569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,2,5,5,6,6,7,7,8,8,8-Tetradecafluoro-3-octene

>  <INPUT>
DTXSID90895285

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895285

>  <PREFERRED_NAME>
1,1,1,2,2,5,5,6,6,7,7,8,8,8-Tetradecafluoro-3-octene

>  <CASRN>
84808-65-1

>  <INCHIKEY>
YJSIBKOUPOTQEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,5,5,6,6,7,7,8,8,8-Tetradecafluorooct-3-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2F14/c9-3(10,1-2-4(11,12)7(17,18)19)5(13,14)6(15,16)8(20,21)22/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F14

>  <AVERAGE_MASS>
364.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.993294346

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,3-Heptafluoro-2-((trifluorovinyl)oxy)propane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -2.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.3576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -3.6329   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -4.8774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -6.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -4.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -5.5939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -3.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -2.4513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -5.3048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -6.3104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -4.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -6.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,3-Heptafluoro-2-((trifluorovinyl)oxy)propane

>  <INPUT>
DTXSID80146031

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80146031

>  <PREFERRED_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-((trifluorovinyl)oxy)propane

>  <CASRN>
10372-98-2

>  <INCHIKEY>
BJURIXFNPBYZNB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-[(trifluoroethenyl)oxy]propane

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

>  <INCHI_STRING>
InChI=1S/C5F10O/c6-1(7)2(8)16-3(9,4(10,11)12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5F10O

>  <AVERAGE_MASS>
266.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)propane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -2.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -5.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -6.8448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -5.5285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -6.3308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -5.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.9238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -6.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -7.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -4.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -7.5719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)propane

>  <INPUT>
DTXSID60379441

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379441

>  <PREFERRED_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)propane

>  <CASRN>
16005-38-2

>  <INCHIKEY>
ZTRORDXSFFFPOW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C5F11IO/c6-1(2(7,8)9,3(10,11)12)18-5(15,16)4(13,14)17

>  <MOLECULAR_FORMULA>
C5F11IO

>  <AVERAGE_MASS>
411.941

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.88182

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,3,3,3-hexafluoro-2-iodopropoxy)propane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.3378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    3.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.7026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.7026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -1.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -2.7485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -3.4539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -4.6579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -2.1040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -5.8619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -3.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -5.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.7540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.5594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.8093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,3,3,3-hexafluoro-2-iodopropoxy)propane

>  <INPUT>
DTXSID60896562

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896562

>  <PREFERRED_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,3,3,3-hexafluoro-2-iodopropoxy)propane

>  <CASRN>
16005-45-1

>  <INCHIKEY>
CMXKXUHPHNWSIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-(1,1,2,3,3,3-hexafluoro-2-iodopropoxy)propane

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

>  <INCHI_STRING>
InChI=1/C6F13IO/c7-1(20,3(9,10)11)6(18,19)21-2(8,4(12,13)14)5(15,16)17

>  <MOLECULAR_FORMULA>
C6F13IO

>  <AVERAGE_MASS>
461.949

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.87863

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    1.6226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    0.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.2593   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    1.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.9617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    3.2452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    2.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    1.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.1867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -3.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -4.0686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9334   -4.0686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2-methylprop-2-enoate

>  <INPUT>
DTXSID70896619

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896619

>  <PREFERRED_NAME>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2-methylprop-2-enoate

>  <CASRN>
7459-59-8

>  <INCHIKEY>
DAUQEQSACMZHDS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O2/c1-3(2)4(15)16-5(8,6(9,10)11)7(12,13)14/h1H2,2H3

>  <MOLECULAR_FORMULA>
C7H5F7O2

>  <AVERAGE_MASS>
254.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,3-Heptafluoropropan-2-yl benzoate
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -2.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3629   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.8334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -5.0900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -2.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -4.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.5295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -4.2877   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -6.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -7.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -7.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -8.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -8.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -9.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl benzoate

>  <INPUT>
DTXSID40896565

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896565

>  <PREFERRED_NAME>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl benzoate

>  <CASRN>
57024-21-2

>  <INCHIKEY>
GBEZENOMWXBFSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl benzoate

>  <SMILES>
FC(F)(F)C(F)(OC(=O)C1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)19-7(18)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F7O2

>  <AVERAGE_MASS>
290.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-tetracosafluoro-2,11-bis(trifluoromethyl)dodecane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    2.1705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.7558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    1.5242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    3.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    3.5605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    4.8043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    3.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    4.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    5.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    4.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    3.1216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    5.7310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    5.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    3.9142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    6.5236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    5.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    4.7067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    7.3162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    6.7309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    5.4993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    8.1088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8038    7.5235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    6.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    8.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354    8.3161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426    7.0845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    9.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    9.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4620    7.6942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   10.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4985    9.9134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6937   11.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057   11.2913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5715    9.0355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9129   12.6692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4373   10.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   12.6692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6446    8.1575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    9.6452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5473    7.9624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-tetracosafluoro-2,11-bis(trifluoromethyl)dodecane

>  <INPUT>
DTXSID20379806

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379806

>  <PREFERRED_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-tetracosafluoro-2,11-bis(trifluoromethyl)dodecane

>  <CASRN>
118694-32-9

>  <INCHIKEY>
PCEMNVWCINQDOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Tetracosafluoro-2,11-bis(trifluoromethyl)dodecane

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

>  <INCHI_STRING>
InChI=1S/C14F30/c15-1(11(33,34)35,12(36,37)38)3(17,18)5(21,22)7(25,26)9(29,30)10(31,32)8(27,28)6(23,24)4(19,20)2(16,13(39,40)41)14(42,43)44

>  <MOLECULAR_FORMULA>
C14F30

>  <AVERAGE_MASS>
738.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
737.95209489

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.4138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    1.4863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    3.0330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.0846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    1.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    3.1055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    0.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0448    3.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0448    0.2296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5190    1.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5915    3.2505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5915    0.3021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0658    1.7763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1383    3.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1383    0.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6125    1.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6850    3.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6850    0.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1592    1.9213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2317    3.4680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2317    0.5196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7059    1.9938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7784    3.5405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7784    0.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2526    2.0663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7993    2.1388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3251    0.6646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3251    3.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3976   -0.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8718    0.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2134   -0.1088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3976    5.1598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2134    4.5314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8718    3.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

>  <INPUT>
DTXSID00896324

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896324

>  <PREFERRED_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

>  <CASRN>
242142-80-9

>  <INCHIKEY>
HDJVNLHEEQBBJS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

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

>  <INCHI_STRING>
InChI=1S/C13H4F23I/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2

>  <MOLECULAR_FORMULA>
C13H4F23I

>  <AVERAGE_MASS>
724.043

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
723.89904

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.6968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.6127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -1.8260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.7448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.3095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -2.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    0.0481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -2.0062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -3.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -0.6487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1451   -2.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4814   -1.1653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4483   -3.9164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5026   -3.3998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058   -4.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2835   -4.6131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7039   -2.3907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0643   -5.8265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6410   -3.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5867   -5.8265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9053   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1696   -2.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8390   -1.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

>  <INPUT>
DTXSID70379912

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379912

>  <PREFERRED_NAME>
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

>  <CASRN>
18017-20-4

>  <INCHIKEY>
TWQMZHBMFUUHQN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-8-iodo-2-(trifluoromethyl)octane

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

>  <INCHI_STRING>
InChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F15I

>  <AVERAGE_MASS>
524.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.91182

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,5,5,5-Nonafluoro-4-iodo-2-(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -2.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -0.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -3.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.5713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -3.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -2.8444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -4.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -4.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -1.8112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -5.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -3.2699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -5.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.5956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -2.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,5,5,5-Nonafluoro-4-iodo-2-(trifluoromethyl)pentane

>  <INPUT>
DTXSID80854881

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80854881

>  <PREFERRED_NAME>
1,1,1,2,3,3,5,5,5-Nonafluoro-4-iodo-2-(trifluoromethyl)pentane

>  <CASRN>
922524-00-3

>  <INCHIKEY>
XNCBATRFONZBGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,5,5,5-Nonafluoro-4-iodo-2-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6HF12I/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18/h1H

>  <MOLECULAR_FORMULA>
C6HF12I

>  <AVERAGE_MASS>
427.959

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.89313

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3,5,5,7,7,7-Undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -2.9050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -3.4184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -0.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -3.4184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -2.9050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -4.3575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -4.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -4.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -3.3308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -0.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -1.2772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.1127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -2.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -0.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109   -3.7565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368   -1.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    0.3506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -1.0393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    0.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3,5,5,7,7,7-Undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

>  <INPUT>
DTXSID30896317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896317

>  <PREFERRED_NAME>
1,1,1,2,3,3,5,5,7,7,7-Undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

>  <CASRN>
922524-01-4

>  <INCHIKEY>
POLHUHLCNCEPRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,5,5,7,7,7-Undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

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

>  <INCHI_STRING>
InChI=1/C9H2F17I/c10-3(11,2(27)6(17,18)19)1(5(14,15)16)4(12,13)7(20,8(21,22)23)9(24,25)26/h1-2H

>  <MOLECULAR_FORMULA>
C9H2F17I

>  <AVERAGE_MASS>
559.992

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
559.89297

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3-Hexafluoro-2,3-bis(pentafluoroethoxy)propane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    0.7826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    2.1362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.4442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.5651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    2.9188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.3384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    2.3477   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    1.6920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    3.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    0.4653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682    1.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125   -0.1904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5508    2.3900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5508   -0.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9044    3.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3333   -1.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9044    0.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -1.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2487    4.5262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6870    1.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2580    3.9552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6117    4.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6024    5.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0406    2.7284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3-Hexafluoro-2,3-bis(pentafluoroethoxy)propane

>  <INPUT>
DTXSID30759756

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30759756

>  <PREFERRED_NAME>
1,1,1,2,3,3-Hexafluoro-2,3-bis(pentafluoroethoxy)propane

>  <CASRN>
95842-03-8

>  <INCHIKEY>
QAXJXTAKJWPVPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3-Hexafluoro-2,3-bis(pentafluoroethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C7F16O2/c8-1(2(9,10)11,24-6(20,21)3(12,13)14)5(18,19)25-7(22,23)4(15,16)17

>  <MOLECULAR_FORMULA>
C7F16O2

>  <AVERAGE_MASS>
420.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.964279848

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,3,3-Hexafluoro-2,3-bis(trifluoromethoxy)propane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.1398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.5678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    2.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -0.3178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076    1.6102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -0.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    2.3940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -2.2034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635   -0.1907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -2.2034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9194    3.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    3.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    1.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,3,3-Hexafluoro-2,3-bis(trifluoromethoxy)propane

>  <INPUT>
DTXSID70759755

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70759755

>  <PREFERRED_NAME>
1,1,1,2,3,3-Hexafluoro-2,3-bis(trifluoromethoxy)propane

>  <CASRN>
95842-02-7

>  <INCHIKEY>
RVFUYJVYFFEUCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3-Hexafluoro-2,3-bis(trifluoromethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C5F12O2/c6-1(2(7,8)9,18-4(12,13)14)3(10,11)19-5(15,16)17

>  <MOLECULAR_FORMULA>
C5F12O2

>  <AVERAGE_MASS>
320.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.970667196

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,4,4,5,5,6,6,7,7-Dodecafluoro-2-(trifluoromethyl)heptan-3-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -1.9198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -1.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -2.1290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.0492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -2.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    1.3168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.5597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -3.8518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -3.0519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -4.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -5.0702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -4.2703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -5.7716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -6.2885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -5.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -6.9899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -7.5068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -8.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8053   -7.4330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,4,4,5,5,6,6,7,7-Dodecafluoro-2-(trifluoromethyl)heptan-3-ol

>  <INPUT>
DTXSID70896331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896331

>  <PREFERRED_NAME>
1,1,1,2,4,4,5,5,6,6,7,7-Dodecafluoro-2-(trifluoromethyl)heptan-3-ol

>  <CASRN>
66566-87-8

>  <INCHIKEY>
WDCXBIMHVSLSCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,5,6,6,7,7-Dodecafluoro-2-(trifluoromethyl)heptan-3-ol

>  <SMILES>
OC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H3F15O/c9-2(10)5(14,15)6(16,17)4(12,13)1(24)3(11,7(18,19)20)8(21,22)23/h1-2,24H

>  <MOLECULAR_FORMULA>
C8H3F15O

>  <AVERAGE_MASS>
400.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.994437162

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,4,4,5,5-Octafluoro-5-iodo-2-(trifluoromethyl)pentan-3-one
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.7827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.1192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.4094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    1.5653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    0.3733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    2.3480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.8892   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462    1.6496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599    0.4576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827    0.9512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289    2.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0193    0.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1277    1.5412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964   -0.2408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115    4.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654    2.2878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833    4.4311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,4,4,5,5-Octafluoro-5-iodo-2-(trifluoromethyl)pentan-3-one

>  <INPUT>
DTXSID00758852

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00758852

>  <PREFERRED_NAME>
1,1,1,2,4,4,5,5-Octafluoro-5-iodo-2-(trifluoromethyl)pentan-3-one

>  <CASRN>
93822-96-9

>  <INCHIKEY>
AXAFCLDTLRJUCL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,5-Octafluoro-5-iodo-2-(trifluoromethyl)pentan-3-one

>  <SMILES>
FC(F)(F)C(F)(C(=O)C(F)(F)C(F)(F)I)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6F11IO/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F11IO

>  <AVERAGE_MASS>
423.952

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.88182

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,4,5,5,5-Octafluoro-2-(heptafluoropropoxy)-4-(trifluoromethyl)pentan-3-one
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.1201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    2.6895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    4.0342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    3.4769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    5.0276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.5815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    2.7743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    5.1003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    5.1003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.5783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    4.1190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    3.5617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    1.5749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    6.6510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    6.6510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    8.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    4.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845    2.3624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    4.9065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    0.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    1.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.8723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    9.6797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    8.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    8.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,4,5,5,5-Octafluoro-2-(heptafluoropropoxy)-4-(trifluoromethyl)pentan-3-one

>  <INPUT>
DTXSID50896374

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896374

>  <PREFERRED_NAME>
1,1,1,2,4,5,5,5-Octafluoro-2-(heptafluoropropoxy)-4-(trifluoromethyl)pentan-3-one

>  <CASRN>
851535-00-7

>  <INCHIKEY>
XFMXXCDEWNANAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,5,5,5-Octafluoro-2-(heptafluoropropoxy)-4-(trifluoromethyl)pentan-3-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9F18O2/c10-2(5(14,15)16,6(17,18)19)1(28)3(11,7(20,21)22)29-9(26,27)4(12,13)8(23,24)25

>  <MOLECULAR_FORMULA>
C9F18O2

>  <AVERAGE_MASS>
482.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.961086174

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,4,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)heptan-3-one
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.6980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.9102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -1.3959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -2.6082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -2.0939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -0.7347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -3.3061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -2.7918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -4.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -3.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -1.4327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551   -2.6939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -4.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163   -0.0735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -1.3592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    0.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -4.8367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429   -6.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4367   -4.8367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163   -7.7510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429   -7.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -6.2572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0041   -4.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5102   -6.2572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4531   -3.6367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,4,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)heptan-3-one

>  <INPUT>
DTXSID40338657

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40338657

>  <PREFERRED_NAME>
1,1,1,2,4,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)heptan-3-one

>  <CASRN>
95639-15-9

>  <INCHIKEY>
BYBDWBSXTHRODY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,5,5,6,6,7,7,7-Dodecafluoro-2,4-bis(trifluoromethyl)heptan-3-one

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

>  <INCHI_STRING>
InChI=1S/C9F18O/c10-2(6(16,17)18,4(12,13)5(14,15)9(25,26)27)1(28)3(11,7(19,20)21)8(22,23)24

>  <MOLECULAR_FORMULA>
C9F18O

>  <AVERAGE_MASS>
466.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
465.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,5,5,5-Heptafluoro-4-iodo-2-(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.7166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.8896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.4579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -1.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -3.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -4.5962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -2.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -4.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.7668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -0.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -3.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -4.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -2.7182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -5.3128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,5,5,5-Heptafluoro-4-iodo-2-(trifluoromethyl)pentane

>  <INPUT>
DTXSID60730538

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60730538

>  <PREFERRED_NAME>
1,1,1,2,5,5,5-Heptafluoro-4-iodo-2-(trifluoromethyl)pentane

>  <CASRN>
922523-98-6

>  <INCHIKEY>
IFPFCMSUTLBECN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,5,5,5-Heptafluoro-4-iodo-2-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6H3F10I/c7-3(5(11,12)13,6(14,15)16)1-2(17)4(8,9)10/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F10I

>  <AVERAGE_MASS>
391.979

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.91198

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,6,7,7,7-Octafluoro-2,6-bis(heptafluoropropoxy)heptane-3,5-dione
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.3516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.6575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.1431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.7032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    4.0548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    3.4947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    2.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    5.0533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    2.8006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.5967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    5.1263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    5.1263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    6.6119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    6.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    6.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    8.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986    0.6819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -1.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    9.7291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    8.2435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    8.2435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -1.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -2.9346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -1.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -3.6286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -2.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.1096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -4.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -2.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -4.3349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -5.5403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9878   -2.9833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5480   -5.0289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8996   -5.7352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -6.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3273   -3.6773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,6,7,7,7-Octafluoro-2,6-bis(heptafluoropropoxy)heptane-3,5-dione

>  <INPUT>
DTXSID90896530

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896530

>  <PREFERRED_NAME>
1,1,1,2,6,7,7,7-Octafluoro-2,6-bis(heptafluoropropoxy)heptane-3,5-dione

>  <CASRN>
87405-74-1

>  <INCHIKEY>
UNLIPKHWLXWFAN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,6,7,7,7-Octafluoro-2,6-bis(heptafluoropropoxy)heptane-3,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)CC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H2F22O4/c14-4(8(20,21)22,38-12(32,33)6(16,17)10(26,27)28)2(36)1-3(37)5(15,9(23,24)25)39-13(34,35)7(18,19)11(29,30)31/h1H2

>  <MOLECULAR_FORMULA>
C13H2F22O4

>  <AVERAGE_MASS>
640.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.96017813

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2,7,7,7-Heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.7091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -2.1522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.9082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -1.1321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -2.8737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -2.0651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -4.3168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.6842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -3.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -5.5484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -6.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -4.7398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -6.2576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -3.9312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -3.1474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -5.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -6.9667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -4.8767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -7.4892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2,7,7,7-Heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

>  <INPUT>
DTXSID70730605

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70730605

>  <PREFERRED_NAME>
1,1,1,2,7,7,7-Heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

>  <CASRN>
922523-99-7

>  <INCHIKEY>
KXJJEMYFZPHHRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,7,7,7-Heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

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

>  <INCHI_STRING>
InChI=1S/C9H6F13I/c10-5(8(17,18)19,9(20,21)22)2-3(6(11,12)13)1-4(23)7(14,15)16/h3-4H,1-2H2

>  <MOLECULAR_FORMULA>
C9H6F13I

>  <AVERAGE_MASS>
488.031

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.93066

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodobutane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.8857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    2.2512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.6731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    3.2477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.5500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.4675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248    3.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    3.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    4.8223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509    4.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    4.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    6.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    7.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    6.4708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    6.4708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodobutane

>  <INPUT>
DTXSID90896494

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896494

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodobutane

>  <CASRN>
243128-38-3

>  <INCHIKEY>
HJDWQDVEEKHDLR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodobutane

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

>  <INCHI_STRING>
InChI=1/C7H4F11IO/c8-3(1-2-19,5(11,12)13)20-7(17,18)4(9,10)6(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F11IO

>  <AVERAGE_MASS>
439.995

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.91312

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-2-(trifluoromethyl)-4-hexen-3-one
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    3.9486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    3.9486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    3.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.2898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    1.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    5.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    6.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  3  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-2-(trifluoromethyl)-4-hexen-3-one

>  <INPUT>
DTXSID60775146

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60775146

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-2-(trifluoromethyl)-4-hexen-3-one

>  <CASRN>
184711-88-4

>  <INCHIKEY>
XEYDAHCGYONHCL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one

>  <SMILES>
CC=CC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O/c1-2-3-4(15)5(8,6(9,10)11)7(12,13)14/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C7H5F7O

>  <AVERAGE_MASS>
238.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
238.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -2.1294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -3.3410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    1.6521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -4.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -4.0386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    2.4476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.9790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -3.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -4.7484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -2.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -5.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805    4.7973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane

>  <INPUT>
DTXSID60696685

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60696685

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane

>  <CASRN>
756-92-3

>  <INCHIKEY>
GSQPSJXGCXEMDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane

>  <SMILES>
CCCCCC(I)CC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H14F7I/c1-2-3-4-5-7(18)6-8(11,9(12,13)14)10(15,16)17/h7H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H14F7I

>  <AVERAGE_MASS>
394.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.00284

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -1.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.2209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.7798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -0.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    0.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -5.2034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -3.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -3.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.7854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224    1.6567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane

>  <INPUT>
DTXSID10896299

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896299

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane

>  <CASRN>
161094-94-6

>  <INCHIKEY>
IJWSNNHYHDWJKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane

>  <SMILES>
CCCCC(I)CC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H12F7I/c1-2-3-4-6(17)5-7(10,8(11,12)13)9(14,15)16/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H12F7I

>  <AVERAGE_MASS>
380.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.98719

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-4-methyl-2-(trifluoromethyl)pentan-3-one
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.8466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -1.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -2.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -2.1044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.2820   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    0.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.8059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -0.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -3.3017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    2.2737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560    0.0363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-4-methyl-2-(trifluoromethyl)pentan-3-one

>  <INPUT>
DTXSID00508475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00508475

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-4-methyl-2-(trifluoromethyl)pentan-3-one

>  <CASRN>
62656-72-8

>  <INCHIKEY>
ANKPHPVKEKGBFK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-4-methyl-2-(trifluoromethyl)pentan-3-one

>  <SMILES>
CC(C)C(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c1-3(2)4(15)5(8,6(9,10)11)7(12,13)14/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,2-Tetrafluoro-6-iodo-2-(trifluoromethyl)hexane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -1.1689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -1.0935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -2.3378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -2.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774   -2.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -3.7204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.6536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -5.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020   -3.6450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -3.6450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686    0.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020   -0.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,2-Tetrafluoro-6-iodo-2-(trifluoromethyl)hexane

>  <INPUT>
DTXSID70896295

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896295

>  <PREFERRED_NAME>
1,1,1,2-Tetrafluoro-6-iodo-2-(trifluoromethyl)hexane

>  <CASRN>
99324-97-7

>  <INCHIKEY>
AMVCCXPQNKKJDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-6-iodo-2-(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C7H8F7I/c8-5(6(9,10)11,7(12,13)14)3-1-2-4-15/h1-4H2

>  <MOLECULAR_FORMULA>
C7H8F7I

>  <AVERAGE_MASS>
352.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.95589

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethoxy)-2-(trifluoromethyl)propane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -1.2360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -1.9477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -0.4245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -2.4721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -2.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -2.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -3.8455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -0.7991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.2474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.7242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -5.2938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -4.6445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.7991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    0.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.4994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethoxy)-2-(trifluoromethyl)propane

>  <INPUT>
DTXSID10896476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896476

>  <PREFERRED_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethoxy)-2-(trifluoromethyl)propane

>  <CASRN>
681-08-3

>  <INCHIKEY>
WPJULLVPGWXWQS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethoxy)-2-(trifluoromethyl)propane

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

>  <INCHI_STRING>
InChI=1S/C5F12O/c6-2(7,8)1(3(9,10)11,4(12,13)14)18-5(15,16)17

>  <MOLECULAR_FORMULA>
C5F12O

>  <AVERAGE_MASS>
304.035

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -1.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.6638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    0.2235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.2913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    1.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    1.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -2.7315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -1.2168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -2.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    3.3275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    1.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    2.6819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    2.9799   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    3.0544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    0.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylprop-2-enoate

>  <INPUT>
DTXSID90896611

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896611

>  <PREFERRED_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylprop-2-enoate

>  <CASRN>
17526-97-5

>  <INCHIKEY>
JXVINEGBEPHVPO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F9O2/c1-3(2)4(18)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h1H2,2H3

>  <MOLECULAR_FORMULA>
C8H5F9O2

>  <AVERAGE_MASS>
304.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.3336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -1.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    0.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283   -1.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    0.2910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955   -0.9093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955    1.6367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5474    1.7095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0992    1.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201    0.3031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201    3.2613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6511    1.8550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1720    0.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1720    3.3341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6929   -1.1033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8810   -0.4728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6929    4.8132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    3.3341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8810    4.1828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl heptafluorobutanoate

>  <INPUT>
DTXSID40895735

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895735

>  <PREFERRED_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl heptafluorobutanoate

>  <CASRN>
922168-38-5

>  <INCHIKEY>
NIYMBGWRZNLLKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl heptafluorobutanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F16O2/c9-2(10,4(11,12)8(22,23)24)1(25)26-3(5(13,14)15,6(16,17)18)7(19,20)21

>  <MOLECULAR_FORMULA>
C8F16O2

>  <AVERAGE_MASS>
432.06

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.964279848

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,3-Hexafluoropropan-2-yl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.9048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    0.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -2.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.1124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -3.3213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -2.8206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -4.2370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768   -2.0147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1322   -2.7229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4876   -1.9293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2055   -4.1394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8429   -1.1356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2935   -3.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -0.5739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787   -5.5558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890   -4.0661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7684   -4.0661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,3-Hexafluoropropan-2-yl heptafluorobutanoate

>  <INPUT>
DTXSID90895644

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895644

>  <PREFERRED_NAME>
1,1,1,3,3,3-Hexafluoropropan-2-yl heptafluorobutanoate

>  <CASRN>
922168-41-0

>  <INCHIKEY>
NEHOYPPKUMDNIR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoropropan-2-yl heptafluorobutanoate

>  <SMILES>
FC(F)(F)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O2/c8-3(9,6(16,17)7(18,19)20)2(21)22-1(4(10,11)12)5(13,14)15/h1H

>  <MOLECULAR_FORMULA>
C7HF13O2

>  <AVERAGE_MASS>
364.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.976895391

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,3-Hexafluoropropan-2-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.6767   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.2250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.8167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    1.3650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    0.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    2.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.7300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    0.9450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    2.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    3.5466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    4.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    1.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -0.2800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.2250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.6800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    3.4066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    4.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    5.4599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    6.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    4.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    6.2766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,3-Hexafluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID30895926

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895926

>  <PREFERRED_NAME>
1,1,1,3,3,3-Hexafluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <CASRN>
118334-96-6

>  <INCHIKEY>
USGIGMPEVWTUKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF15O3S/c8-2(9,10)1(3(11,12)13)25-26(23,24)7(21,22)5(16,17)4(14,15)6(18,19)20/h1H

>  <MOLECULAR_FORMULA>
C7HF15O3S

>  <AVERAGE_MASS>
450.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.940687511

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731    1.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.7475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.9986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.2247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    0.2996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -0.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -2.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -1.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    3.4202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    1.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    2.7711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -2.1719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -0.8613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -2.0971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    0.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate

>  <INPUT>
DTXSID40896606

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896606

>  <PREFERRED_NAME>
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate

>  <CASRN>
101061-05-6

>  <INCHIKEY>
ZYEKBRZVGPYUIW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F11O2/c1-3(2)4(21)22-5(7(12,13)14,8(15,16)17)6(10,11)9(18,19)20/h1H2,2H3

>  <MOLECULAR_FORMULA>
C9H5F11O2

>  <AVERAGE_MASS>
354.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,15,15-Docosafluoro-2,5,8,11,14-pentaoxapentadecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.7968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.4168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.1574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.5936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.1626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    3.2361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    3.2361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    4.7316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    4.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    6.3007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    7.0852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    5.8716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    8.4458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    7.8820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    6.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    9.2426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    8.6787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   10.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   10.3213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   10.3213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   11.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   11.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   11.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   13.3859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   14.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   12.9691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432   15.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   14.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523   13.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   16.3278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2671   15.7517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936   17.3207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   18.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   17.3943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245   17.3943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,15,15-Docosafluoro-2,5,8,11,14-pentaoxapentadecane

>  <INPUT>
DTXSID90896479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896479

>  <PREFERRED_NAME>
1,1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,15,15-Docosafluoro-2,5,8,11,14-pentaoxapentadecane

>  <CASRN>
64028-06-4

>  <INCHIKEY>
WGAHPKOIQCXOMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,15,15-Docosafluoro-2,5,8,11,14-pentaoxapentadecane

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

>  <INCHI_STRING>
InChI=1S/C10F22O5/c11-1(12,3(15,16)34-5(19,20)7(23,24)36-9(27,28)29)33-2(13,14)4(17,18)35-6(21,22)8(25,26)37-10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22O5

>  <AVERAGE_MASS>
618.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
617.939442686

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-2-one
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.7901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    2.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    1.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.1360   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.8873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.4188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    0.1823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -1.0210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -1.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    1.1912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769   -2.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5361   -0.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -2.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792    2.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    2.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466    0.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-2-one

>  <INPUT>
DTXSID90501334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90501334

>  <PREFERRED_NAME>
1,1,1,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-2-one

>  <CASRN>
73041-05-1

>  <INCHIKEY>
QXKKNVWUTKFIPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-2-one

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

>  <INCHI_STRING>
InChI=1S/C6F12O/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,5,5,5-Octafluoro-2,2,4,4-tetrakis(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.5346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    1.4173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.6162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.9961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    0.2735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    1.9643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    4.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    3.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    4.2145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -1.0692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -0.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    3.5307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    2.3124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    2.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    1.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    3.8788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306    3.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    4.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    1.9021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    5.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    3.6799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    4.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,5,5,5-Octafluoro-2,2,4,4-tetrakis(trifluoromethyl)pentane

>  <INPUT>
DTXSID80617574

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80617574

>  <PREFERRED_NAME>
1,1,1,3,3,5,5,5-Octafluoro-2,2,4,4-tetrakis(trifluoromethyl)pentane

>  <CASRN>
62375-54-6

>  <INCHIKEY>
OBGZODCYKSYLOI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,5,5,5-Octafluoro-2,2,4,4-tetrakis(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C9F20/c10-3(11,1(4(12,13)14,5(15,16)17)6(18,19)20)2(7(21,22)23,8(24,25)26)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F20

>  <AVERAGE_MASS>
488.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3,5-Hexafluoro-5-(heptadecafluorooctyl)-5-(pentafluoroethyl)trisiloxane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.3851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.8007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.6709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -1.2552   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.5105   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -1.7097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -3.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -3.1922   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -4.4474   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -5.5403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -5.7026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -3.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -4.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -6.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -6.9579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -2.2616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -4.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -8.2131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -7.6396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -6.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -4.1011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -1.4608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -2.0452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -3.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -1.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989   -2.4996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.1407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433   -1.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    0.9414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276    0.3571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985   -0.8981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269    1.7422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829    1.1578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2538   -0.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    2.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8381    1.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0933    2.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    0.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373    3.3437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3,5-Hexafluoro-5-(heptadecafluorooctyl)-5-(pentafluoroethyl)trisiloxane

>  <INPUT>
DTXSID70724665

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70724665

>  <PREFERRED_NAME>
1,1,1,3,3,5-Hexafluoro-5-(heptadecafluorooctyl)-5-(pentafluoroethyl)trisiloxane

>  <CASRN>
163921-85-5

>  <INCHIKEY>
YCGOFOKTNYLRPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,5-Hexafluoro-5-(heptadecafluorooctyl)-5-(pentafluoroethyl)trisiloxane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[Si](F)(O[Si](F)(F)O[Si](F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F28O2Si3/c11-1(12,3(15,16)5(19,20)7(23,24)25)2(13,14)4(17,18)6(21,22)9(29,30)41(33,10(31,32)8(26,27)28)39-43(37,38)40-42(34,35)36

>  <MOLECULAR_FORMULA>
C10F28O2Si3

>  <AVERAGE_MASS>
768.318

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
767.875897409

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,3-Pentafluoro-3-methoxy-2-(trifluoromethyl)propane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    2.1488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    2.7837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.0657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    2.8570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    4.3465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.8593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    3.3698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    5.4209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    5.4942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,3-Pentafluoro-3-methoxy-2-(trifluoromethyl)propane

>  <INPUT>
DTXSID40880146

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880146

>  <PREFERRED_NAME>
1,1,1,3,3-Pentafluoro-3-methoxy-2-(trifluoromethyl)propane

>  <CASRN>
382-26-3

>  <INCHIKEY>
AQHKYFLVHBIQMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3-Pentafluoro-3-methoxy-2-(trifluoromethyl)propane

>  <SMILES>
COC(F)(F)C(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3

>  <MOLECULAR_FORMULA>
C5H4F8O

>  <AVERAGE_MASS>
232.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
232.013440053

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,4,4,4-Heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.1489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -1.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    1.7374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.7302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -2.0849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.2162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.8118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.8118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    3.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    1.8863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    3.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.3723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    4.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    4.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,4,4,4-Heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol

>  <INPUT>
DTXSID90896313

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896313

>  <PREFERRED_NAME>
1,1,1,3,4,4,4-Heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol

>  <CASRN>
16500-37-1

>  <INCHIKEY>
XKMXDCKJYUSARR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,4,4-Heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol

>  <SMILES>
OC(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF13O/c7-1(3(8,9)10,4(11,12)13)2(20,5(14,15)16)6(17,18)19/h20H

>  <MOLECULAR_FORMULA>
C6HF13O

>  <AVERAGE_MASS>
336.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.981980771

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,4,4,4-Heptafluoro-3-(heptafluoropropoxy)-2-(trifluoromethyl)butan-2-yl prop-2-enoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.3236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.3236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -2.8218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.7346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.5891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -4.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -4.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.7091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -6.0655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -6.2692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -6.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -7.4910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -4.8728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -8.7128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -6.6910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -8.1164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -5.4982   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -4.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -3.4764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -4.6982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -3.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -5.2946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -2.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -2.0800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -4.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -2.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -3.1128   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -5.3237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219   -6.7346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,4,4,4-Heptafluoro-3-(heptafluoropropoxy)-2-(trifluoromethyl)butan-2-yl prop-2-enoate

>  <INPUT>
DTXSID50896531

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896531

>  <PREFERRED_NAME>
1,1,1,3,4,4,4-Heptafluoro-3-(heptafluoropropoxy)-2-(trifluoromethyl)butan-2-yl prop-2-enoate

>  <CASRN>
1622868-66-9

>  <INCHIKEY>
FIGBQVAJPJHIDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,4,4-Heptafluoro-3-(heptafluoropropoxy)-2-(trifluoromethyl)butan-2-yl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(OC(=O)C=C)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H3F17O3/c1-2-3(29)30-4(7(15,16)17,8(18,19)20)6(14,10(24,25)26)31-11(27,28)5(12,13)9(21,22)23/h2H,1H2

>  <MOLECULAR_FORMULA>
C11H3F17O3

>  <AVERAGE_MASS>
506.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
505.981072728

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.7821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    2.1176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.5641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    3.1042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.8663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -0.3249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    0.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    2.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777   -0.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    0.7580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    3.5374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    1.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    3.6456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one

>  <INPUT>
DTXSID60556977

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60556977

>  <PREFERRED_NAME>
1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one

>  <CASRN>
756-12-7

>  <INCHIKEY>
ABQIAHFCJGVSDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one

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

>  <INCHI_STRING>
InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9

>  <MOLECULAR_FORMULA>
C5F10O

>  <AVERAGE_MASS>
266.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3,5,5,5-Heptamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.1177   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    2.3625   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.1384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -3.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.7590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    1.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    3.7213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.1582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.5019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963   -0.9915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -2.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632   -0.9181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366   -2.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366    0.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300   -0.8446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035   -2.2646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    0.7222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969   -0.7712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2703   -2.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2703    0.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7638   -0.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3306   -0.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8372   -2.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8372    0.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3,5,5,5-Heptamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <INPUT>
DTXSID00895599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895599

>  <PREFERRED_NAME>
1,1,1,3,5,5,5-Heptamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <CASRN>
136772-44-6

>  <INCHIKEY>
KEJVZDCMLYTKNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,5,5,5-Heptamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <SMILES>
C[Si](C)(C)O[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)C

>  <INCHI_STRING>
InChI=1S/C15H25F13O2Si3/c1-31(2,3)29-33(7,30-32(4,5)6)9-8-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8-9H2,1-7H3

>  <MOLECULAR_FORMULA>
C15H25F13O2Si3

>  <AVERAGE_MASS>
568.597

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.095475769

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,3-Tetramethyl-3,3-bis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)disiloxane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.3784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.8072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.1856   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.1856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -2.1111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -2.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    3.5641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    2.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.9562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    0.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.9928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    2.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.6516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -3.1791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -3.6883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    3.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -2.8811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -4.4085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -4.9177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    2.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -4.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    3.3157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -6.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    4.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    2.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    4.6942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -7.3020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -5.2654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -6.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,3-Tetramethyl-3,3-bis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)disiloxane

>  <INPUT>
DTXSID20700297

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20700297

>  <PREFERRED_NAME>
1,1,1,3-Tetramethyl-3,3-bis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)disiloxane

>  <CASRN>
122179-35-5

>  <INCHIKEY>
WCXHKBNLYSFANT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3-Tetramethyl-3,3-bis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)disiloxane

>  <SMILES>
C[Si](C)(C)O[Si](C)(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H20F18OSi2/c1-36(2,3)35-37(4,15(31,32)13(27,28)9(17,18)5-7-11(21,22)23)16(33,34)14(29,30)10(19,20)6-8-12(24,25)26/h5-8H2,1-4H3

>  <MOLECULAR_FORMULA>
C16H20F18OSi2

>  <AVERAGE_MASS>
626.476

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
626.076525268

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,4,4,5,5,6,6,7,7,7-Dodecafluoro-2-heptene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.3650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    2.1998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    2.7300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.1628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    4.9976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    5.5278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    6.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    4.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    6.8928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    7.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    6.2385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    8.2578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    9.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    9.0926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    7.5810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,4,4,5,5,6,6,7,7,7-Dodecafluoro-2-heptene

>  <INPUT>
DTXSID10895242

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895242

>  <PREFERRED_NAME>
1,1,1,4,4,5,5,6,6,7,7,7-Dodecafluoro-2-heptene

>  <CASRN>
887111-62-8

>  <INCHIKEY>
JSQOTUOXUHPDPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,4,4,5,5,6,6,7,7,7-Dodecafluorohept-2-ene

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

>  <INCHI_STRING>
InChI=1S/C7H2F12/c8-3(9,1-2-4(10,11)12)5(13,14)6(15,16)7(17,18)19/h1-2H

>  <MOLECULAR_FORMULA>
C7H2F12

>  <AVERAGE_MASS>
314.074

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
313.99648802

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,4,4,5,5,6,6,7,7,8,8,8-Tetradecafluorooct-2-ene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    2.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    0.7103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    2.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    2.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    4.1600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    4.9943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    3.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    5.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    6.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    4.8816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    6.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    7.7226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751    6.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    8.2524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    9.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    7.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    9.6166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192   10.9807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   10.4396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    8.9514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,4,4,5,5,6,6,7,7,8,8,8-Tetradecafluorooct-2-ene

>  <INPUT>
DTXSID30895300

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895300

>  <PREFERRED_NAME>
1,1,1,4,4,5,5,6,6,7,7,8,8,8-Tetradecafluorooct-2-ene

>  <CASRN>
935476-95-2

>  <INCHIKEY>
JYJDYPJOQLXHAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,4,4,5,5,6,6,7,7,8,8,8-Tetradecafluorooct-2-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2F14/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F14

>  <AVERAGE_MASS>
364.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.993294346

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluoro-2-nonene
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.3643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.7103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    2.7286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.7962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    4.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    4.9949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    3.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    5.5248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    6.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    4.8821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    6.8891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    7.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    6.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    8.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    9.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734    7.5994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    9.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   10.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    8.9412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   10.9820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   12.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   11.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813   10.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluoro-2-nonene

>  <INPUT>
DTXSID60895338

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895338

>  <PREFERRED_NAME>
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluoro-2-nonene

>  <CASRN>
935477-01-3

>  <INCHIKEY>
SXSREXZPYXYIST-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluoronon-2-ene

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

>  <INCHI_STRING>
InChI=1S/C9H2F16/c10-3(11,1-2-4(12,13)14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)25/h1-2H

>  <MOLECULAR_FORMULA>
C9H2F16

>  <AVERAGE_MASS>
414.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.990100672

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,5,5,6,6,10,10,10-Decafluoro-3,3,8,8-tetrakis(trifluoromethyl)-2,4,7,9-tetraoxadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.6567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    2.7508   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    2.8251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    2.8995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    4.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    4.2749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.0496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.4621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.2478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    5.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    5.6998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    5.0803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    3.5562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    2.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    4.9316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    2.8375   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108    3.6429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    4.4483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    2.4162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    5.0183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1642    3.7297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    1.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    1.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.6976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    6.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    5.8237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    5.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    3.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588    2.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    5.1051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,5,5,6,6,10,10,10-Decafluoro-3,3,8,8-tetrakis(trifluoromethyl)-2,4,7,9-tetraoxadecane

>  <INPUT>
DTXSID80896746

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896746

>  <PREFERRED_NAME>
1,1,1,5,5,6,6,10,10,10-Decafluoro-3,3,8,8-tetrakis(trifluoromethyl)-2,4,7,9-tetraoxadecane

>  <CASRN>
95841-80-8

>  <INCHIKEY>
HTIKFKFFFZPLCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,5,5,6,6,10,10,10-Decafluoro-3,3,8,8-tetrakis(trifluoromethyl)-2,4,7,9-tetraoxadecane

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

>  <INCHI_STRING>
InChI=1S/C10F22O4/c11-3(12,13)1(4(14,15)16,35-9(27,28)29)33-7(23,24)8(25,26)34-2(5(17,18)19,6(20,21)22)36-10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22O4

>  <AVERAGE_MASS>
602.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.944528066

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -1.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    0.7365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.7621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -1.1163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.5664   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -0.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397   -1.5191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    0.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    1.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -0.6675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    1.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294    2.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    0.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899    3.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6915    1.0358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838    3.6827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione

>  <INPUT>
DTXSID40382155

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40382155

>  <PREFERRED_NAME>
1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione

>  <CASRN>
261503-40-6

>  <INCHIKEY>
WNIYZRDLOGYCIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,5,5,6,6,7,7,8,8,8-Dodecafluorooctane-2,4-dione

>  <SMILES>
FC(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F12O2/c9-4(10,2(21)1-3(22)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H2

>  <MOLECULAR_FORMULA>
C8H2F12O2

>  <AVERAGE_MASS>
358.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.98631726

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -1.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.7994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.5027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -1.1769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -2.6166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -0.3199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899   -1.5654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    0.5256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    1.9081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239   -0.7198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181    1.3825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    2.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036    0.1371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    2.2395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    0.9941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2089    3.0965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945    1.8510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634    4.4790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    3.9420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998    4.7875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285    2.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5974    5.3245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione

>  <INPUT>
DTXSID30379791

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379791

>  <PREFERRED_NAME>
1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione

>  <CASRN>
147874-76-8

>  <INCHIKEY>
ZFNFUONJWJUELL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodecane-2,4-dione

>  <SMILES>
FC(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F16O2/c11-4(12,2(27)1-3(28)5(13,14)15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H2

>  <MOLECULAR_FORMULA>
C10H2F16O2

>  <AVERAGE_MASS>
458.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.979929912

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1-Trifluoro-3-iodopropane
Actelion Java MolfileCreator 1.0

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    0.0763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.1830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -1.1067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -1.0304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.5216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.5823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1-Trifluoro-3-iodopropane

>  <INPUT>
DTXSID10963475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10963475

>  <PREFERRED_NAME>
1,1,1-Trifluoro-3-iodopropane

>  <CASRN>
460-37-7

>  <INCHIKEY>
ULIYQAUQKZDZOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1-Trifluoro-3-iodopropane

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

>  <INCHI_STRING>
InChI=1S/C3H4F3I/c4-3(5,6)1-2-7/h1-2H2

>  <MOLECULAR_FORMULA>
C3H4F3I

>  <AVERAGE_MASS>
223.965

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
115

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
223.93098

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -1.3628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.3628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.8743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    3.9769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.7999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -2.7999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -4.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    5.5627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    4.0512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    4.0512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -4.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -4.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -5.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -7.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -5.6742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -5.6742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID20895758

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895758

>  <PREFERRED_NAME>
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <CASRN>
118334-94-4

>  <INCHIKEY>
ZYIBENCKBXFJSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate

>  <SMILES>
CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H4F12O3S/c1-2(3(8,9)10)22-23(20,21)7(18,19)5(13,14)4(11,12)6(15,16)17/h2H,1H3

>  <MOLECULAR_FORMULA>
C7H4F12O3S

>  <AVERAGE_MASS>
396.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.968953119

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-methoxyethyl)butane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.2356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.3716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -0.6575   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    0.8388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.1927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -2.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.3967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.2104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.7432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    3.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.5278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    0.3854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -4.1714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    1.2922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    3.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579   -0.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -4.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778    4.2281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    2.1424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    4.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-methoxyethyl)butane-1-sulfonamide

>  <INPUT>
DTXSID60896128

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896128

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-methoxyethyl)butane-1-sulfonamide

>  <CASRN>
1427176-19-9

>  <INCHIKEY>
HDBRXVSINCDTJD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-methoxyethyl)butane-1-sulfonamide

>  <SMILES>
COCCN(CCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H14F9NO4S/c1-23-5-3-20(4-6-24-2)25(21,22)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H14F9NO4S

>  <AVERAGE_MASS>
415.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.049982576

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(4-hydroxybutyl)-N-methylbutane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.0815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.1141   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.5479   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    2.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    2.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -3.2099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.5153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    1.7109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.5866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -2.7374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    2.5255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -3.9920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -2.2485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.8738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -0.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444   -3.6009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -2.3789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    2.6885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(4-hydroxybutyl)-N-methylbutane-1-sulphonamide

>  <INPUT>
DTXSID2061147

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2061147

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(4-hydroxybutyl)-N-methylbutane-1-sulphonamide

>  <CASRN>
812-94-2

>  <INCHIKEY>
ZDKQQLGFDAYLPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(4-hydroxybutyl)-N-methylbutane-1-sulfonamide

>  <SMILES>
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H12F9NO3S/c1-19(4-2-3-5-20)23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H12F9NO3S

>  <AVERAGE_MASS>
385.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.039417891

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-N-(trimethylstannyl)butane-1-sulfinamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4415   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -2.1498   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -2.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.3421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -3.5913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -3.5167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -3.5167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -5.0327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -4.9582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -4.9582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -6.4742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -6.3996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -6.3996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -7.9157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -9.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -7.8411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -7.8411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  6  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-N-(trimethylstannyl)butane-1-sulfinamide

>  <INPUT>
DTXSID60895757

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895757

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-N-(trimethylstannyl)butane-1-sulfinamide

>  <CASRN>
41006-33-1

>  <INCHIKEY>
RHDCGRXGQIUPMP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-N-(trimethylstannyl)butane-1-sulfinamide

>  <SMILES>
CN(S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[Sn](C)(C)C

>  <INCHI_STRING>
InChI=1/C5H3F9NOS.3CH3.Sn/c1-15-17(16)5(13,14)3(8,9)2(6,7)4(10,11)12;;;;/h1H3;3*1H3;/q-1;;;;+1

>  <MOLECULAR_FORMULA>
C8H12F9NOSSn

>  <AVERAGE_MASS>
459.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.951791

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4207   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -2.1311   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    1.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    3.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.7716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -3.3314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -2.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -1.4820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -4.0295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -3.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -2.1679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -4.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -4.2377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709   -2.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -5.4380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -4.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -6.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304   -3.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938   -5.6585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide

>  <INPUT>
DTXSID20881353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881353

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide

>  <CASRN>
39847-37-5

>  <INCHIKEY>
KRQOMVHYHHRBPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(trifluoromethanesulfonyl)butane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H

>  <MOLECULAR_FORMULA>
C5HF12NO4S2

>  <AVERAGE_MASS>
431.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
430.91553782

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-(pentafluoroethoxy)hexane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    0.4922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    1.8607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.1044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    1.5726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    1.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.2161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.1801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    2.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    3.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    1.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    4.1295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    4.9097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308    3.3972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    5.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    4.9697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.4703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    7.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    6.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    8.0548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    8.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7354    9.7954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    8.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    9.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-(pentafluoroethoxy)hexane

>  <INPUT>
DTXSID90881340

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881340

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-(pentafluoroethoxy)hexane

>  <CASRN>
133080-89-4

>  <INCHIKEY>
YMQHIOLQSRSEFT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-(pentafluoroethoxy)hexane

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

>  <INCHI_STRING>
InChI=1S/C8F18O/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)7(23,24)27-8(25,26)6(20,21)22

>  <MOLECULAR_FORMULA>
C8F18O

>  <AVERAGE_MASS>
454.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.2339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.3697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.6566   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.8377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -2.0829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.6754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.4754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    3.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.5131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.3622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -1.9018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.2792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    3.8828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    3.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -2.5697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    4.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    4.1884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    2.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    5.5582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    5.0261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    5.8638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825    3.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657    6.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide

>  <INPUT>
DTXSID10896178

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896178

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide

>  <CASRN>
1427176-20-2

>  <INCHIKEY>
HEHHZSJJWMGGNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide

>  <SMILES>
COCCN(CCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H14F13NO4S/c1-29-5-3-26(4-6-30-2)31(27,28)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H14F13NO4S

>  <AVERAGE_MASS>
515.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
515.043595228

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-dimethylhexane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.7959   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.6979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -1.2122   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.3591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -1.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    2.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.7183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    3.5141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    2.0081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    4.0774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    4.8733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    3.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    5.4365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    6.2324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    4.7263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    6.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    7.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    6.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    8.1548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    9.5139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    8.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    7.4446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-dimethylhexane-1-sulfonamide

>  <INPUT>
DTXSID60896007

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896007

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-dimethylhexane-1-sulfonamide

>  <CASRN>
1270179-82-2

>  <INCHIKEY>
XXWVQQPYWSIJGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-dimethylhexane-1-sulfonamide

>  <SMILES>
CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F13NO2S/c1-22(2)25(23,24)8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h1-2H3

>  <MOLECULAR_FORMULA>
C8H6F13NO2S

>  <AVERAGE_MASS>
427.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.99116573

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.6610   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.7036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -0.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -3.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -3.8914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -3.3157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1516   -4.5524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -3.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769   -2.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269   -5.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -4.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172   -5.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3415   -3.2837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8916   -5.8851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride

>  <INPUT>
DTXSID10204138

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10204138

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride

>  <CASRN>
55591-23-6

>  <INCHIKEY>
DVRQSALCLMEVIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluorohexane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C6ClF13O2S/c7-23(21,22)6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18

>  <MOLECULAR_FORMULA>
C6ClF13O2S

>  <AVERAGE_MASS>
418.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.9099942

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-methyl-1-heptanesulfonamide
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4046   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -2.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    3.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    3.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    4.6497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    4.7223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    4.7223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    6.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    6.2722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    6.2722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    7.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    7.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    7.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    9.2993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    9.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    9.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   10.8492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   12.3991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   10.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   10.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-methyl-1-heptanesulfonamide

>  <INPUT>
DTXSID8071358

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8071358

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-methyl-1-heptanesulfonamide

>  <CASRN>
68259-14-3

>  <INCHIKEY>
KDHCALLFPWZTPN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-methylheptane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F15NO2S/c1-24-27(25,26)8(22,23)6(17,18)4(13,14)2(9,10)3(11,12)5(15,16)7(19,20)21/h24H,1H3

>  <MOLECULAR_FORMULA>
C8H4F15NO2S

>  <AVERAGE_MASS>
463.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.972321992

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-oxocyclooctyl)octane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.2189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.8387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6598   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -2.0687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    2.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -2.5496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.5496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    3.5448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    4.0592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.4202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -3.8467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -3.8467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    3.4106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    4.8979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    5.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -5.1439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -5.1439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    4.7413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    6.2509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    6.7653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -5.6247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    6.1056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    7.6040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    8.1184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851    7.4810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    8.9571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    9.4714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2238    8.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   10.3101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   10.8245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481   12.1776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   10.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905   11.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-oxocyclooctyl)octane-1-sulfonamide

>  <INPUT>
DTXSID50896253

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896253

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-oxocyclooctyl)octane-1-sulfonamide

>  <CASRN>
240801-56-3

>  <INCHIKEY>
IUCCIVARQVPPPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-oxocyclooctyl)octane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC1CCCCCCC1=O

>  <INCHI_STRING>
InChI=1/C16H14F17NO3S/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)38(36,37)34-7-5-3-1-2-4-6-8(7)35/h7,34H,1-6H2

>  <MOLECULAR_FORMULA>
C16H14F17NO3S

>  <AVERAGE_MASS>
623.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.04229326

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[(oxiran-2-yl)methyl]-N-propyloctane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.3578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.2110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.7095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.3609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -1.9205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.6483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -1.4190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.8807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    3.1682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.0612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.1285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.2386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.9541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.7340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.3395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -2.8380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -4.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264   -1.4801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891   -3.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -4.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842   -2.1774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469   -4.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374   -5.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9420   -2.8869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -4.9542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952   -6.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2998   -3.5964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8625   -5.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2204   -6.3609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1530   -6.8625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6577   -4.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11  6  1  6  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[(oxiran-2-yl)methyl]-N-propyloctane-1-sulfonamide

>  <INPUT>
DTXSID50405748

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50405748

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[(oxiran-2-yl)methyl]-N-propyloctane-1-sulfonamide

>  <CASRN>
77620-64-5

>  <INCHIKEY>
HEAWIZXIWLKJKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[(oxiran-2-yl)methyl]-N-propyloctane-1-sulfonamide

>  <SMILES>
CCCN(CC1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H12F17NO3S/c1-2-3-32(4-6-5-35-6)36(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C14H12F17NO3S

>  <AVERAGE_MASS>
597.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
597.026643195

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[3-(triethoxysilyl)propyl]octane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4138   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -2.1206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    3.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -3.5344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    3.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    3.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    4.6801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -4.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    4.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    4.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    6.2401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.6429   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    6.3132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    6.3132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    7.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -7.0566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -5.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -5.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    7.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    7.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    9.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -7.7635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -4.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -4.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    9.4332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    9.4332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   10.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -9.1773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.8641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   10.9932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   10.9932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   12.4801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   14.0402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   12.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   12.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[3-(triethoxysilyl)propyl]octane-1-sulfonamide

>  <INPUT>
DTXSID20896189

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896189

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[3-(triethoxysilyl)propyl]octane-1-sulfonamide

>  <CASRN>
106790-26-5

>  <INCHIKEY>
VXIXTPSCZIRXQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[3-(triethoxysilyl)propyl]octane-1-sulfonamide

>  <SMILES>
CCO[Si](CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C17H22F17NO5SSi/c1-4-38-42(39-5-2,40-6-3)9-7-8-35-41(36,37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h35H,4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C17H22F17NO5SSi

>  <AVERAGE_MASS>
703.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
703.071649292

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-11-(vinyloxy)undecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -2.4382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -1.9333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.9482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -1.6378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -3.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -2.6476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.8374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    1.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -3.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -3.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    1.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.9949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -4.5809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -4.0760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    3.3495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    2.7953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661   -2.7091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -5.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -4.7903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    2.0811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    4.3716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994   -3.9898   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8663   -4.7041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2332   -3.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-11-(vinyloxy)undecane

>  <INPUT>
DTXSID70241125

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70241125

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-11-(vinyloxy)undecane

>  <CASRN>
94231-58-0

>  <INCHIKEY>
UBJGZTCVIFHNPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
11-(Ethenyloxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecane

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

>  <INCHI_STRING>
InChI=1S/C13H6F20O/c1-2-34-3-5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(14)15/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C13H6F20O

>  <AVERAGE_MASS>
558.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.009928073

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.6958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.9074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.6598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -2.6032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.0360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -2.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -3.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.7318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -2.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -1.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -3.9948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779   -3.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5577   -2.1233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -4.6905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1335   -4.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -5.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4891   -4.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2688   -3.5149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   -6.0821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8446   -5.5663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6244   -4.2107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1488   -6.7779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2002   -6.2621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5558   -5.4823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8600   -4.1267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9114   -4.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3355   -6.6939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2669   -3.9228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3749   -5.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2156   -3.3470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1153   -7.9055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1239   -7.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8711   -6.8859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

>  <INPUT>
DTXSID90549655

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90549655

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

>  <CASRN>
25080-19-7

>  <INCHIKEY>
DQVDKUNLKZLJJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C11F23IO/c12-1(13,3(16,17)5(20,21)10(31,32)35)2(14,15)4(18,19)6(22,23)11(33,34)36-7(24,8(25,26)27)9(28,29)30

>  <MOLECULAR_FORMULA>
C11F23IO

>  <AVERAGE_MASS>
711.988

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
711.86266

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-9-(vinyloxy)nonane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -2.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.4186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.9328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.9479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.3816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -3.1516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -2.6468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.8371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.7481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.1818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -3.8656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -3.3609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.5484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.9821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -4.5797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.9944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -4.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    3.5579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    1.2680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -3.2747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -3.9887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8515   -3.1885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-9-(vinyloxy)nonane

>  <INPUT>
DTXSID90880954

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880954

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-9-(vinyloxy)nonane

>  <CASRN>
71726-31-3

>  <INCHIKEY>
PLZIKMVNRWVJKM-UHFFFAOYSA-N

>  <IUPAC_NAME>
9-(Ethenyloxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononane

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

>  <INCHI_STRING>
InChI=1S/C11H6F16O/c1-2-28-3-5(14,15)7(18,19)9(22,23)11(26,27)10(24,25)8(20,21)6(16,17)4(12)13/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C11H6F16O

>  <AVERAGE_MASS>
458.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
458.016315421

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6,7,7-Tetradecafluoroheptan-1-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.3519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    2.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    2.1787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.7151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    2.0670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.0559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.1620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -0.5922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    0.7598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -1.2625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725    0.0894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -2.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5976   -1.9106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244   -0.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -3.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9496   -2.5810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3015   -1.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0166   -3.9888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6,7,7-Tetradecafluoroheptan-1-ol

>  <INPUT>
DTXSID00825593

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00825593

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7-Tetradecafluoroheptan-1-ol

>  <CASRN>
7098-02-4

>  <INCHIKEY>
LTXPBIMCWINHOI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7-Tetradecafluoroheptan-1-ol

>  <SMILES>
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F14O/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22/h1,22H

>  <MOLECULAR_FORMULA>
C7H2F14O

>  <AVERAGE_MASS>
368.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
367.988208966

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.6938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -0.6101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.8183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    0.7417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -1.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -2.5122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    0.0479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -1.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365   -0.6460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -3.2060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -2.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9002   -1.3398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4169   -3.8998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4625   -3.3854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2401   -2.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686   -4.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8143   -4.0793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5918   -2.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1204   -5.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1660   -4.7731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5178   -3.9955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8240   -2.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8696   -3.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3074   -5.2038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2214   -2.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3291   -3.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1758   -1.8662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0849   -6.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0991   -5.8976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8386   -5.3952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

>  <INPUT>
DTXSID70663106

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70663106

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

>  <CASRN>
25080-25-5

>  <INCHIKEY>
GGAZEYOGKLDXNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C11H4F19IO/c12-3(13,1-2-31)4(14,15)5(16,17)6(18,19)7(20,21)11(29,30)32-8(22,9(23,24)25)10(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F19IO

>  <AVERAGE_MASS>
640.026

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.90034

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(trifluoromethoxy)heptane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -1.2356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.9595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.4712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -4.9423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -4.1311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -5.6662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -6.1779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -5.3667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -6.9018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -7.4135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -6.6022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -8.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -8.6491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -7.8378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -9.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -9.8847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402   -9.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192  -10.5960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660  -11.1202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422  -12.3558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636  -11.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(trifluoromethoxy)heptane

>  <INPUT>
DTXSID00896480

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896480

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(trifluoromethoxy)heptane

>  <CASRN>
1737-33-3

>  <INCHIKEY>
CHGCVCJWHFBIQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(trifluoromethoxy)heptane

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

>  <INCHI_STRING>
InChI=1S/C8H3F15O/c9-2(10)4(13,14)6(17,18)7(19,20)5(15,16)3(11,12)1-24-8(21,22)23/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F15O

>  <AVERAGE_MASS>
400.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.994437162

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(vinyloxy)heptane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.2196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.4189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.9342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.9486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -1.6385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -3.1538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -2.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    1.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -3.8561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -3.3510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    0.4805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.7596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -2.5502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -3.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -2.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(vinyloxy)heptane

>  <INPUT>
DTXSID00880980

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880980

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(vinyloxy)heptane

>  <CASRN>
78971-81-0

>  <INCHIKEY>
PSLCNUISXILWOY-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-(Ethenyloxy)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C9H6F12O/c1-2-22-3-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C9H6F12O

>  <AVERAGE_MASS>
358.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.022702769

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4,5,5-Decafluoro-1-((trifluorovinyl)oxy)pentane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.0723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -2.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -3.4991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -1.2343   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -1.8798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -3.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -0.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488   -2.5253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868   -1.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -3.7596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -3.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570   -1.8345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735   -4.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -3.8502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -2.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438   -5.0845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6594   -4.4957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7274   -5.9225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0297   -3.6577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4,5,5-Decafluoro-1-((trifluorovinyl)oxy)pentane

>  <INPUT>
DTXSID20880967

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880967

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4,5,5-Decafluoro-1-((trifluorovinyl)oxy)pentane

>  <CASRN>
73928-40-2

>  <INCHIKEY>
IBBCNYCWBLECNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5-Decafluoro-1-[(trifluoroethenyl)oxy]pentane

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

>  <INCHI_STRING>
InChI=1S/C7HF13O/c8-1(9)2(10)21-7(19,20)6(17,18)5(15,16)4(13,14)3(11)12/h3H

>  <MOLECULAR_FORMULA>
C7HF13O

>  <AVERAGE_MASS>
348.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.981980771

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-1,4-bis[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.2168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -0.4179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.9296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.1341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -1.6346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -3.6503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -2.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -4.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -4.2156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -4.3508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.9832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -3.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -3.0480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -4.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547   -3.7609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8536   -2.3966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -4.9776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -4.4737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7832   -5.1866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7184   -5.6905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2178   -3.1095   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7910   -3.0357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3642   -2.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8648   -4.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8648   -1.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9385   -5.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4379   -4.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0782   -5.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9385    0.1106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4391   -1.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4379   -1.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-1,4-bis[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

>  <INPUT>
DTXSID80896564

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896564

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1,4-bis[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

>  <CASRN>
23228-90-2

>  <INCHIKEY>
DZRJDVMVCAOKEZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1,4-bis[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

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

>  <INCHI_STRING>
InChI=1S/C10F22O2/c11-1(12,9(29,30)33-3(15,5(17,18)19)6(20,21)22)2(13,14)10(31,32)34-4(16,7(23,24)25)8(26,27)28

>  <MOLECULAR_FORMULA>
C10F22O2

>  <AVERAGE_MASS>
570.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
569.954698826

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-4-iodobutane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.7738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    2.1191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.4286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.5476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.3452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    2.3214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    3.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    1.1191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810    3.0952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    4.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    1.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    3.8691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715    3.1786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    1.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4167    2.4881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8453    4.5238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7619    1.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    3.0833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7262    1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6191    5.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6429    5.2976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3691    4.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-4-iodobutane

>  <INPUT>
DTXSID00544671

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00544671

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-4-iodobutane

>  <CASRN>
25080-17-5

>  <INCHIKEY>
FBDUOBZWJVSNCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-4-iodobutane

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

>  <INCHI_STRING>
InChI=1S/C7F15IO/c8-1(9,6(19,20)23)2(10,11)7(21,22)24-3(12,4(13,14)15)5(16,17)18

>  <MOLECULAR_FORMULA>
C7F15IO

>  <AVERAGE_MASS>
511.957

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.87543

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-6-iodohexane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.6931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -0.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.8165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.7409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -1.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    0.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -2.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -1.9958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -0.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590   -3.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1026   -2.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8793   -1.3265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094   -3.8840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530   -3.3701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8034   -2.5933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1103   -1.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1538   -1.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5802   -3.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5043   -1.0397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6118   -2.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4607   -0.4661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3570   -5.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3732   -4.4935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1099   -3.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-6-iodohexane

>  <INPUT>
DTXSID90605583

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90605583

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-6-iodohexane

>  <CASRN>
25080-24-4

>  <INCHIKEY>
PFUMSKSNQXXFNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C9H4F15IO/c10-3(11,1-2-25)4(12,13)5(14,15)9(23,24)26-6(16,7(17,18)19)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F15IO

>  <AVERAGE_MASS>
540.011

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.90673

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-1-[(trifluoroethenyl)oxy]-4-(trifluoromethoxy)butane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.3882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    2.7764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    2.8515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.2251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    1.9010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.1506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    0.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.9760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.0756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    2.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -1.0005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.5253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044    2.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   -0.9255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302    0.6003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -0.6378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5685   -1.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812    0.1626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549   -1.3632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-1-[(trifluoroethenyl)oxy]-4-(trifluoromethoxy)butane

>  <INPUT>
DTXSID80896483

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896483

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(trifluoroethenyl)oxy]-4-(trifluoromethoxy)butane

>  <CASRN>
609818-38-4

>  <INCHIKEY>
JFSRSSKOKVQKAT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1-[(trifluoroethenyl)oxy]-4-(trifluoromethoxy)butane

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

>  <INCHI_STRING>
InChI=1S/C7F14O2/c8-1(9)2(10)22-5(15,16)3(11,12)4(13,14)6(17,18)23-7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O2

>  <AVERAGE_MASS>
382.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.967473522

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-5-(vinyloxy)pentane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.4370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.9324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    0.9477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -1.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.3939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.1509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    1.9693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.8339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -2.5355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -1.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-5-(vinyloxy)pentane

>  <INPUT>
DTXSID20880563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880563

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-5-(vinyloxy)pentane

>  <CASRN>
66396-73-4

>  <INCHIKEY>
LIXQMBUPLJAAOE-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Ethenyloxy)-1,1,2,2,3,3,4,4-octafluoropentane

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

>  <INCHI_STRING>
InChI=1S/C7H6F8O/c1-2-16-3-5(10,11)7(14,15)6(12,13)4(8)9/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C7H6F8O

>  <AVERAGE_MASS>
258.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
258.029090117

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.3693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.2213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.7032   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.1342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    2.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -0.4194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    1.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -2.8497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    2.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    2.4056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    0.1974   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -4.2807   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    3.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    3.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.5043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    4.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulphonamide

>  <INPUT>
DTXSID00239858

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00239858

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulphonamide

>  <CASRN>
93894-54-3

>  <INCHIKEY>
QUQDQNCPLSSGOU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulfonamide

>  <SMILES>
OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F8NO4S/c9-5(10)6(11,12)7(13,14)8(15,16)22(20,21)17(1-3-18)2-4-19/h5,18-19H,1-4H2

>  <MOLECULAR_FORMULA>
C8H11F8NO4S

>  <AVERAGE_MASS>
369.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
369.028104316

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.3686   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -1.2206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.7028   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -2.1330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    2.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.4192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    1.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.6041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    2.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.3822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.1973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.1836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    3.7728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.2056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    2.5029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    4.7838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulphonamide

>  <INPUT>
DTXSID40239857

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40239857

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulphonamide

>  <CASRN>
93894-53-2

>  <INCHIKEY>
HVRZEMISTDPHLI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F8NO3S/c1-16(2-3-17)20(18,19)7(14,15)6(12,13)5(10,11)4(8)9/h4,17H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H9F8NO3S

>  <AVERAGE_MASS>
339.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.017539632

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonic acid
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.3650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.2296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    0.8348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.7220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -1.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -1.9290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -0.5640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -3.1586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -2.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248   -1.7372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -3.9934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonic acid

>  <INPUT>
DTXSID40880949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880949

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonic acid

>  <CASRN>
70259-86-8

>  <INCHIKEY>
UTWCWKUZICRKOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F8O3S/c5-1(6)2(7,8)3(9,10)4(11,12)16(13,14)15/h1H,(H,13,14,15)

>  <MOLECULAR_FORMULA>
C4H2F8O3S

>  <AVERAGE_MASS>
282.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.959690402

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic anhydride
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -1.2390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.3754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.8412   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -0.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.1705   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.8870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -1.0685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.5459   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -2.5349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.0796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -1.9438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.8866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -1.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -3.1828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.5684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -2.5917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -2.4212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    0.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772   -1.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -1.7392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -4.0240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -3.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7297   -0.4661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2526   -2.5008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6281   -1.6596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208   -3.9331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic anhydride

>  <INPUT>
DTXSID80881117

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881117

>  <PREFERRED_NAME>
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic anhydride

>  <CASRN>
93894-55-4

>  <INCHIKEY>
PKXOFTHSSGMAGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F16O5S2/c9-1(10)3(13,14)5(17,18)7(21,22)30(25,26)29-31(27,28)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F16O5S2

>  <AVERAGE_MASS>
546.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.90881612

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3-Hexafluoro-1,3-bis((trifluorovinyl)oxy)propane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.7731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    2.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    0.8576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    0.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    1.4978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -1.0388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038   -0.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.7972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.7394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446   -1.2441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    0.0966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440   -2.4399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3853   -1.9447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7261   -1.1596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7986    0.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0669   -1.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4076   -1.0750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1393   -3.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3-Hexafluoro-1,3-bis((trifluorovinyl)oxy)propane

>  <INPUT>
DTXSID10160684

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10160684

>  <PREFERRED_NAME>
1,1,2,2,3,3-Hexafluoro-1,3-bis((trifluorovinyl)oxy)propane

>  <CASRN>
13846-22-5

>  <INCHIKEY>
KGJWCQOEERZJMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3-Hexafluoro-1,3-bis[(trifluoroethenyl)oxy]propane

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

>  <INCHI_STRING>
InChI=1S/C7F12O2/c8-1(9)3(12)20-6(16,17)5(14,15)7(18,19)21-4(13)2(10)11

>  <MOLECULAR_FORMULA>
C7F12O2

>  <AVERAGE_MASS>
344.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.970667196

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3-Hexafluoro-1-((trifluorovinyl)oxy)propane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.7146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -2.1688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.7050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.6143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.2006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    1.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    1.0155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    2.4070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327   -0.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    1.8303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    1.1157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    3.4350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3-Hexafluoro-1-((trifluorovinyl)oxy)propane

>  <INPUT>
DTXSID90233047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90233047

>  <PREFERRED_NAME>
1,1,2,2,3,3-Hexafluoro-1-((trifluorovinyl)oxy)propane

>  <CASRN>
84145-18-6

>  <INCHIKEY>
ZCOLNYMULWIGPK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3-Hexafluoro-1-[(trifluoroethenyl)oxy]propane

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

>  <INCHI_STRING>
InChI=1S/C5HF9O/c6-1(7)2(8)15-5(13,14)4(11,12)3(9)10/h3H

>  <MOLECULAR_FORMULA>
C5HF9O

>  <AVERAGE_MASS>
248.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
247.988368119

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.7147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.9562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.6771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -1.4295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -1.8558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.2006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    1.0157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    0.3009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    2.6207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane

>  <INPUT>
DTXSID00663078

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00663078

>  <PREFERRED_NAME>
1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane

>  <CASRN>
67490-36-2

>  <INCHIKEY>
GGGJFCBJUNVNMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C4HF9O/c5-1(6)2(7,8)3(9,10)14-4(11,12)13/h1H

>  <MOLECULAR_FORMULA>
C4HF9O

>  <AVERAGE_MASS>
236.037

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
235.988368119

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,3,4,4,5,5,6-Decafluoro-3,6-bis(trifluoromethyl)cyclohexane
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -1.1533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    1.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.6325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    3.0383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.4803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -1.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.1736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    3.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    1.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    3.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    0.2480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -1.0541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -3.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -2.0586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    1.8478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    3.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    5.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    5.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    4.2040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,3,4,4,5,5,6-Decafluoro-3,6-bis(trifluoromethyl)cyclohexane

>  <INPUT>
DTXSID90277906

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90277906

>  <PREFERRED_NAME>
1,1,2,2,3,4,4,5,5,6-Decafluoro-3,6-bis(trifluoromethyl)cyclohexane

>  <CASRN>
374-77-6

>  <INCHIKEY>
LYMIGLGNHPPIQP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,4,4,5,5,6-Decafluoro-3,6-bis(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)5(15,16)2(10,8(22,23)24)6(17,18)4(1,13)14

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    0.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.3934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    3.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    3.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    4.0055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    1.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    4.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    4.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    4.0055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    5.3820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    2.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    4.8116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    4.1047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    2.6662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    4.9108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195    5.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    3.6831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    6.2873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane

>  <INPUT>
DTXSID50672892

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50672892

>  <PREFERRED_NAME>
1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane

>  <CASRN>
25080-20-0

>  <INCHIKEY>
GXDRJQCAQULYJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane

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

>  <INCHI_STRING>
InChI=1S/C7H4F11IO/c8-3(6(14,15)16)20-7(17,18)4(9,10)2(1-19)5(11,12)13/h2-3H,1H2

>  <MOLECULAR_FORMULA>
C7H4F11IO

>  <AVERAGE_MASS>
439.995

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.91312

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrafluoro-1-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.2425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.4849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -3.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -2.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -4.4427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -4.9698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -6.2123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -4.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrafluoro-1-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID10896471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896471

>  <PREFERRED_NAME>
1,1,2,2-Tetrafluoro-1-(trifluoromethoxy)ethane

>  <CASRN>
2356-61-8

>  <INCHIKEY>
MEVYDFZGEHEVSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-1-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C3HF7O/c4-1(5)2(6,7)11-3(8,9)10/h1H

>  <MOLECULAR_FORMULA>
C3HF7O

>  <AVERAGE_MASS>
186.029

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
185.991561793

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.6550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    0.6972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.8804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -1.3100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -2.5354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.9650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -1.1832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -0.4014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -2.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.1690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID10382142

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10382142

>  <PREFERRED_NAME>
1,1,2,2-Tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane

>  <CASRN>
1561-52-0

>  <INCHIKEY>
AWVOEAIUILBLRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C3F7IO/c4-1(5,11)2(6,7)12-3(8,9)10

>  <MOLECULAR_FORMULA>
C3F7IO

>  <AVERAGE_MASS>
311.925

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.88821

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrafluoro-2-(trifluoromethoxy)-N,N-bis(trifluoromethyl)ethanamine
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -0.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -1.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    0.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.9282   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -1.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -3.2670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -3.1810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -0.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.6949   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -0.3439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -2.9108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    1.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -3.6108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -2.1125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -4.1267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrafluoro-2-(trifluoromethoxy)-N,N-bis(trifluoromethyl)ethanamine

>  <INPUT>
DTXSID70893360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893360

>  <PREFERRED_NAME>
1,1,2,2-Tetrafluoro-2-(trifluoromethoxy)-N,N-bis(trifluoromethyl)ethanamine

>  <CASRN>
160228-75-1

>  <INCHIKEY>
CRPLTJCWHFIZTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-(trifluoromethoxy)-N,N-bis(trifluoromethyl)ethan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C5F13NO/c6-1(7,2(8,9)20-5(16,17)18)19(3(10,11)12)4(13,14)15

>  <MOLECULAR_FORMULA>
C5F13NO

>  <AVERAGE_MASS>
337.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.977229743

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrahydroperfluoroeicosyl alcohol
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    1.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.4783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.1683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.5625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.2524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    1.2860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -0.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    1.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -1.7308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6922   -0.4207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9206    1.1178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081   -1.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307   -0.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4590    1.0336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1465   -1.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7691   -0.5889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9975    0.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6850   -1.9832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3076   -0.6731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5359    0.8654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2234   -2.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8460   -0.7572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0744    0.7812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7619   -2.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3844   -0.8413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6128    0.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3003   -2.2356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9229   -0.9255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1513    0.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8388   -2.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4613   -1.0096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6897    0.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3772   -2.4038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9998   -1.0937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2281    0.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9156   -2.4880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5382   -1.1779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7666    0.3606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4541   -2.5721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0767   -1.2620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3050    0.2764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9925   -2.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6151   -1.3461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8435    0.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5310   -2.7404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1536   -1.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3819    0.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0694   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6920   -1.5144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9204    0.0240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6079   -2.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2304   -1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.1439   -0.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.6823   -0.4327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrahydroperfluoroeicosyl alcohol

>  <INPUT>
DTXSID2070219

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070219

>  <PREFERRED_NAME>
1,1,2,2-Tetrahydroperfluoroeicosyl alcohol

>  <CASRN>
65104-65-6

>  <INCHIKEY>
FDCQNVKWWMNRQN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Heptatriacontafluoroicosan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H5F37O/c21-3(22,1-2-58)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)19(53,54)20(55,56)57/h58H,1-2H2

>  <MOLECULAR_FORMULA>
C20H5F37O

>  <AVERAGE_MASS>
964.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
963.974956812

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrahydroperfluoroeicosyl iodide
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.5129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -2.5395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -1.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.5880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -2.4644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -0.9382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.6630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -2.3894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -0.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937    0.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937   -2.3143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199   -0.7881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    0.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448   -2.2392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   -0.7131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7959    0.8882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7959   -2.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.6380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2471    0.9633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2471   -2.0891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733   -0.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    1.0383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982   -2.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2244   -0.4879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1493    1.1134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1493   -1.9390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755   -0.4128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    1.1884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005   -1.8640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1267   -0.3378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0516    1.2635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0516   -1.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778   -0.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5027    1.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5027   -1.7138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0289   -0.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9539    1.4136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9539   -1.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4801   -0.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4050    1.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4050   -1.5637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9312   -0.0375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8561    1.5637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8561   -1.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3823    0.0375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3073    1.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3073   -1.4136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8335    0.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7584    1.7138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7584   -1.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2846    0.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7357    0.2627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2095    1.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2095   -1.2635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrahydroperfluoroeicosyl iodide

>  <INPUT>
DTXSID2070217

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070217

>  <PREFERRED_NAME>
1,1,2,2-Tetrahydroperfluoroeicosyl iodide

>  <CASRN>
65104-63-4

>  <INCHIKEY>
ZVYZCXJEWPRVAQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-Heptatriacontafluoro-20-iodoicosane

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

>  <INCHI_STRING>
InChI=1S/C20H4F37I/c21-3(22,1-2-58)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)19(53,54)20(55,56)57/h1-2H2

>  <MOLECULAR_FORMULA>
C20H4F37I

>  <AVERAGE_MASS>
1074.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1073.87669

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrahydroperfluoroeicosyl methacrylate
Actelion Java MolfileCreator 1.0

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.2577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.3131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.6813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.5154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.0554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.9390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.7732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    0.7977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.1968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -1.0309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    0.5400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -2.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180   -1.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    0.2823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.7122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416   -1.5463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -2.9699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652   -1.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   -0.2332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602   -3.2276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888   -2.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -0.4909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -3.4854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8124   -2.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0701   -0.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4074   -3.7431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2360   -2.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4937   -1.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -4.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6596   -2.8349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9173   -1.2641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -4.2585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0832   -3.0927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3409   -1.5218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6782   -4.5163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5068   -3.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645   -1.7795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1018   -4.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9304   -3.6081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1881   -2.0372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5254   -5.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3540   -3.8658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6117   -2.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9490   -5.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7776   -4.1235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353   -2.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3726   -5.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2012   -4.3813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4589   -2.8104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7962   -5.8049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6248   -4.6390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8826   -3.0681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2198   -6.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0484   -4.8967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4657   -6.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8893   -6.5289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3066   -7.9034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2266   -8.9466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -8.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1474   -9.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6629   -6.9707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrahydroperfluoroeicosyl methacrylate

>  <INPUT>
DTXSID1070220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1070220

>  <PREFERRED_NAME>
1,1,2,2-Tetrahydroperfluoroeicosyl methacrylate

>  <CASRN>
65104-66-7

>  <INCHIKEY>
OWAQRMVKMUUGIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Heptatriacontafluoroicosyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H9F37O2/c1-5(2)6(62)63-4-3-7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)17(45,46)18(47,48)19(49,50)20(51,52)21(53,54)22(55,56)23(57,58)24(59,60)61/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C24H9F37O2

>  <AVERAGE_MASS>
1032.275

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1032.001171561

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrahydroperfluorohexadecyl acrylate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.3379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    0.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    2.6758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    3.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.9887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    4.0136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    4.7971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    3.3146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    5.3515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    6.1350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    4.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    6.6894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    7.4728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    5.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    8.0273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    8.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    7.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    9.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   10.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    8.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555   10.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   11.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934   10.0160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0389   12.0409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   12.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3768   11.3539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224   13.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   14.1622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1602   12.6918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058   14.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4126   15.5001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9437   14.0176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3892   16.0545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   16.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7271   15.3555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1727   17.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9794   18.1758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5106   16.6933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9561   18.7303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7629   19.5137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2940   18.0312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7396   20.0682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2823   20.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0658   21.4784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6086   21.5507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3920   20.3574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3920   22.8885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9348   22.9609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrahydroperfluorohexadecyl acrylate

>  <INPUT>
DTXSID6067836

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6067836

>  <PREFERRED_NAME>
1,1,2,2-Tetrahydroperfluorohexadecyl acrylate

>  <CASRN>
34362-49-7

>  <INCHIKEY>
KLOHTAIHCCMZIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C19H7F29O2/c1-2-5(49)50-4-3-6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)48/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C19H7F29O2

>  <AVERAGE_MASS>
818.217

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
817.998296192

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,2-Tetrahydroperfluorooctadecyl acrylate
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.7059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.9108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.6451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.3997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.6046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.0487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -2.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -3.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -0.7546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -2.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -4.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -1.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -3.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489   -4.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459   -2.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -4.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999   -5.4160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8969   -2.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4568   -4.9049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7509   -6.1098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2479   -3.5539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8077   -5.6108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1018   -6.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5988   -4.2598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1587   -6.3045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650   -7.5094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9498   -4.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5097   -7.0104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8159   -8.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3008   -5.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8606   -7.7042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1547   -8.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6517   -6.3532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2116   -8.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5057   -9.6028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0027   -7.0469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5626   -9.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8688  -10.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3537   -7.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9135   -9.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2198  -10.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7046   -8.4344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2645  -10.4791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5586  -11.6840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0556   -9.1282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6155  -11.1850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9096  -12.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4066   -9.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9664  -11.8788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3174  -11.0877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6684  -11.7814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0193  -10.9903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0924   -9.4324   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3703  -11.6840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.7213  -10.8929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,2-Tetrahydroperfluorooctadecyl acrylate

>  <INPUT>
DTXSID3070252

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3070252

>  <PREFERRED_NAME>
1,1,2,2-Tetrahydroperfluorooctadecyl acrylate

>  <CASRN>
65150-93-8

>  <INCHIKEY>
UNWCENHMZWUSOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C21H7F33O2/c1-2-5(55)56-4-3-6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)54/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C21H7F33O2

>  <AVERAGE_MASS>
918.232

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
917.991908844

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propane-1-sulphonic anhydride
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.1732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.3184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.7378   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.8588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.0363   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.7175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -1.2216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.4393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    0.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    3.0359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -0.4475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    2.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.5845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    1.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    3.4351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    3.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    2.0925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    2.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306    2.3586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3337    3.1327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047    1.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    3.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -0.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    0.1572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propane-1-sulphonic anhydride

>  <INPUT>
DTXSID20881116

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881116

>  <PREFERRED_NAME>
1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propane-1-sulphonic anhydride

>  <CASRN>
93894-52-1

>  <INCHIKEY>
DMRUAQMVQHUQQD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F18O5S2/c9-1(3(11,12)13,4(14,15)16)7(23,24)32(27,28)31-33(29,30)8(25,26)2(10,5(17,18)19)6(20,21)22

>  <MOLECULAR_FORMULA>
C8F18O5S2

>  <AVERAGE_MASS>
582.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.889972382

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,3-Hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.2217   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.3698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.8021   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    2.3816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.8515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.4068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.9008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    3.1838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -2.6285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -2.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -0.3825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    0.1974   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    4.7633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -3.8501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -1.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -3.8501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    0.6417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297   -0.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    0.8268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,3-Hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulphonamide

>  <INPUT>
DTXSID20239572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20239572

>  <PREFERRED_NAME>
1,1,2,3,3,3-Hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulphonamide

>  <CASRN>
93762-12-0

>  <INCHIKEY>
QSEWDLHUEPHPCY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,3-Hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulfonamide

>  <SMILES>
OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F9NO4S/c9-5(6(10,11)12,7(13,14)15)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2

>  <MOLECULAR_FORMULA>
C8H10F9NO4S

>  <AVERAGE_MASS>
387.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.018682447

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Docosafluoroundec-1-ene
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    1.3921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    2.7842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    2.8533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.2071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.0585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.4602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -1.0470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -0.1956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -1.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -2.3010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -1.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -2.9568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -3.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -4.2454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -4.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.9577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -5.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -6.0632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -5.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -6.7880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -7.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111   -6.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649   -7.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -8.5713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -7.7084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -9.2271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -9.8253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589  -11.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   -8.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110  -10.4811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Docosafluoroundec-1-ene

>  <INPUT>
DTXSID40895457

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895457

>  <PREFERRED_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Docosafluoroundec-1-ene

>  <CASRN>
66256-52-8

>  <INCHIKEY>
DVQLQARMQAHYFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Docosafluoroundec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C11F22/c12-1(2(13)14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)33

>  <MOLECULAR_FORMULA>
C11F22

>  <AVERAGE_MASS>
550.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tetracosafluorododec-1-ene
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.3918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    2.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    2.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    1.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -0.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.7139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.3005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -1.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -3.5542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -2.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -4.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -4.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -3.9568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -5.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -6.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -5.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -6.7519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -7.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -6.4528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -7.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -8.5693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -7.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -9.2249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -9.8231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780   -8.9604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324  -10.4902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8914  -11.0768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585  -12.3306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451  -10.2256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996  -11.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tetracosafluorododec-1-ene

>  <INPUT>
DTXSID60895510

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895510

>  <PREFERRED_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tetracosafluorododec-1-ene

>  <CASRN>
1828-40-6

>  <INCHIKEY>
MHQSODYIEVVICX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tetracosafluorododec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C12F24/c13-1(2(14)15)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)36

>  <MOLECULAR_FORMULA>
C12F24

>  <AVERAGE_MASS>
600.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.961675912

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Hexacosafluorotridec-1-ene
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.3941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    2.7882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.4632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.8573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.4609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -1.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.1959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -2.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -1.4517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -2.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -3.5602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -2.7076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -4.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -4.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632   -3.9749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -5.4958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -6.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660   -5.2193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -6.7401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -7.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -6.4636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843   -7.9844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -8.5836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -7.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -9.2403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -9.8394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -8.9753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438  -10.4962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947  -11.0953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505  -10.2427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005  -11.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629  -12.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2196  -13.6070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188  -11.4985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688  -13.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Hexacosafluorotridec-1-ene

>  <INPUT>
DTXSID60895515

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895515

>  <PREFERRED_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Hexacosafluorotridec-1-ene

>  <CASRN>
66325-97-1

>  <INCHIKEY>
SAUHTGPUGJWMNX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Hexacosafluorotridec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C13F26/c14-1(2(15)16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)39

>  <MOLECULAR_FORMULA>
C13F26

>  <AVERAGE_MASS>
650.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
649.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-1-ene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    1.3869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    2.7739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    1.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.2063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.6620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.4585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.0431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -1.7079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -0.1949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -2.2925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    1.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.4442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -3.5418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -2.9458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -2.3727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-1-ene

>  <INPUT>
DTXSID30896312

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896312

>  <PREFERRED_NAME>
1,1,2,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-1-ene

>  <CASRN>
287101-12-6

>  <INCHIKEY>
ZJXHFKZMJPKCSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(2(8)9)3(10,11)4(12,5(13,14)15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,3-Pentafluoro-3-[(trifluoroethenyl)oxy]prop-1-ene
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    2.7720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    2.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.2248   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.2997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    1.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.1488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    0.3746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    1.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -0.8616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -0.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -2.0977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,3-Pentafluoro-3-[(trifluoroethenyl)oxy]prop-1-ene

>  <INPUT>
DTXSID50896617

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896617

>  <PREFERRED_NAME>
1,1,2,3,3-Pentafluoro-3-[(trifluoroethenyl)oxy]prop-1-ene

>  <CASRN>
64080-43-9

>  <INCHIKEY>
NKCGXGYJCHOICG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3-Pentafluoro-3-[(trifluoroethenyl)oxy]prop-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5F8O/c6-1(2(7)8)5(12,13)14-4(11)3(9)10

>  <MOLECULAR_FORMULA>
C5F8O

>  <AVERAGE_MASS>
228.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
227.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,4,4,4-Heptafluoro-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -2.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.7739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -3.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -4.6307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.5712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -4.1189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -1.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -3.8069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -4.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.7335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -5.3546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,4,4,4-Heptafluoro-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID60175945

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60175945

>  <PREFERRED_NAME>
1,1,2,3,4,4,4-Heptafluoro-3-(trifluoromethyl)but-1-ene

>  <CASRN>
21581-82-8

>  <INCHIKEY>
CPAQQPJFMVGXBQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,4,4,4-Heptafluoro-3-(trifluoromethyl)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5F10/c6-1(2(7)8)3(9,4(10,11)12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5F10

>  <AVERAGE_MASS>
250.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
249.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.4083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    2.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    2.9818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.4476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    3.5261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    4.3427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    2.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    4.8871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    4.9490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    6.5203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    3.5138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    5.0108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    3.5756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    6.5698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    5.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    7.6090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    6.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    3.6499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    5.1222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    8.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    6.9162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    8.9700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.7591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    6.7059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    3.6994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    5.1840   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    9.7742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    8.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   10.3434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.5633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    1.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    6.5450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    9.6505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   11.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   11.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    0.8413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    2.3508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482    0.3217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732    5.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    7.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    7.9060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    1.1135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.3835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.9032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908    7.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    8.7102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    9.2670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   10.0712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084    8.5494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135   10.6279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane

>  <INPUT>
DTXSID60881317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881317

>  <PREFERRED_NAME>
1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane

>  <CASRN>
54208-66-1

>  <INCHIKEY>
SSSVHFOLCNGWKK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane

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

>  <INCHI_STRING>
InChI=1/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38

>  <MOLECULAR_FORMULA>
C16F34O4

>  <AVERAGE_MASS>
902.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
901.925366022

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2,4,4-Pentafluoro-3-(trifluoromethyl)buta-1,3-diene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.7305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.1916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.7129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.6298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -2.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    1.0076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -1.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    1.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2,4,4-Pentafluoro-3-(trifluoromethyl)buta-1,3-diene

>  <INPUT>
DTXSID20615933

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20615933

>  <PREFERRED_NAME>
1,1,2,4,4-Pentafluoro-3-(trifluoromethyl)buta-1,3-diene

>  <CASRN>
384-04-3

>  <INCHIKEY>
GHWUXRFRFCNVJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,4,4-Pentafluoro-3-(trifluoromethyl)buta-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C5F8/c6-2(4(9)10)1(3(7)8)5(11,12)13

>  <MOLECULAR_FORMULA>
C5F8

>  <AVERAGE_MASS>
212.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
211.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2-Tribromo-1-(nonafluorobutyl)ethane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    2.7274   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.7032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.1521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    2.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    0.0426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    1.4916   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.4063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.6179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.7458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.8538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432   -1.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6069   -1.9390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    0.0852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827   -2.5143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,2-Tribromo-1-(nonafluorobutyl)ethane

>  <INPUT>
DTXSID40380272

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40380272

>  <PREFERRED_NAME>
1,1,2-Tribromo-1-(nonafluorobutyl)ethane

>  <CASRN>
59665-24-6

>  <INCHIKEY>
LEHFCMSFGKMRKH-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6-Tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6H2Br3F9/c7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2

>  <MOLECULAR_FORMULA>
C6H2Br3F9

>  <AVERAGE_MASS>
484.78

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.756293

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,2-Trifluorobuta-1,3-diene
Actelion Java MolfileCreator 1.0

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    1.3840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    2.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.4526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    0.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.8366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    2.9052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Molecule Name>
1,1,2-Trifluorobuta-1,3-diene

>  <INPUT>
DTXSID50971913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50971913

>  <PREFERRED_NAME>
1,1,2-Trifluorobuta-1,3-diene

>  <CASRN>
565-65-1

>  <INCHIKEY>
FWTUDISDSYABRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2-Trifluorobuta-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C4H3F3/c1-2-3(5)4(6)7/h2H,1H2

>  <MOLECULAR_FORMULA>
C4H3F3

>  <AVERAGE_MASS>
108.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
108.018684586

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhexan-2-one
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.2142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -2.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -1.9133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.1652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.3181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -1.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -0.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -3.0172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -2.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -1.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437   -3.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6042   -3.2011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656   -3.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4137   -1.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -4.4154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhexan-2-one

>  <INPUT>
DTXSID90544625

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90544625

>  <PREFERRED_NAME>
1,1,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhexan-2-one

>  <CASRN>
106693-00-9

>  <INCHIKEY>
YWOBOCYPEYNWHE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3,3,4,4,5,5,6,6,6-Undecafluoro-1-methoxyhexan-2-one

>  <SMILES>
COC(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O2/c1-20-4(10,11)2(19)3(8,9)5(12,13)6(14,15)7(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C7H3F11O2

>  <AVERAGE_MASS>
328.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3,3-Tetramethyl-1,3-bis((perfluorohexyl)ethyl)disiloxane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.6621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.2387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    1.3668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.1281   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.1175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.4950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    0.9077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    0.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -0.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    2.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673    1.6978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    1.0358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    0.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    3.0647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    2.4880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    2.4026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.8260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243    1.2494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720    3.8549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009    3.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.1928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708    2.6162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911    2.0396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389    4.6451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677    4.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    3.9830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    1.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094    3.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3579    2.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950    5.4352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9346    4.8586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193    4.7732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    2.1677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    4.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3014    5.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7248    3.6199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2725    6.2254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    2.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    5.5634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3868    4.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6255    5.7769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489    3.7481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966    6.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3,3-Tetramethyl-1,3-bis((perfluorohexyl)ethyl)disiloxane

>  <INPUT>
DTXSID90647766

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90647766

>  <PREFERRED_NAME>
1,1,3,3-Tetramethyl-1,3-bis((perfluorohexyl)ethyl)disiloxane

>  <CASRN>
71363-70-7

>  <INCHIKEY>
TUKNJUVZUHUEOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3,3-Tetramethyl-1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)disiloxane

>  <SMILES>
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H20F26OSi2/c1-48(2,7-5-9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)47-49(3,4)8-6-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h5-8H2,1-4H3

>  <MOLECULAR_FORMULA>
C20H20F26OSi2

>  <AVERAGE_MASS>
826.507

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
826.063750572

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3,4,4,4-Hexafluoro-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.4602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    0.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.4599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.0578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.0463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    1.9201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -0.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -2.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -1.1268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3,4,4,4-Hexafluoro-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID50896298

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896298

>  <PREFERRED_NAME>
1,1,3,4,4,4-Hexafluoro-3-(trifluoromethyl)but-1-ene

>  <CASRN>
1840-17-1

>  <INCHIKEY>
UDLSJLBLIOSNHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3,4,4,4-Hexafluoro-3-(trifluoromethyl)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5HF9/c6-2(7)1-3(8,4(9,10)11)5(12,13)14/h1H

>  <MOLECULAR_FORMULA>
C5HF9

>  <AVERAGE_MASS>
232.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
231.993453499

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)trisiloxane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -2.1086   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.3401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -3.5224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    3.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -4.2293   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    3.9734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    3.9734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    5.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -4.9240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -5.4359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -2.8764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    5.5334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    5.5334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    7.0204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -6.3379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    7.0935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    7.0935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    8.5805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -7.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   10.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    8.6536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    8.6536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -8.2514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -5.6919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -7.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891   -8.9461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -6.3866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3367   -8.4342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -9.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1290   -7.0813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6896   -9.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -9.8481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9827  -10.3478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4819   -7.7883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)trisiloxane

>  <INPUT>
DTXSID70895642

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895642

>  <PREFERRED_NAME>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)trisiloxane

>  <CASRN>
147986-73-0

>  <INCHIKEY>
HUTZLVJBHGQMEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)trisiloxane

>  <SMILES>
C[SiH](O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H24F18O2Si3/c1-38(36-39(2,3)8-6-10(18,19)12(22,23)14(26,27)16(30,31)32)37-40(4,5)9-7-11(20,21)13(24,25)15(28,29)17(33,34)35/h38H,6-9H2,1-5H3

>  <MOLECULAR_FORMULA>
C17H24F18O2Si3

>  <AVERAGE_MASS>
686.603

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
686.079666552

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.1068   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.5194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -1.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    3.9091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -4.2258   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    3.9822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    3.9822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    5.4679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -4.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -5.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.8740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    5.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    5.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    7.0267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -6.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    7.0998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    7.0998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    8.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -7.0511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    8.6586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    8.6586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   10.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -8.2567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -5.6993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780   -7.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   10.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   10.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   11.7031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -8.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -6.3935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -8.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   13.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   11.7761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   11.7761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356   -9.6572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1213   -7.0998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6815   -9.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9752  -10.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4731   -7.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0333   -9.8520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270  -11.0576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8248   -8.5003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3850  -10.5583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7368  -11.2647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6909  -11.7640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1766   -9.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <INPUT>
DTXSID90895689

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895689

>  <PREFERRED_NAME>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <CASRN>
521069-00-1

>  <INCHIKEY>
VSLHCOZVHMYAKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3,5,5-Pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <SMILES>
C[SiH](O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H24F26O2Si3/c1-50(48-51(2,3)8-6-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)49-52(4,5)9-7-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h50H,6-9H2,1-5H3

>  <MOLECULAR_FORMULA>
C21H24F26O2Si3

>  <AVERAGE_MASS>
886.634

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
886.066891856

>  <MOL_FILE>
MOL_FILE

$$$$
1,1,3-Trichloro-1,2,2,3,3-pentafluoropropane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -2.8504   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -1.3450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.2221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -1.2710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -2.6900   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1,1,3-Trichloro-1,2,2,3,3-pentafluoropropane

>  <INPUT>
DTXSID10873888

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10873888

>  <PREFERRED_NAME>
1,1,3-Trichloro-1,2,2,3,3-pentafluoropropane

>  <CASRN>
1652-81-9

>  <INCHIKEY>
PSVOCRUYXNEMNE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,3-Trichloro-1,2,2,3,3-pentafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C3Cl3F5/c4-2(5,9)1(7,8)3(6,10)11

>  <MOLECULAR_FORMULA>
C3Cl3F5

>  <AVERAGE_MASS>
237.38

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
235.8985739

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Bis((perfluoro-1-nonyl)ethyloxy)-N-(2-hydroxyethyl)-2-oxa-3-aza-1-phosphapentan-5-ol 1-oxide
Actelion Java MolfileCreator 1.0

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -0.6940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.3514   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.7914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.0974   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    0.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -0.5966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.6558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    4.0543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.8888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    2.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    5.4057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    0.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -0.4992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    4.0056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    6.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    4.7117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    6.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.0105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    1.5462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7571   -0.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    7.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    6.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    8.1085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -1.7045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485    0.8522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1085   -1.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    8.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    7.4146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    9.4599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4024   -2.3985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8999    0.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4599   -1.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   10.2513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    8.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   10.8114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.5479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7660   -3.1046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8114   -2.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   11.6027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   10.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   12.1628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6027   -1.2540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1052   -3.8108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1628   -3.2994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   12.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   11.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   13.5142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9542   -1.9480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4566   -4.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5142   -4.0056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   14.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   12.8202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   14.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3056   -2.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8202   -5.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8656   -4.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   15.6570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   14.1717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   16.2170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6570   -3.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1717   -5.9049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2170   -5.4057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   17.5685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   17.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8407   15.5109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5685   -6.0997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0084   -4.0543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5231   -6.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  0  0  0  0
 66 72  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Bis((perfluoro-1-nonyl)ethyloxy)-N-(2-hydroxyethyl)-2-oxa-3-aza-1-phosphapentan-5-ol 1-oxide

>  <INPUT>
DTXSID30144320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30144320

>  <PREFERRED_NAME>
1,1-Bis((perfluoro-1-nonyl)ethyloxy)-N-(2-hydroxyethyl)-2-oxa-3-aza-1-phosphapentan-5-ol 1-oxide

>  <CASRN>
101896-22-4

>  <INCHIKEY>
SCLANBGRWSJHLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
OCCN(CCO)OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H18F38NO6P/c27-9(28,11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)25(59,60)61)1-7-69-72(68,71-65(3-5-66)4-6-67)70-8-2-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(57,58)26(62,63)64/h66-67H,1-8H2

>  <MOLECULAR_FORMULA>
C26H18F38NO6P

>  <AVERAGE_MASS>
1193.344

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1193.026494496

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Bis(trifluoromethyl)ethene
Actelion Java MolfileCreator 1.0

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -2.1585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.6968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -0.6114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -2.0586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Bis(trifluoromethyl)ethene

>  <INPUT>
DTXSID9052056

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9052056

>  <PREFERRED_NAME>
1,1-Bis(trifluoromethyl)ethene

>  <CASRN>
382-10-5

>  <INCHIKEY>
QMIWYOZFFSLIAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,3-Trifluoro-2-(trifluoromethyl)prop-1-ene

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

>  <INCHI_STRING>
InChI=1S/C4H2F6/c1-2(3(5,6)7)4(8,9)10/h1H2

>  <MOLECULAR_FORMULA>
C4H2F6

>  <AVERAGE_MASS>
164.05

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
164.006069042

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride
Actelion Java MolfileCreator 1.0

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.6682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -1.0831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    1.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -2.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -1.0084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    1.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    4.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    4.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -3.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -3.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    0.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    4.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -4.2326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    0.4482   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    6.4734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -5.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    1.8300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    7.2826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -6.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -7.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -7.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -7.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -9.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -9.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -9.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353  -10.7185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288  -10.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088  -10.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100  -12.1626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035  -12.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341  -12.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847  -13.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782  -13.5320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594  -13.5320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594  -15.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528  -14.9760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847  -14.9760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341  -16.4948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275  -16.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100  -16.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088  -17.9389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835  -19.3830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022  -17.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353  -17.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride

>  <INPUT>
DTXSID00468500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00468500

>  <PREFERRED_NAME>
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride

>  <CASRN>
865758-36-7

>  <INCHIKEY>
BYTTZNJBGFBIDO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-{Chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methylene}bis(4-methoxybenzene)

>  <SMILES>
COC1=CC=C(C=C1)C(Cl)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3

>  <MOLECULAR_FORMULA>
C31H22ClF17O2

>  <AVERAGE_MASS>
784.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
784.1036864

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Dichloro-3,3,3-trimethyl((perfluorohexyl)ethyl)disiloxane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.2522   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -2.5044   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.9215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.1227   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -1.1227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.2591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    0.4750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -0.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    1.2738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    2.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    0.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    2.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837    3.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518    0.8204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    2.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1147    1.6192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359    4.2532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6869    3.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391    4.4691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3561    2.4180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881    5.0520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Dichloro-3,3,3-trimethyl((perfluorohexyl)ethyl)disiloxane

>  <INPUT>
DTXSID20241211

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20241211

>  <PREFERRED_NAME>
1,1-Dichloro-3,3,3-trimethyl((perfluorohexyl)ethyl)disiloxane

>  <CASRN>
94237-17-9

>  <INCHIKEY>
KPVGLNAGKNDXKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1-Dichloro-3,3,3-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)disiloxane

>  <SMILES>
C[Si](C)(C)O[Si](Cl)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13Cl2F13OSi2/c1-28(2,3)27-29(12,13)5-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C11H13Cl2F13OSi2

>  <AVERAGE_MASS>
535.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
533.9674396

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -1.9691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    0.6647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -1.4423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -0.6271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -1.8688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.1881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    1.7935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -0.5393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.2759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.8813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.4390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -1.1539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066    0.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione

>  <INPUT>
DTXSID90509057

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90509057

>  <PREFERRED_NAME>
1,1-Difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione

>  <CASRN>
61894-06-2

>  <INCHIKEY>
MMQBZJXQJGQEHQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1-Difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione

>  <SMILES>
CC(C)(C)C(=O)CC(=O)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F5O3/c1-7(2,3)5(15)4-6(16)8(10,11)17-9(12,13)14/h4H2,1-3H3

>  <MOLECULAR_FORMULA>
C9H11F5O3

>  <AVERAGE_MASS>
262.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.062835029

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Dihydroperfluoroheptyl acrylate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -1.8995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.6704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -1.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -2.5364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    0.0335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -2.0001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -3.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -2.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -1.3185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -3.8884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -3.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980   -1.9777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -4.5476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120   -3.9778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -2.6258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -5.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4640   -4.6594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8160   -3.8213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1680   -4.4806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2350   -5.8884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5200   -3.6426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8719   -4.3018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Molecule Name>
1,1-Dihydroperfluoroheptyl acrylate

>  <INPUT>
DTXSID80204488

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80204488

>  <PREFERRED_NAME>
1,1-Dihydroperfluoroheptyl acrylate

>  <CASRN>
559-11-5

>  <INCHIKEY>
XJAVADKMAMZXPW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C10H5F13O2/c1-2-4(24)25-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C10H5F13O2

>  <AVERAGE_MASS>
404.127

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
1,1-Octanediol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.8089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    1.6178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.9991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.4267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    3.8080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    3.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    4.6169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    2.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    5.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    2.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    4.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    3.6089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    6.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    5.6497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    4.4178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    7.0311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559    6.4586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879    5.7369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    8.0515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,1-Octanediol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-

>  <INPUT>
DTXSID10185115

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10185115

>  <PREFERRED_NAME>
1,1-Octanediol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-

>  <CASRN>
31185-69-0

>  <INCHIKEY>
AORZBMCWTIRHFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctane-1,1-diol

>  <SMILES>
OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1,24-25H

>  <MOLECULAR_FORMULA>
C8H3F15O2

>  <AVERAGE_MASS>
416.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.989351782

>  <MOL_FILE>
MOL_FILE

$$$$
1,12-Bis(perfluorodecyl)-2,11-diiodododecane
Actelion Java MolfileCreator 1.0

 76 75  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -2.0800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.0800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.2389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -1.2389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.1364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.3978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.8868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -1.6254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    0.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -1.0457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106   -0.7843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.8300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    1.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -1.6936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    0.0682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    2.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3087    2.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.8525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1498    0.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    3.5235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6841    3.0007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0362    4.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5252    1.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0594    3.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205   -0.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001    5.2285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9005    2.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347    4.6943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   -1.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7868    6.0696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2758    3.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8100    5.5467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9912   -2.7393   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.2983   -0.4660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1621    6.9221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    4.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1853    6.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -1.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0378    5.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5375    7.7632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5606    7.2403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1851    0.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6848   -2.3528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7761   -1.7618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4468   -0.3978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9237   -3.0007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0151   -2.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857   -1.0571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1626   -3.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2540   -3.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   -1.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4129   -4.3305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   -3.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294   -2.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6404   -4.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7205   -4.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3683   -3.0348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8794   -5.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9594   -5.0694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6073   -3.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1069   -6.3083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1983   -5.7172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8689   -4.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3572   -6.9562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4372   -6.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1078   -5.0012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5961   -7.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6762   -7.0584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8351   -8.2974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3240   -5.6831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9151   -7.7177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
M  END
>  <Molecule Name>
1,12-Bis(perfluorodecyl)-2,11-diiodododecane

>  <INPUT>
DTXSID60896825

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896825

>  <PREFERRED_NAME>
1,12-Bis(perfluorodecyl)-2,11-diiodododecane

>  <CASRN>
1980048-92-7

>  <INCHIKEY>
DQXIYVFFIHADCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Dotetracontafluoro-12,21-diiododotriacontane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C32H22F42I2/c33-13(34,15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)9-11(75)7-5-3-1-2-4-6-8-12(76)10-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h11-12H,1-10H2

>  <MOLECULAR_FORMULA>
C32H22F42I2

>  <AVERAGE_MASS>
1458.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1457.91402

>  <MOL_FILE>
MOL_FILE

$$$$
1,12-Bis(perfluorodecyl)-n-dodecane
Actelion Java MolfileCreator 1.0

 74 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    1.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    2.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    2.2139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.7234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.1263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.5480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.0438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    1.4467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -1.2275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.7672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -1.9071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -1.3152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445    0.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.5866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364   -2.0057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -0.6028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -2.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -3.9566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -1.2823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681   -3.3757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -4.6471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2586   -1.9728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395   -4.0552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285   -5.3156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300   -2.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   -4.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2998   -5.9952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8014   -3.3319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823   -5.4143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -4.6142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9250   -5.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1964   -4.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4677   -5.1732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7391   -4.3731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9885   -5.0526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2599   -4.2525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5313   -4.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8027   -4.1319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0740   -4.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3454   -4.0114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6168   -4.6909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3072   -3.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.8057   -5.9623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.8881   -5.3814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5786   -3.9895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.0771   -6.6528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1595   -6.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8500   -4.6580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3485   -7.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.4309   -6.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1214   -5.3485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6198   -8.0228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6913   -7.4309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3708   -6.0280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.8802   -8.7023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.9626   -8.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6422   -6.7076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.1516   -9.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.2340   -8.8009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9135   -7.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.4230  -10.0723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.5054   -9.4805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1849   -8.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6943  -10.7518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.7768  -10.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4563   -8.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9657  -11.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.0481  -10.8505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2371  -12.1218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7276   -9.4476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.3195  -11.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
M  END
>  <Molecule Name>
1,12-Bis(perfluorodecyl)-n-dodecane

>  <INPUT>
DTXSID40896828

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896828

>  <PREFERRED_NAME>
1,12-Bis(perfluorodecyl)-n-dodecane

>  <CASRN>
1980039-46-0

>  <INCHIKEY>
VABACYFDDRVUKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Dotetracontafluorodotriacontane

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

>  <INCHI_STRING>
InChI=1S/C32H24F42/c33-13(34,15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)11-9-7-5-3-1-2-4-6-8-10-12-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h1-12H2

>  <MOLECULAR_FORMULA>
C32H24F42

>  <AVERAGE_MASS>
1206.477

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1206.120733619

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.3462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    1.3724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.2240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -1.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -1.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -1.8545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -3.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -3.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -1.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -4.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -3.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -4.0676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -3.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -4.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -2.9178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -0.4822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410   -1.7803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -5.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -5.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride

>  <INPUT>
DTXSID50880612

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880612

>  <PREFERRED_NAME>
1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride

>  <CASRN>
68318-34-3

>  <INCHIKEY>
SLYWOXPMQGKVAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1/C7F14O2S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23

>  <MOLECULAR_FORMULA>
C7F14O2S

>  <AVERAGE_MASS>
414.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.939544696

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,2,3,3,4,5,5,6,6-Decafluoro-4-(pentafluoroethyl)cyclohexanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -0.1954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.2090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    1.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    2.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.9403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    2.2226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    3.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    2.2226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.9403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    3.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    5.0680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    3.7857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    4.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    4.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    3.7857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    5.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    6.0449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    5.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    6.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    7.5836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    7.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    7.9256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    9.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,2,3,3,4,5,5,6,6-Decafluoro-4-(pentafluoroethyl)cyclohexanesulfonyl fluoride

>  <INPUT>
DTXSID90880590

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880590

>  <PREFERRED_NAME>
1,2,2,3,3,4,5,5,6,6-Decafluoro-4-(pentafluoroethyl)cyclohexanesulfonyl fluoride

>  <CASRN>
68156-06-9

>  <INCHIKEY>
ZUNLKLHLASQCRH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,5,5,6,6-Decafluoro-4-(pentafluoroethyl)cyclohexane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C1(F)F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C8F16O2S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)7(20,27(24,25)26)6(18,19)3(1,12)13

>  <MOLECULAR_FORMULA>
C8F16O2S

>  <AVERAGE_MASS>
464.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.936351022

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,2,3,3,4,5,5-Octafluoro-4-(trifluoromethyl)-Cyclopentanecarbonyl fluoride
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -1.1511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.1754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.1696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    2.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    1.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    0.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    2.7143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.6964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    3.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    3.5625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    4.2168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    2.7991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    4.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    5.1135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    5.8769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    5.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    6.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,2,3,3,4,5,5-Octafluoro-4-(trifluoromethyl)-Cyclopentanecarbonyl fluoride

>  <INPUT>
DTXSID80889315

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80889315

>  <PREFERRED_NAME>
1,2,2,3,3,4,5,5-Octafluoro-4-(trifluoromethyl)-Cyclopentanecarbonyl fluoride

>  <CASRN>
1646599-70-3

>  <INCHIKEY>
RNEZGUURLCNROK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,5,5-Octafluoro-4-(trifluoromethyl)cyclopentane-1-carbonyl fluoride

>  <SMILES>
FC(=O)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C7F12O/c8-1(20)2(9)4(11,12)3(10,7(17,18)19)6(15,16)5(2,13)14

>  <MOLECULAR_FORMULA>
C7F12O

>  <AVERAGE_MASS>
328.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4,5-Pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    2.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    3.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    3.1879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.8896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    4.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    2.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    3.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    2.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    4.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    4.6459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    4.8807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    2.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    5.4491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    6.0174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    6.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    3.9293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4,5-Pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID80896342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896342

>  <PREFERRED_NAME>
1,2,3,4,5-Pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
17480-16-9

>  <INCHIKEY>
MESQHETYOOSPOO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,8(16,17)18)9(19,20)21

>  <MOLECULAR_FORMULA>
C9F12

>  <AVERAGE_MASS>
336.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    2.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    2.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    1.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    3.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    3.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    4.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    4.6488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    4.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    6.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    6.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    6.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    7.7399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    7.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    7.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    9.2854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    9.3579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    9.3579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   10.8310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   10.9034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   10.9034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   12.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   12.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   12.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   13.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   13.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   13.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   15.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   15.5401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   15.5401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   17.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   18.5588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   17.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   17.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene

>  <INPUT>
DTXSID60850649

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60850649

>  <PREFERRED_NAME>
1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene

>  <CASRN>
54387-09-6

>  <INCHIKEY>
XEEKUPFDNJGSMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene

>  <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36

>  <MOLECULAR_FORMULA>
C14F22

>  <AVERAGE_MASS>
586.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
585.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4,5-Pentafluoro-6-(heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    2.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    3.2096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -1.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.8957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    4.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    2.4881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.1742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    2.0651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    4.6776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    4.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.8738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    5.4863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150    4.9140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5466    5.7226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366    3.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    6.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4,5-Pentafluoro-6-(heptafluoropropyl)benzene

>  <INPUT>
DTXSID50895640

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895640

>  <PREFERRED_NAME>
1,2,3,4,5-Pentafluoro-6-(heptafluoropropyl)benzene

>  <CASRN>
54326-26-0

>  <INCHIKEY>
QLOLJBGOVYZWBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-(heptafluoropropyl)benzene

>  <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,16)8(17,18)9(19,20)21

>  <MOLECULAR_FORMULA>
C9F12

>  <AVERAGE_MASS>
336.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4,5-Pentafluoro-6-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    2.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.2096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.8957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    4.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.4880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.1742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    3.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    2.0651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    4.6775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    4.1053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    2.8737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    5.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    4.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0363    3.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    6.2947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    5.7225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    6.5311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2679    4.4909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    7.1033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4,5-Pentafluoro-6-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID20895753

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895753

>  <PREFERRED_NAME>
1,2,3,4,5-Pentafluoro-6-(nonafluorobutyl)benzene

>  <CASRN>
19108-38-4

>  <INCHIKEY>
MOMGZHIBLGUISR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-(nonafluorobutyl)benzene

>  <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F14/c11-2-1(3(12)5(14)6(15)4(2)13)7(16,17)8(18,19)9(20,21)10(22,23)24

>  <MOLECULAR_FORMULA>
C10F14

>  <AVERAGE_MASS>
386.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4,5-Pentafluoro-6-(pentafluoroethoxy)benzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    2.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    3.8666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    3.8666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    4.6496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    4.6496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    4.6496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    6.1915   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    6.9744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    8.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    5.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    7.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    8.5283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    9.0945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    6.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4,5-Pentafluoro-6-(pentafluoroethoxy)benzene

>  <INPUT>
DTXSID40896489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896489

>  <PREFERRED_NAME>
1,2,3,4,5-Pentafluoro-6-(pentafluoroethoxy)benzene

>  <CASRN>
159752-92-8

>  <INCHIKEY>
DXCBQWWXMZTQFK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-(pentafluoroethoxy)benzene

>  <SMILES>
FC1=C(F)C(F)=C(OC(F)(F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C8F10O/c9-1-2(10)4(12)6(5(13)3(1)11)19-8(17,18)7(14,15)16

>  <MOLECULAR_FORMULA>
C8F10O

>  <AVERAGE_MASS>
302.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,3,4-Tetrafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.8057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    3.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    3.1981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.3511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.8925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.7848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    2.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    3.2849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359   -0.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -1.0536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    2.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    4.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    4.8840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    2.8510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    5.4542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    6.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    6.1111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.9419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,3,4-Tetrafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

>  <INPUT>
DTXSID80896362

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896362

>  <PREFERRED_NAME>
1,2,3,4-Tetrafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

>  <CASRN>
112754-12-8

>  <INCHIKEY>
FJPYWQSQUDKSOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4-Tetrafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

>  <SMILES>
FC1=C(F)C(F)=C(C(=C1F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F14/c11-3-1(7(15,9(19,20)21)10(22,23)24)2(8(16,17)18)4(12)6(14)5(3)13

>  <MOLECULAR_FORMULA>
C10F14

>  <AVERAGE_MASS>
386.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trichloromethyl)benzene
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.4329   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.1645   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.5956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.8782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    3.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    3.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -0.5566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.6821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    5.5659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    0.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    4.0693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    2.8448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    4.8732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    5.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    5.6772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    3.6487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    6.2461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    6.8151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    6.8893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    4.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trichloromethyl)benzene

>  <INPUT>
DTXSID00896369

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896369

>  <PREFERRED_NAME>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trichloromethyl)benzene

>  <CASRN>
136264-73-8

>  <INCHIKEY>
HVSWWIQGNBXLNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trichloromethyl)benzene

>  <SMILES>
FC1=C(F)C(=C(F)C(F)=C1C(Cl)(Cl)Cl)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10Cl3F11/c11-8(12,13)2-5(16)3(14)1(4(15)6(2)17)7(18,9(19,20)21)10(22,23)24

>  <MOLECULAR_FORMULA>
C10Cl3F11

>  <AVERAGE_MASS>
435.44

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
433.8889929

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.3567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -3.6096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -1.3567   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.6096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -4.3315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -4.3315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.2365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -2.0786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -4.3315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -5.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -5.5637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -5.0534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.9499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -5.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -6.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -3.6718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.5683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -2.1409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
>  <Molecule Name>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <INPUT>
DTXSID40896383

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896383

>  <PREFERRED_NAME>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <CASRN>
20017-50-9

>  <INCHIKEY>
AIMRZXIGISGIMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=C(F)C(F)=C(C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9F11NO2/c10-2-1(7(14,8(15,16)17)9(18,19)20)3(11)5(13)6(4(2)12)21(22)23

>  <MOLECULAR_FORMULA>
C9F11NO2

>  <AVERAGE_MASS>
363.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.975338037

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,4,5-Tetrafluoro-3-(heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.7903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    2.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.3253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    0.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    3.1248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    3.1248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    2.4196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    4.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.9211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    4.4744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    3.9151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    3.2099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    5.2647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    4.7054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    5.4957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    3.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    6.0550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
1,2,4,5-Tetrafluoro-3-(heptafluoropropyl)benzene

>  <INPUT>
DTXSID30895628

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895628

>  <PREFERRED_NAME>
1,2,4,5-Tetrafluoro-3-(heptafluoropropyl)benzene

>  <CASRN>
153817-18-6

>  <INCHIKEY>
RUCXHAOMVXFEPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,4,5-Tetrafluoro-3-(heptafluoropropyl)benzene

>  <SMILES>
FC1=CC(F)=C(F)C(=C1F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9HF11/c10-2-1-3(11)6(13)4(5(2)12)7(14,15)8(16,17)9(18,19)20/h1H

>  <MOLECULAR_FORMULA>
C9HF11

>  <AVERAGE_MASS>
318.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.990259825

>  <MOL_FILE>
MOL_FILE

$$$$
1,2,4-Trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -1.3550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.6052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.3550   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -3.6052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -4.3262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -4.3262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.2362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.0761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -4.3262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -5.7683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -5.5569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -2.9463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -2.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -5.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -5.5569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -5.7683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -6.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -3.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.5664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -2.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.1382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -5.7683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -3.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -6.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -6.8622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -4.7489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -6.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
>  <Molecule Name>
1,2,4-Trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <INPUT>
DTXSID20896407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896407

>  <PREFERRED_NAME>
1,2,4-Trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <CASRN>
20017-51-0

>  <INCHIKEY>
PVICYOGEJBAIKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,4-Trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=C(C(F)=C(C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F17NO2/c13-3-1(7(16,9(18,19)20)10(21,22)23)4(14)5(15)6(30(31)32)2(3)8(17,11(24,25)26)12(27,28)29

>  <MOLECULAR_FORMULA>
C12F17NO2

>  <AVERAGE_MASS>
513.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.965757015

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Bis(perfluorobutyl)ethene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.4227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -1.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -2.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -3.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -3.6921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -2.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -4.4007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -4.9228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -4.1148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -5.6314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -6.1535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -6.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -7.3096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193   -6.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -8.0306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474   -8.5403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6273   -7.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -9.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0555   -9.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353   -8.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248  -10.4796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8635  -11.0017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6715  -12.2324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434  -10.1937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6328  -11.7227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Bis(perfluorobutyl)ethene

>  <INPUT>
DTXSID10895409

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895409

>  <PREFERRED_NAME>
1,2-Bis(perfluorobutyl)ethene

>  <CASRN>
84551-43-9

>  <INCHIKEY>
FSOCDJTVKIHJDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-Octadecafluorodec-5-ene

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

>  <INCHI_STRING>
InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H

>  <MOLECULAR_FORMULA>
C10H2F18

>  <AVERAGE_MASS>
464.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.986906998

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Bis(perfluorohexyl)ethene
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -1.2287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -1.9486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -2.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -1.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.1773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -3.6862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -2.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -4.4060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -4.9149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -4.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -5.6348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -6.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -5.3245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -6.8511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -7.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305   -6.5532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -8.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -8.6011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607   -8.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674   -9.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4451   -8.9362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387  -10.4752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8865  -10.9841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2642  -10.1649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578  -11.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6933  -12.2128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0709  -11.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646  -12.9202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -13.4415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8777  -12.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713  -14.1614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3192  -14.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6968  -13.8511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904  -15.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1259  -15.8990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9326  -17.1277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5036  -15.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8972  -16.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Bis(perfluorohexyl)ethene

>  <INPUT>
DTXSID60895530

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895530

>  <PREFERRED_NAME>
1,2-Bis(perfluorohexyl)ethene

>  <CASRN>
56523-43-4

>  <INCHIKEY>
SFEKJPRYZMFTFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-7-ene

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

>  <INCHI_STRING>
InChI=1S/C14H2F26/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2-4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h1-2H

>  <MOLECULAR_FORMULA>
C14H2F26

>  <AVERAGE_MASS>
664.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.974132302

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Decanediol, 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.6610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.8823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.5321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.0448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.9719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -3.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -1.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -3.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -3.3052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -1.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -4.5265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1342   -3.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9633   -2.5994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -5.1763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899   -4.6049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456   -3.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2013   -4.4256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2686   -5.8374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5570   -3.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9127   -4.2464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Decanediol, 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-

>  <INPUT>
DTXSID10437924

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10437924

>  <PREFERRED_NAME>
1,2-Decanediol, 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-

>  <CASRN>
147274-18-8

>  <INCHIKEY>
UAEMJXPBHSWBQB-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-1,2-diol

>  <SMILES>
OCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F13O2/c11-5(12,2-1-4(25)3-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,24-25H,1-3H2

>  <MOLECULAR_FORMULA>
C10H9F13O2

>  <AVERAGE_MASS>
408.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    2.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.4563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.6080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.9987   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    2.4120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    3.8027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    1.1517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    3.2160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    2.5315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620    1.8579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    3.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977    1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane

>  <INPUT>
DTXSID90663082

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90663082

>  <PREFERRED_NAME>
1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane

>  <CASRN>
885275-98-9

>  <INCHIKEY>
XBBIHHOYLHDMRA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C4Br2F8O/c5-1(7,2(6,8)9)3(10,11)15-4(12,13)14

>  <MOLECULAR_FORMULA>
C4Br2F8O

>  <AVERAGE_MASS>
375.838

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
373.818816

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Dibromoperfluoroheptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.6610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.5587   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -0.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -3.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -3.8914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -3.3157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1516   -4.5524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -3.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769   -2.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269   -5.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -4.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172   -5.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3415   -3.2837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8916   -5.8851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Dibromoperfluoroheptane

>  <INPUT>
DTXSID10381190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10381190

>  <PREFERRED_NAME>
1,2-Dibromoperfluoroheptane

>  <CASRN>
678-32-0

>  <INCHIKEY>
HSLSYHFNCGWUKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2-Dibromo-1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7Br2F14/c8-1(10,6(9,19)20)2(11,12)3(13,14)4(15,16)5(17,18)7(21,22)23

>  <MOLECULAR_FORMULA>
C7Br2F14

>  <AVERAGE_MASS>
509.863

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.81432

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Dichloro(perfluoro-1-(ethoxymethoxy)ethane)
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    1.6826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.7580   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -1.3059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    0.2260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -1.0171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -0.2009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -1.7454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012   -2.2602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.5033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -4.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.6872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -4.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -5.4622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -3.9303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -5.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Dichloro(perfluoro-1-(ethoxymethoxy)ethane)

>  <INPUT>
DTXSID10893384

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893384

>  <PREFERRED_NAME>
1,2-Dichloro(perfluoro-1-(ethoxymethoxy)ethane)

>  <CASRN>
369371-42-6

>  <INCHIKEY>
YYUAHFLVASYSIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(1,2-Dichloro-1,2,2-trifluoroethoxy)(difluoro)methoxy]-1,1,2,2,2-pentafluoroethane

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

>  <INCHI_STRING>
InChI=1/C5Cl2F10O2/c6-1(8,9)2(7,10)18-5(16,17)19-4(14,15)3(11,12)13

>  <MOLECULAR_FORMULA>
C5Cl2F10O2

>  <AVERAGE_MASS>
352.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.9115663

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Dichloro(perfluoro-1-[(2-methoxyethoxy)methoxy]ethane)
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.6691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    1.7439   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    0.2242   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -1.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   -0.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -1.7190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -2.2421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -3.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -4.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -2.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -4.7085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811   -5.4185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -3.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -5.9417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -5.8669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -7.3119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -4.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -5.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Dichloro(perfluoro-1-[(2-methoxyethoxy)methoxy]ethane)

>  <INPUT>
DTXSID70893385

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893385

>  <PREFERRED_NAME>
1,2-Dichloro(perfluoro-1-[(2-methoxyethoxy)methoxy]ethane)

>  <CASRN>
369371-43-7

>  <INCHIKEY>
VHHPRADYROJREN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(1,2-Dichloro-1,2,2-trifluoroethoxy)(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1/C6Cl2F12O3/c7-1(9,10)2(8,11)21-6(19,20)23-4(14,15)3(12,13)22-5(16,17)18

>  <MOLECULAR_FORMULA>
C6Cl2F12O3

>  <AVERAGE_MASS>
418.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.9032872

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Dichloro-1,2,2-trifluoroethyl heptafluoropropyl ether
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    0.7828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.4443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    2.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    1.5655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    2.9195   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    2.3483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159    1.6925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    3.0465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699    1.0366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.1904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    2.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1239    0.3702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680   -0.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066    1.7242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4779   -0.2856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Dichloro-1,2,2-trifluoroethyl heptafluoropropyl ether

>  <INPUT>
DTXSID60881332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881332

>  <PREFERRED_NAME>
1,2-Dichloro-1,2,2-trifluoroethyl heptafluoropropyl ether

>  <CASRN>
106372-30-9

>  <INCHIKEY>
RDUGZRZKLLEFFJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,2,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1/C5Cl2F10O/c6-2(10,11)3(7,12)18-5(16,17)1(8,9)4(13,14)15

>  <MOLECULAR_FORMULA>
C5Cl2F10O

>  <AVERAGE_MASS>
336.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.9166517

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-Ethanediyl bis(perfluorobutanesulfonate)
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.3830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.2425   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.6699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.1189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.1826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.5991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -0.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    2.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    2.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.2485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    3.7817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    3.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.4106   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316    1.9449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.5812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    3.9978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    0.9616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -1.6639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985   -1.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    0.2917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -2.3338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -1.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326   -0.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -3.0037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052   -2.4203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751   -1.0373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057   -3.6736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -3.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4590   -4.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -1.7072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5119   -3.7709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-Ethanediyl bis(perfluorobutanesulfonate)

>  <INPUT>
DTXSID60897019

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897019

>  <PREFERRED_NAME>
1,2-Ethanediyl bis(perfluorobutanesulfonate)

>  <CASRN>
92982-03-1

>  <INCHIKEY>
BDECUGBELKMLSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethane-1,2-diyl bis(nonafluorobutane-1-sulfonate)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F18O6S2/c11-3(12,7(19,20)21)5(15,16)9(25,26)35(29,30)33-1-2-34-36(31,32)10(27,28)6(17,18)4(13,14)8(22,23)24/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4F18O6S2

>  <AVERAGE_MASS>
626.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.916187131

>  <MOL_FILE>
MOL_FILE

$$$$
1,2-dichloro(perfluoro-1-(methoxymethoxy)ethane)
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.8124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.6373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.3999   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -1.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.6748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -1.5873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -3.0495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.5248   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -2.7621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -3.4870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864   -1.9372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615   -4.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,2-dichloro(perfluoro-1-(methoxymethoxy)ethane)

>  <INPUT>
DTXSID90893408

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893408

>  <PREFERRED_NAME>
1,2-dichloro(perfluoro-1-(methoxymethoxy)ethane)

>  <CASRN>
874288-98-9

>  <INCHIKEY>
AVGSPEYUIJBWHJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2-Dichloro-1-[difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethane

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

>  <INCHI_STRING>
InChI=1/C4Cl2F8O2/c5-1(7,8)2(6,9)15-4(13,14)16-3(10,11)12

>  <MOLECULAR_FORMULA>
C4Cl2F8O2

>  <AVERAGE_MASS>
302.93

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.9147599

>  <MOL_FILE>
MOL_FILE

$$$$
1,3,3,4,4,5,5-Heptafluoro-Cyclopentene
Actelion Java MolfileCreator 1.0

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.2339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.6813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.3051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    3.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.0593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    0.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.7525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    4.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    2.5271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    3.8677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Molecule Name>
1,3,3,4,4,5,5-Heptafluoro-Cyclopentene

>  <INPUT>
DTXSID3074654

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3074654

>  <PREFERRED_NAME>
1,3,3,4,4,5,5-Heptafluoro-Cyclopentene

>  <CASRN>
1892-03-1

>  <INCHIKEY>
AWDCOETZVBNIIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3,3,4,4,5,5-Heptafluorocyclopent-1-ene

>  <SMILES>
FC1=CC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5HF7/c6-2-1-3(7,8)5(11,12)4(2,9)10/h1H

>  <MOLECULAR_FORMULA>
C5HF7

>  <AVERAGE_MASS>
194.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
193.996647173

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    0.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    2.2561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.3914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    1.7266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    2.5784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    3.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.3237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    3.4417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    2.7511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    3.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    2.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    1.4964   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0374    3.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920    3.1194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467    3.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8014    3.2921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4575    4.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9496    2.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0560    2.6360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7237    4.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2043    1.3813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3107    1.9453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5654    1.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    3.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4589    0.6906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

>  <INPUT>
DTXSID10895641

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895641

>  <PREFERRED_NAME>
1,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

>  <CASRN>
1598-17-0

>  <INCHIKEY>
VLFHADDJTCJDHD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

>  <SMILES>
OC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F14O3/c12-6(13,8(16,17)10(20,21)22)3-27-1-5(26)2-28-4-7(14,15)9(18,19)11(23,24)25/h5,26H,1-4H2

>  <MOLECULAR_FORMULA>
C11H10F14O3

>  <AVERAGE_MASS>
456.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.040638464

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis(2-(perfluoro-7-methyloctyl)-1-ethylsulfanyl)propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate
Actelion Java MolfileCreator 1.0

 83 84  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    1.5433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    2.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.9395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    3.9833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.7935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -2.5860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    4.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.5005   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -3.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -1.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -3.2325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    4.2335   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    6.4233   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -0.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -4.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -1.8769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -3.8790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    7.3201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -1.4598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -5.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -2.5443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -4.5255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    8.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    6.6736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -2.1063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789   -3.1699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -5.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -5.1720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    9.7601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    7.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.7508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -3.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -2.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5703   -6.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1136   -3.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5724   -5.8185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   11.3033   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    9.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -3.9624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.3973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -3.3993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4691   -4.4629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9259   -7.0281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9279   -6.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   12.2001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   10.0103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -2.0646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -4.5881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -4.0458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2814   -7.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8247   -5.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2835   -7.1115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   11.5536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   13.7434   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -5.2554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -2.6903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -4.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1594   -5.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2825   -4.6089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7215   -3.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6370   -8.3002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8268   -4.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6391   -7.7580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   15.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   15.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8644   -3.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -5.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -5.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   15.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5307   -6.5484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0739   -4.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370   -5.9853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7403   -7.1949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835   -4.6506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8466   -6.6318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4931   -5.2971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910   -4.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -3.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605   -3.9624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -7.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0562   -7.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  2  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 47 55  2  0  0  0  0
 47 56  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 54 63  1  0  0  0  0
 54 64  1  0  0  0  0
 54 65  1  0  0  0  0
 56 66  1  0  0  0  0
 56 67  1  0  0  0  0
 59 68  1  0  0  0  0
 59 69  1  0  0  0  0
 59 70  1  0  0  0  0
 66 71  1  1  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 70 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 76 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 32 40  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis(2-(perfluoro-7-methyloctyl)-1-ethylsulfanyl)propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate

>  <INPUT>
DTXSID70880457

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880457

>  <PREFERRED_NAME>
1,3-Bis(2-(perfluoro-7-methyloctyl)-1-ethylsulfanyl)propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate

>  <CASRN>
53122-42-2

>  <INCHIKEY>
KOTYYFRBCSIWOF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis{[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]sulfanyl}propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate

>  <SMILES>
CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C

>  <INCHI_STRING>
InChI=1/C37H27F38N3O3S2/c1-13-3-4-15(9-17(13)77-18(79)78-10-14(78)2)76-19(80)81-16(11-82-7-5-20(38,39)24(44,45)28(52,53)32(60,61)30(56,57)26(48,49)22(42,34(64,65)66)35(67,68)69)12-83-8-6-21(40,41)25(46,47)29(54,55)33(62,63)31(58,59)27(50,51)23(43,36(70,71)72)37(73,74)75/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,76,80)(H,77,79)

>  <MOLECULAR_FORMULA>
C37H27F38N3O3S2

>  <AVERAGE_MASS>
1347.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1347.088704283

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1,1,3,3-tetramethyldisiloxane
Actelion Java MolfileCreator 1.0

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.7909   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.6936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    1.3506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    2.3484   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -2.1050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    3.9058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    2.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    2.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -2.8107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    4.6967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -4.0153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -1.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -3.5043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    6.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -4.7089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -2.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -4.1978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    6.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    6.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    7.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -5.4024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -2.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260   -4.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    7.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    7.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    9.3691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -6.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6169   -3.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766   -5.6093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    9.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    9.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   10.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709   -6.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9675   -4.2587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273   -6.3028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   10.9995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   10.9995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   12.4840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8215   -7.5074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3182   -4.9522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8779   -6.9964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   12.5570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   12.5570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   14.0414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843   -8.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6688   -5.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2285   -7.7021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   14.1145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   14.1145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   15.5989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5791   -8.3957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5349   -8.9067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072   -6.3515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   15.6719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   15.6719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   17.1564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   18.7138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   17.2294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   17.2294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1,1,3,3-tetramethyldisiloxane

>  <INPUT>
DTXSID50895665

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895665

>  <PREFERRED_NAME>
1,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1,1,3,3-tetramethyldisiloxane

>  <CASRN>
129498-18-6

>  <INCHIKEY>
GVARJIFTROXOCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1,1,3,3-tetramethyldisiloxane

>  <SMILES>
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H20F34OSi2/c1-60(2,7-5-9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)59-61(3,4)8-6-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h5-8H2,1-4H3

>  <MOLECULAR_FORMULA>
C24H20F34OSi2

>  <AVERAGE_MASS>
1026.539

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1026.050975876

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.7869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.4303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    2.1517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.5738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    2.9386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.1558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    3.7378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    3.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698    1.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    4.5370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    3.9714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.7541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    5.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    4.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    6.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    5.5575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    7.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    4.8566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    7.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9551    5.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813    7.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903    9.5043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    9.5780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    9.5780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166   11.0781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9428   11.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   11.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4428   12.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690   12.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690   12.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690   14.2256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953   14.2994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   14.2994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   15.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215   15.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   15.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   17.3732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   18.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   17.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   17.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID90895760

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895760

>  <PREFERRED_NAME>
1,3-Bis(tridecafluorohexyl)benzene

>  <CASRN>
124389-29-3

>  <INCHIKEY>
PJIMUKRRXVIXOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis(tridecafluorohexyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H4F26/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5-2-1-3-6(4-5)8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H

>  <MOLECULAR_FORMULA>
C18H4F26

>  <AVERAGE_MASS>
714.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
713.989782367

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]propan-2-ol
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    2.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    1.6352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    3.0314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    2.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    3.8489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.2075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    3.2703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    4.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    2.0251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    4.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    3.3584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    4.1760   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    3.4464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2072    4.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317    5.8740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    4.3521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429    3.6225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1882    4.4401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4334    3.7106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1504    5.1068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6159    2.4653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6787    2.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4082    4.3772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8611    1.7358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9239    2.2515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6535    3.6477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1063    1.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1692    1.5220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4144    0.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8987    2.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3516    0.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]propan-2-ol

>  <INPUT>
DTXSID40895730

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895730

>  <PREFERRED_NAME>
1,3-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]propan-2-ol

>  <CASRN>
384828-83-5

>  <INCHIKEY>
KFFIJCKFHFFBBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]propan-2-ol

>  <SMILES>
OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H14F18O3/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-35-5-7(34)6-36-4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h7,34H,1-6H2

>  <MOLECULAR_FORMULA>
C15H14F18O3

>  <AVERAGE_MASS>
584.245

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.065551245

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Bis[4-(ethenyloxy)butyl] 2-(perfluorohexyl)ethylpropanedioate
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.3412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    1.6338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    1.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    3.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    3.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    3.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    4.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    4.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    4.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    6.3157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    6.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    6.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    7.8763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    7.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    9.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    7.9495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    9.3028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    9.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    8.1689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   10.7293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    6.9619   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    8.2421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   10.8025   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   12.0827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    9.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   12.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029    9.6686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   13.5092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4979   11.0220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   13.5824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   11.0951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   14.9357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6072   12.4485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   15.0089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   12.5216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   16.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165   13.8750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   16.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Molecule Name>
1,3-Bis[4-(ethenyloxy)butyl] 2-(perfluorohexyl)ethylpropanedioate

>  <INPUT>
DTXSID50889140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50889140

>  <PREFERRED_NAME>
1,3-Bis[4-(ethenyloxy)butyl] 2-(perfluorohexyl)ethylpropanedioate

>  <CASRN>
226409-30-9

>  <INCHIKEY>
HFIWGHMGTAOCRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[4-(ethenyloxy)butyl] (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(C(=O)OCCCCOC=C)C(=O)OCCCCOC=C

>  <INCHI_STRING>
InChI=1S/C23H27F13O6/c1-3-39-11-5-7-13-41-16(37)15(17(38)42-14-8-6-12-40-4-2)9-10-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-4,15H,1-2,5-14H2

>  <MOLECULAR_FORMULA>
C23H27F13O6

>  <AVERAGE_MASS>
646.442

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
646.160004708

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.6610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -2.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.9829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -2.6438   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826   -0.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -3.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane

>  <INPUT>
DTXSID90216375

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90216375

>  <PREFERRED_NAME>
1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane

>  <CASRN>
662-01-1

>  <INCHIKEY>
JETINLPZEWINFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C3Cl2F6/c4-2(8,9)1(6,7)3(5,10)11

>  <MOLECULAR_FORMULA>
C3Cl2F6

>  <AVERAGE_MASS>
220.92

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
219.9281244

>  <MOL_FILE>
MOL_FILE

$$$$
1,3-bis((perfluoro-5-methylhexyl)ethylthio)prop-2-yl (4-methyl-3-(((2-methyl-1-aziridinyl)carbonyl)amino)phenyl)carbamate
Actelion Java MolfileCreator 1.0

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -1.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    2.8013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.2292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -1.0569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622    2.8777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.3056   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.2665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -2.2665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    4.2402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    1.6681   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -0.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -3.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1434    1.7445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -0.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -3.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -3.3998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710    3.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710    0.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729   -2.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -4.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -2.0373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291   -3.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5245    3.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5245    0.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -3.2470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9006   -0.6749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6264   -1.9609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.9609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -4.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -3.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3521    4.5458   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3521    1.9737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540   -0.5985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -3.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540   -3.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -4.4566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.7427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934   -5.7427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -3.9728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298   -1.6935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298   -4.6476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    5.9082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8801    2.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7155   -4.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2817   -1.8081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820   -3.0942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130    5.9846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4413    7.1816   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8097   -1.7317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3581   -4.3038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8097   -4.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8037    8.0092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5177    8.8114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0711   -5.5135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3631   -4.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6373   -5.5135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3317    8.1620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1908   -5.4371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1908   -2.8650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9930   -4.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9998   -6.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4277   -6.2520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9107   -4.6858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  2  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 38 47  1  0  0  0  0
 38 48  1  0  0  0  0
 38 49  1  0  0  0  0
 39 50  1  0  0  0  0
 40 51  1  0  0  0  0
 43 52  1  0  0  0  0
 43 53  1  0  0  0  0
 43 54  1  0  0  0  0
 50 55  2  0  0  0  0
 50 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 60 65  1  1  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  0  0  0  0
 64 71  1  0  0  0  0
 32 40  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
>  <Molecule Name>
1,3-bis((perfluoro-5-methylhexyl)ethylthio)prop-2-yl (4-methyl-3-(((2-methyl-1-aziridinyl)carbonyl)amino)phenyl)carbamate

>  <INPUT>
DTXSID60880961

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880961

>  <PREFERRED_NAME>
1,3-bis((perfluoro-5-methylhexyl)ethylthio)prop-2-yl (4-methyl-3-(((2-methyl-1-aziridinyl)carbonyl)amino)phenyl)carbamate

>  <CASRN>
72779-05-6

>  <INCHIKEY>
QGLDRYPRFCXNCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis{[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl]sulfanyl}propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate

>  <SMILES>
CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C

>  <INCHI_STRING>
InChI=1/C33H27F30N3O3S2/c1-13-3-4-15(9-17(13)65-18(67)66-10-14(66)2)64-19(68)69-16(11-70-7-5-20(34,35)24(40,41)28(48,49)26(44,45)22(38,30(52,53)54)31(55,56)57)12-71-8-6-21(36,37)25(42,43)29(50,51)27(46,47)23(39,32(58,59)60)33(61,62)63/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,64,68)(H,65,67)

>  <MOLECULAR_FORMULA>
C33H27F30N3O3S2

>  <AVERAGE_MASS>
1147.67

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1147.101478979

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Bis(chloromethyl)-2-(heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.8979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    0.1871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.4942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.0702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -1.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    2.5690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    2.5690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    4.0904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -1.9704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    4.1653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    4.1653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    5.6867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -3.4170   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    7.2830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    5.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    5.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Bis(chloromethyl)-2-(heptafluoropropyl)benzene

>  <INPUT>
DTXSID60769489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60769489

>  <PREFERRED_NAME>
1,4-Bis(chloromethyl)-2-(heptafluoropropyl)benzene

>  <CASRN>
139263-35-7

>  <INCHIKEY>
ALHFMQWTDZUPJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Bis(chloromethyl)-2-(heptafluoropropyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=C(CCl)C=CC(CCl)=C1

>  <INCHI_STRING>
InChI=1S/C11H7Cl2F7/c12-4-6-1-2-7(5-13)8(3-6)9(14,15)10(16,17)11(18,19)20/h1-3H,4-5H2

>  <MOLECULAR_FORMULA>
C11H7Cl2F7

>  <AVERAGE_MASS>
343.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.9813028

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Bis(heptafluoroisopropyl)benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -0.4137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.3789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -5.0894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -5.0894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.7578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.2285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -3.9111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -6.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -6.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -7.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -8.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -8.6495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017  -10.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -8.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769  -11.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302  -11.0689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524  -10.1036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -8.5743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063  -10.1036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -7.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Bis(heptafluoroisopropyl)benzene

>  <INPUT>
DTXSID60199121

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60199121

>  <PREFERRED_NAME>
1,4-Bis(heptafluoroisopropyl)benzene

>  <CASRN>
51114-12-6

>  <INCHIKEY>
BPGZBMINTWQDOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H4F14/c13-7(9(15,16)17,10(18,19)20)5-1-2-6(4-3-5)8(14,11(21,22)23)12(24,25)26/h1-4H

>  <MOLECULAR_FORMULA>
C12H4F14

>  <AVERAGE_MASS>
414.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.008944411

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Bis(perfluorooctyl)butane
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    0.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.7043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -1.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    1.7544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -1.2532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    1.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -1.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182    1.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.3008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218   -1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    1.9048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1757    0.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0754   -1.1028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    1.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6294    0.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792    2.0051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0830    0.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7848   -0.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2385   -0.7519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9402   -2.0051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3939   -1.9549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2937   -3.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3438   -0.3509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8476   -1.9048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7473   -3.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7975   -0.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3013   -1.8547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2010   -3.3084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2511   -0.2506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549   -1.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6547   -3.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7048   -0.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2086   -1.7544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083   -3.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1585   -0.1504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6623   -1.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5620   -3.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6121   -0.1003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1159   -1.6542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0157   -3.1078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0658   -0.0501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5696   -1.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0233   -1.5539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4694   -3.0577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5195   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Bis(perfluorooctyl)butane

>  <INPUT>
DTXSID60895474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895474

>  <PREFERRED_NAME>
1,4-Bis(perfluorooctyl)butane

>  <CASRN>
133299-41-9

>  <INCHIKEY>
YUKPQRHDYICGSY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-Tetratriacontafluoroicosane

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

>  <INCHI_STRING>
InChI=1S/C20H8F34/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)3-1-2-4-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

>  <MOLECULAR_FORMULA>
C20H8F34

>  <AVERAGE_MASS>
894.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
894.0083078

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Dibromooctafluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    3.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    3.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    3.9951   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    4.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Dibromooctafluorobutane

>  <INPUT>
DTXSID00371601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00371601

>  <PREFERRED_NAME>
1,4-Dibromooctafluorobutane

>  <CASRN>
335-48-8

>  <INCHIKEY>
RWWUGYJWSVESJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Dibromo-1,1,2,2,3,3,4,4-octafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4Br2F8/c5-3(11,12)1(7,8)2(9,10)4(6,13)14

>  <MOLECULAR_FORMULA>
C4Br2F8

>  <AVERAGE_MASS>
359.839

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.823901

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Dichloro-1,1,2,2,3,3,4,4-octafluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    3.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    3.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    3.9951   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    4.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Dichloro-1,1,2,2,3,3,4,4-octafluorobutane

>  <INPUT>
DTXSID60188994

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60188994

>  <PREFERRED_NAME>
1,4-Dichloro-1,1,2,2,3,3,4,4-octafluorobutane

>  <CASRN>
355-24-8

>  <INCHIKEY>
LGBGVSJBKFDYKH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Dichloro-1,1,2,2,3,3,4,4-octafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4Cl2F8/c5-3(11,12)1(7,8)2(9,10)4(6,13)14

>  <MOLECULAR_FORMULA>
C4Cl2F8

>  <AVERAGE_MASS>
270.93

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.9249307

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.7169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.1006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.7106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.8929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    2.5281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -2.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -4.3519   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    3.9242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    1.2829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    3.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -2.7922   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -5.0814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -5.0814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    2.6287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    4.9556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    6.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    5.0311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    5.0311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2  10   1  16  -1
M  END
>  <Molecule Name>
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene

>  <INPUT>
DTXSID60591520

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60591520

>  <PREFERRED_NAME>
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene

>  <CASRN>
130841-23-5

>  <INCHIKEY>
WDTRKHSHZIJORU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C1Cl

>  <INCHI_STRING>
InChI=1S/C9H3Cl2F6NO3/c10-3-2-6(4(11)1-5(3)18(19)20)21-9(16,17)7(12)8(13,14)15/h1-2,7H

>  <MOLECULAR_FORMULA>
C9H3Cl2F6NO3

>  <AVERAGE_MASS>
358.02

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9394173

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Dimethyl-2-(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.7325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.9829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -2.7154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -2.1976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -0.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -3.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.9175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339   -1.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -4.1678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -3.6500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -2.2481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -4.9003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -4.3825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219   -2.9806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -5.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -5.1150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   -4.2941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766   -6.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531   -5.0266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270   -2.6775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270   -7.3126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773   -6.4917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   -8.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-Dimethyl-2-(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID20895915

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895915

>  <PREFERRED_NAME>
1,4-Dimethyl-2-(tridecafluorohexyl)benzene

>  <CASRN>
123524-58-3

>  <INCHIKEY>
PTWQEKZPSMBKGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,4-Dimethyl-2-(tridecafluorohexyl)benzene

>  <SMILES>
CC1=CC=C(C)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H9F13/c1-6-3-4-7(2)8(5-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C14H9F13

>  <AVERAGE_MASS>
424.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.049666409

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-Divinylperfluorobutane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    1.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.4749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -1.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    1.7499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -1.2249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    1.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.3000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -1.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    0.3750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    1.7624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
1,4-Divinylperfluorobutane

>  <INPUT>
DTXSID80880145

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880145

>  <PREFERRED_NAME>
1,4-Divinylperfluorobutane

>  <CASRN>
678-65-9

>  <INCHIKEY>
XRSMAKAYKVRPSA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6-Octafluoroocta-1,7-diene

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

>  <INCHI_STRING>
InChI=1S/C8H6F8/c1-3-5(9,10)7(13,14)8(15,16)6(11,12)4-2/h3-4H,1-2H2

>  <MOLECULAR_FORMULA>
C8H6F8

>  <AVERAGE_MASS>
254.123

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.034175497

>  <MOL_FILE>
MOL_FILE

$$$$
1,4-bis(Perfluorooctyl) maleate
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    2.1538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    0.6646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.0308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.5538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.0369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    1.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -1.2554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -0.7385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    0.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.9569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.6585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -0.0738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -2.1415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -3.3600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -0.7754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015   -1.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -3.5446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9200   -2.1785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -4.7508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4369   -4.2461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554   -3.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -1.8708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8738   -4.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677   -3.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0061   -1.7846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2369   -0.9846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646   -0.9723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031    0.6031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    0.7015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0308    0.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538    2.1785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    2.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9815    2.2277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5046    3.7538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.8523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9323    3.8031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4554    5.3292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800    5.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    5.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4061    6.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    6.9908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8338    6.9538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3569    8.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815    8.5785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846    8.5292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   10.0554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   10.1538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7354   10.1046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   11.6184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861   11.6677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   11.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092   13.1938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
1,4-bis(Perfluorooctyl) maleate

>  <INPUT>
DTXSID90897042

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897042

>  <PREFERRED_NAME>
1,4-bis(Perfluorooctyl) maleate

>  <CASRN>
234096-30-1

>  <INCHIKEY>
OGBKVDKHMNTXID-UPHRSURJSA-N

>  <IUPAC_NAME>
Bis(heptadecafluorooctyl) (2Z)-but-2-enedioate

>  <SMILES>
[H]\C(=C(/[H])C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H/b2-1-

>  <MOLECULAR_FORMULA>
C20H2F34O4

>  <AVERAGE_MASS>
952.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
951.941016086

>  <MOL_FILE>
MOL_FILE

$$$$
1,5-Dideoxy-1,1,1,5,5,5-hexafluoro-2,4-di-C-fluoro-2,4-bis-O-(heptafluoropropyl)pent-3-ulose
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    1.0227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.2302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.8256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4131   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    2.8463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    3.7581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    4.4235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    2.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    4.1031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    2.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    5.3107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.9241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    3.5117   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.0843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    5.6557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    5.1135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    6.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    4.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    1.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    8.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    7.2082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    6.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    4.7192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641    3.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    5.5941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    6.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    7.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    8.5513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    7.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    6.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,5-Dideoxy-1,1,1,5,5,5-hexafluoro-2,4-di-C-fluoro-2,4-bis-O-(heptafluoropropyl)pent-3-ulose

>  <INPUT>
DTXSID30628059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30628059

>  <PREFERRED_NAME>
1,5-Dideoxy-1,1,1,5,5,5-hexafluoro-2,4-di-C-fluoro-2,4-bis-O-(heptafluoropropyl)pent-3-ulose

>  <CASRN>
67118-49-4

>  <INCHIKEY>
NNBQJBPSZUKMBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,5-Dideoxy-1,1,1,5,5,5-hexafluoro-2,4-di-C-fluoro-2,4-bis-O-(heptafluoropropyl)pent-3-ulose

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11F22O3/c12-2(6(18,19)20,35-10(30,31)4(14,15)8(24,25)26)1(34)3(13,7(21,22)23)36-11(32,33)5(16,17)9(27,28)29

>  <MOLECULAR_FORMULA>
C11F22O3

>  <AVERAGE_MASS>
598.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
597.949613446

>  <MOL_FILE>
MOL_FILE

$$$$
1,6-Dibromododecafluorohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    3.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    3.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    2.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    4.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    5.5922   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    6.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,6-Dibromododecafluorohexane

>  <INPUT>
DTXSID20335129

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20335129

>  <PREFERRED_NAME>
1,6-Dibromododecafluorohexane

>  <CASRN>
918-22-9

>  <INCHIKEY>
SWAPKQWKFYIOJS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,6-Dibromo-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6Br2F12/c7-5(17,18)3(13,14)1(9,10)2(11,12)4(15,16)6(8,19)20

>  <MOLECULAR_FORMULA>
C6Br2F12

>  <AVERAGE_MASS>
459.855

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.817514

>  <MOL_FILE>
MOL_FILE

$$$$
1,6-Diiodoperfluorohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    3.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    3.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    2.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    4.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    5.5922   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    6.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1,6-Diiodoperfluorohexane

>  <INPUT>
DTXSID90190949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90190949

>  <PREFERRED_NAME>
1,6-Diiodoperfluorohexane

>  <CASRN>
375-80-4

>  <INCHIKEY>
JOQDDLBOAIKFQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1,6-diiodohexane

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

>  <INCHI_STRING>
InChI=1S/C6F12I2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20

>  <MOLECULAR_FORMULA>
C6F12I2

>  <AVERAGE_MASS>
553.856

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
65

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.78978

>  <MOL_FILE>
MOL_FILE

$$$$
1,6-Divinylperfluorohexane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -1.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.9380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -0.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    0.9311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.7106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    0.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.9094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.1083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    2.5335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    1.9488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    2.7500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067    3.5512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626    2.8799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
1,6-Divinylperfluorohexane

>  <INPUT>
DTXSID20170895

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20170895

>  <PREFERRED_NAME>
1,6-Divinylperfluorohexane

>  <CASRN>
1800-91-5

>  <INCHIKEY>
PDFSXHZXNZCKNF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluorodeca-1,9-diene

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

>  <INCHI_STRING>
InChI=1S/C10H6F12/c1-3-5(11,12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)4-2/h3-4H,1-2H2

>  <MOLECULAR_FORMULA>
C10H6F12

>  <AVERAGE_MASS>
354.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.027788149

>  <MOL_FILE>
MOL_FILE

$$$$
1,6-bis(trimethoxysilanylethyl)perfluorohexane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    1.3838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.8806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -0.7129   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.2161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.1677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -0.0419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -3.6482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -2.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -4.3610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -4.8642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -3.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -5.5771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -6.0803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -5.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -6.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -7.2963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -6.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -8.0092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -8.5124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -7.6318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -9.2253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -9.7284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -8.8479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256  -10.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223  -10.9445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417  -12.1606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546  -13.3766   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.8706  -12.4960   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708  -14.0895   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674  -14.5927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867  -13.2089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816  -13.8519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868  -15.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
1,6-bis(trimethoxysilanylethyl)perfluorohexane

>  <INPUT>
DTXSID90893302

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893302

>  <PREFERRED_NAME>
1,6-bis(trimethoxysilanylethyl)perfluorohexane

>  <CASRN>
94403-04-0

>  <INCHIKEY>
JYMBVDSMIYOOKM-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,9,9,10,10,11,11-Dodecafluoro-3,3,14,14-tetramethoxy-2,15-dioxa-3,14-disilahexadecane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OC)(OC)OC)(OC)OC

>  <INCHI_STRING>
InChI=1S/C16H26F12O6Si2/c1-29-35(30-2,31-3)9-7-11(17,18)13(21,22)15(25,26)16(27,28)14(23,24)12(19,20)8-10-36(32-4,33-5)34-6/h7-10H2,1-6H3

>  <MOLECULAR_FORMULA>
C16H26F12O6Si2

>  <AVERAGE_MASS>
598.529

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
598.107629583

>  <MOL_FILE>
MOL_FILE

$$$$
1,8-Bis(perfluorododecyl)-2,7-diiodooctane
Actelion Java MolfileCreator 1.0

 84 83  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.4309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -2.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.2378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -1.2378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -2.4643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    0.1363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -0.3975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    0.9766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    0.4429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -0.7949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    1.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    1.2832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -1.6920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789    0.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912    2.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126    2.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -3.1229   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -0.8517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530    0.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6653    3.4977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6867    2.9639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -1.4990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5384    1.7261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167    4.3380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0494    3.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2211   -0.1363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -2.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116   -2.1690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4021    5.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8898    2.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4235    4.6446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589   -0.8063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -3.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -2.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7762    6.0187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2638    3.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    5.4850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6967   -1.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -4.0541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2872   -3.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1503    6.8590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6379    4.2472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1717    6.3253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9345   -2.0895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469   -4.7014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250   -4.1109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5244    7.6994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0120    5.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5457    7.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   -2.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847   -5.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7628   -4.7582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8757    8.5397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3861    5.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9198    8.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4101   -3.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   -5.9960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9893   -5.4055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7602    6.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2725    9.3801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2939    8.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -4.0314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1489   -6.6433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2271   -6.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8744   -4.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3868   -7.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4649   -6.7114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1122   -5.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6246   -7.9492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   -7.3587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3500   -5.9846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8624   -8.5965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9405   -8.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5878   -6.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1002   -9.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1783   -8.6533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3380   -9.8911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8256   -7.2792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4161   -9.3006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
M  END
>  <Molecule Name>
1,8-Bis(perfluorododecyl)-2,7-diiodooctane

>  <INPUT>
DTXSID20896826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896826

>  <PREFERRED_NAME>
1,8-Bis(perfluorododecyl)-2,7-diiodooctane

>  <CASRN>
1980044-62-9

>  <INCHIKEY>
QGKNMQUBVNOYTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluoro-14,19-diiododotriacontane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C32H14F50I2/c33-9(34,11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)25(65,66)27(69,70)29(73,74)31(77,78)79)5-7(83)3-1-2-4-8(84)6-10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(63,64)26(67,68)28(71,72)30(75,76)32(80,81)82/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C32H14F50I2

>  <AVERAGE_MASS>
1602.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1601.83865

>  <MOL_FILE>
MOL_FILE

$$$$
1,8-Bis(perfluorooctyl)octane
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    2.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    0.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.9922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    2.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.7944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    3.2090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.9514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    4.5966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    2.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    5.3989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454    4.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    3.5559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    6.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    5.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752    4.3581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    7.0034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    6.4180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    5.1604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    7.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    7.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    6.5480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333    7.3503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0909    6.6781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3484    7.4804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6060    6.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8636    7.6105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1212    6.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3787    7.7406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0509    6.4830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5765    9.1282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6363    8.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3085    7.2852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8341    9.9305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8939    9.3451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5660    8.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0916   10.7327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1514   10.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8236    8.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3492   11.5350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4090   10.9496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0812    9.6920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6068   12.3372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6666   11.7518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3496   10.4942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8643   13.1395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9242   12.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5963   11.2965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1219   13.9417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1817   13.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4393   14.1585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8539   12.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3795   14.7440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
1,8-Bis(perfluorooctyl)octane

>  <INPUT>
DTXSID20895475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895475

>  <PREFERRED_NAME>
1,8-Bis(perfluorooctyl)octane

>  <CASRN>
100550-08-1

>  <INCHIKEY>
ZMQIJLTXHUSDCM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluorotetracosane

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

>  <INCHI_STRING>
InChI=1S/C24H16F34/c25-9(26,11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)7-5-3-1-2-4-6-8-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-8H2

>  <MOLECULAR_FORMULA>
C24H16F34

>  <AVERAGE_MASS>
950.338

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
950.070908057

>  <MOL_FILE>
MOL_FILE

$$$$
1,8-Dichloroperfluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.9794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.3965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    3.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    3.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    4.5770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    3.9941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    5.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    4.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    3.5407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    6.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    5.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    4.3395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    6.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699    7.1894   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    5.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    7.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,8-Dichloroperfluorooctane

>  <INPUT>
DTXSID60378853

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60378853

>  <PREFERRED_NAME>
1,8-Dichloroperfluorooctane

>  <CASRN>
647-25-6

>  <INCHIKEY>
GFQXWORJCNTDPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,8-Dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26

>  <MOLECULAR_FORMULA>
C8Cl2F16

>  <AVERAGE_MASS>
470.96

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.912156

>  <MOL_FILE>
MOL_FILE

$$$$
1,8-Diiodoperfluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.9794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.3965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    3.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    3.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    4.5770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    3.9941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    5.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    4.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    3.5407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    6.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    5.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    4.3395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    6.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699    7.1894   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    5.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    7.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1,8-Diiodoperfluorooctane

>  <INPUT>
DTXSID50335975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50335975

>  <PREFERRED_NAME>
1,8-Diiodoperfluorooctane

>  <CASRN>
335-70-6

>  <INCHIKEY>
SRDQTCUHAMDAMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1,8-diiodooctane

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

>  <INCHI_STRING>
InChI=1S/C8F16I2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26

>  <MOLECULAR_FORMULA>
C8F16I2

>  <AVERAGE_MASS>
653.871

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
653.78339

>  <MOL_FILE>
MOL_FILE

$$$$
1,8-Divinylperfluorooctane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -1.2550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -2.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.9258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.4544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -1.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.9304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -1.7094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    0.3462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.7310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.9088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -0.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    1.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    0.6924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    3.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    2.7480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    1.4930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    4.1328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007    3.5486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823    2.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    4.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557    4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    3.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551    5.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7107    5.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9657    4.4682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
1,8-Divinylperfluorooctane

>  <INPUT>
DTXSID90371872

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90371872

>  <PREFERRED_NAME>
1,8-Divinylperfluorooctane

>  <CASRN>
35192-44-0

>  <INCHIKEY>
JJLUWYULIBMDGF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluorododeca-1,11-diene

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

>  <INCHI_STRING>
InChI=1S/C12H6F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h3-4H,1-2H2

>  <MOLECULAR_FORMULA>
C12H6F16

>  <AVERAGE_MASS>
454.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.021400801

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-11-methyldodecyl))propan-2-ol
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    1.2476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.9993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.9430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    4.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    2.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    4.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    5.1022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    1.7754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.1356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    4.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    5.6460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    5.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    3.4708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    2.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    2.3352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    5.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    6.5417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    5.7580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    4.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    4.2385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    3.4548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129    6.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    7.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    7.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043    5.3421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360    4.5104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    4.3345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640    6.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2517    8.0932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2684    7.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3394    5.8860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4430    5.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876    4.7823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1071    7.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115    8.2851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6669    8.8129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1947    6.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2983    7.7253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2024    9.1808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4020    7.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5056    7.9172   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4096    9.3887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4972   10.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4013   11.6120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4889   12.3637   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5765   11.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3929   13.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-11-methyldodecyl))propan-2-ol

>  <INPUT>
DTXSID00881154

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881154

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-11-methyldodecyl))propan-2-ol

>  <CASRN>
94159-82-7

>  <INCHIKEY>
CPUGKTXAIBCJQS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol

>  <SMILES>
CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C21H19F27N2O

>  <AVERAGE_MASS>
828.353

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
828.106623641

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-9-methyldecyl))propanol
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -1.6309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.6309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.9804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    2.1697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.4220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    3.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -1.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -1.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    1.1795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    2.3590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    2.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -0.9465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208   -1.1795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    1.2960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    2.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.1988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.2476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301   -0.3204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516   -0.8883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    1.8930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631    3.2182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701    2.6502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154    0.8446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512    0.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -0.2912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833    2.1406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658    3.4657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3728    2.8978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8191    1.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    2.3008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908    1.7183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0034    0.4077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2266    2.4609   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3624    1.8785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4837    2.6211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6341    2.0387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7553    2.7813   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6679    4.2520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9057    2.1988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-9-methyldecyl))propanol

>  <INPUT>
DTXSID20881156

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881156

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluoro-9-methyldecyl))propanol

>  <CASRN>
94159-83-8

>  <INCHIKEY>
IBEWQQXACSADKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-1-ol

>  <SMILES>
CN(C)CCCNC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H19F23N2O/c1-44(2)7-3-6-43-8(45)4-5-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,43,45H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C19H19F23N2O

>  <AVERAGE_MASS>
728.337

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
728.113010989

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorodecyl))propan-2-ol
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.3179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.6893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.9057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.0152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.3384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.7988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -0.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -2.9387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -3.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -4.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -2.8318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9433   -2.7249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432   -1.4070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432   -4.7731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -5.9664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -4.5059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8694   -5.1649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2764   -5.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -6.3582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -3.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5462   -2.3687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0145   -3.4373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4875   -3.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8437   -4.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8945   -3.5442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5944   -1.8522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8411   -1.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0700   -1.6207   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9479    0.3918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1946    1.2111   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4591    0.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6524    1.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9347    0.7658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1636    1.4960   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2705    2.9209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3925    0.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorodecyl))propan-2-ol

>  <INPUT>
DTXSID20881151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881151

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorodecyl))propan-2-ol

>  <CASRN>
94159-80-5

>  <INCHIKEY>
FYKFVLMDMBLILP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol

>  <SMILES>
CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H19F21N2O/c1-41(2)5-3-4-40-7-8(42)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,40,42H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C18H19F21N2O

>  <AVERAGE_MASS>
678.329

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
678.116204663

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorododecyl))propan-2-ol
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -0.7133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -1.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.5095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.5910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -2.7220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -0.2475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.7569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.8151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -1.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -2.0961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -2.0670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306    0.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    1.0335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9913    1.0917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8356   -1.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2242   -2.2417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0438   -1.7904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1020    0.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9899    1.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1122    1.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9506   -0.4367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0278   -1.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1937   -1.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5518    1.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5416    2.1543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6784    2.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8473    0.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8517   -0.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9739   -0.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4485    1.6448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4383    2.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5751    2.6492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7440    0.5240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7484    1.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7484   -0.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8706   -0.3493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3364   -1.5430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4630   -2.4163   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7047   -1.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7091   -0.8588   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0919   -1.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0963   -0.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4791   -0.5240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4835    0.4804   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2506    1.8341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.8518    0.1601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorododecyl))propan-2-ol

>  <INPUT>
DTXSID60881150

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881150

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorododecyl))propan-2-ol

>  <CASRN>
94159-79-2

>  <INCHIKEY>
TXTCMAJARJFSCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-ol

>  <SMILES>
CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H19F25N2O/c1-47(2)5-3-4-46-7-8(48)6-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8,46,48H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C20H19F25N2O

>  <AVERAGE_MASS>
778.345

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
778.109817315

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorooctyl))propan-2-ol
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.1073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    1.5381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.3414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -1.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -0.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -1.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.8274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -3.9705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -5.0436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -3.5949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2077   -3.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -2.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -5.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -6.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -5.5623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2809   -5.8306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7117   -5.8842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272   -7.0468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -4.3998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329   -4.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8174   -2.9689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9800   -4.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9279   -3.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3587   -3.3445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5165   -1.9495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5002   -0.7869   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9310   -0.8943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9147    0.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3455    0.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3292    1.3235   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9178    2.6649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7600    1.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorooctyl))propan-2-ol

>  <INPUT>
DTXSID80881152

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881152

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-(3-(perfluorooctyl))propan-2-ol

>  <CASRN>
94159-81-6

>  <INCHIKEY>
PPEQDXFGRTWOEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

>  <SMILES>
CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H19F17N2O/c1-35(2)5-3-4-34-7-8(36)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,34,36H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C16H19F17N2O

>  <AVERAGE_MASS>
578.314

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
578.122592011

>  <MOL_FILE>
MOL_FILE

$$$$
1-((3-(Dimethylamino)propyl)amino)-3-(perfluoro-7-methyloctyl)propan-2-ol
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.6301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.1411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.2552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.4508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    3.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.5536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -0.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.7009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    2.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    3.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    3.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    1.6138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.1085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    0.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746    3.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    4.7436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.9448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417    1.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    4.1893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    5.0696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.4608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    3.6188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    4.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367    5.8683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9593    3.8144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0840    4.5806   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862    6.0803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0947    6.8464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9969    8.3461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053    9.1122   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138    8.5417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075   10.6282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Molecule Name>
1-((3-(Dimethylamino)propyl)amino)-3-(perfluoro-7-methyloctyl)propan-2-ol

>  <INPUT>
DTXSID40881234

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881234

>  <PREFERRED_NAME>
1-((3-(Dimethylamino)propyl)amino)-3-(perfluoro-7-methyloctyl)propan-2-ol

>  <CASRN>
73353-26-1

>  <INCHIKEY>
GCGAKPKICKLLED-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[3-(Dimethylamino)propyl]amino}-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

>  <SMILES>
CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H19F19N2O

>  <AVERAGE_MASS>
628.322

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
628.119398337

>  <MOL_FILE>
MOL_FILE

$$$$
1-((Perfluorooctyl)propanoyloxy)pyrrolidine-2,5-dione
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -1.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    0.2170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -1.1815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    1.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    0.2894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -1.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    0.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -1.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884    1.9049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2593    0.4340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3316   -0.9645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3316    1.9772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8025    0.5064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8748   -0.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8748    2.0496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3457    0.5787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4180   -0.8198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4180    2.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8889    0.6510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6725    1.9893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2158    2.0616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9994    0.8681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9994    3.3999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5426    3.4722   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4589    4.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4589    2.3630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0610    6.1970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9298    4.3282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0610    1.0368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9298    2.9056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Molecule Name>
1-((Perfluorooctyl)propanoyloxy)pyrrolidine-2,5-dione

>  <INPUT>
DTXSID90460396

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90460396

>  <PREFERRED_NAME>
1-((Perfluorooctyl)propanoyloxy)pyrrolidine-2,5-dione

>  <CASRN>
852527-45-8

>  <INCHIKEY>
PFSIGNUPTCQGSG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)ON1C(=O)CCC1=O

>  <INCHI_STRING>
InChI=1S/C15H8F17NO4/c16-8(17,4-3-7(36)37-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H2

>  <MOLECULAR_FORMULA>
C15H8F17NO4

>  <AVERAGE_MASS>
589.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.018186513

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodocyclohexane
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -0.7234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -2.1702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.6713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -2.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    1.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    3.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.7462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -2.0954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    4.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    4.3030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.3426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    1.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    3.3426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.6735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodocyclohexane

>  <INPUT>
DTXSID10379274

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379274

>  <PREFERRED_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodocyclohexane

>  <CASRN>
4316-00-1

>  <INCHIKEY>
MPDWEHWICQEPCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodocyclohexane

>  <SMILES>
FC(F)(F)C(F)(C1CCCCC1I)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H10F7I/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C9H10F7I

>  <AVERAGE_MASS>
378.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.97154

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylbenzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -0.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.6692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.9825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -0.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -2.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -2.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -1.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -3.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.9649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -2.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -3.4472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -2.0961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    0.2525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -4.3943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -3.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylbenzene

>  <INPUT>
DTXSID70896311

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896311

>  <PREFERRED_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylbenzene

>  <CASRN>
51114-10-4

>  <INCHIKEY>
VSGMOFFVOMMCGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylbenzene

>  <SMILES>
CC1=CC=CC=C1C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F7/c1-6-4-2-3-5-7(6)8(11,9(12,13)14)10(15,16)17/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C10H7F7

>  <AVERAGE_MASS>
260.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
260.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3,5-dinitrobenzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -0.4149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.3829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -4.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.8412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -5.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -5.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -2.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -3.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -6.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -6.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -7.2664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -7.2664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -7.2664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -6.4492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -8.7247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -6.4492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -8.7247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  4  16   1  18   1  20  -1  22  -1
M  END
>  <Molecule Name>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3,5-dinitrobenzene

>  <INPUT>
DTXSID80698666

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80698666

>  <PREFERRED_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3,5-dinitrobenzene

>  <CASRN>
24813-57-8

>  <INCHIKEY>
DKVGVNPCZVNONQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3,5-dinitrobenzene

>  <SMILES>
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F7N2O4/c10-7(8(11,12)13,9(14,15)16)4-1-5(17(19)20)3-6(2-4)18(21)22/h1-3H

>  <MOLECULAR_FORMULA>
C9H3F7N2O4

>  <AVERAGE_MASS>
336.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.998103726

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-nitrobenzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -1.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.6828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542    0.2885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    1.7549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -1.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    4.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    6.3225   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    7.1038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    7.1038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
>  <Molecule Name>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-nitrobenzene

>  <INPUT>
DTXSID70896336

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896336

>  <PREFERRED_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-nitrobenzene

>  <CASRN>
2396-14-7

>  <INCHIKEY>
ZNSFRNFHEGRVFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F7NO2/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(4-2-5)17(18)19/h1-4H

>  <MOLECULAR_FORMULA>
C9H4F7NO2

>  <AVERAGE_MASS>
291.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1H-benzotriazole
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -0.4075   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    1.5064   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -1.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    2.7905   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    2.0620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -1.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.8026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -2.7164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    4.0746   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    3.6425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -3.1239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -2.1608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -4.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    4.4450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    2.1484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -4.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -3.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -5.4328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    3.7289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -6.7910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -5.8403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -4.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 11 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1H-benzotriazole

>  <INPUT>
DTXSID60896229

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896229

>  <PREFERRED_NAME>
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1H-benzotriazole

>  <CASRN>
681443-29-8

>  <INCHIKEY>
JBEJWIIKJQZKJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1H-benzotriazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1N=NC2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C10H4F9N3O2S/c11-7(12,9(15,16)17)8(13,14)10(18,19)25(23,24)22-6-4-2-1-3-5(6)20-21-22/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F9N3O2S

>  <AVERAGE_MASS>
401.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.988051022

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazine
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4158   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -3.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -3.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    4.6869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -4.2231   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    6.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    6.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    7.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    7.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    7.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    9.3739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    9.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    9.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   10.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   11.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   11.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   12.4985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   14.0608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   12.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   12.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazine

>  <INPUT>
DTXSID90896176

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896176

>  <PREFERRED_NAME>
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazine

>  <CASRN>
113584-32-0

>  <INCHIKEY>
SJOOJYBVDNVFLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1

>  <INCHI_STRING>
InChI=1S/C12H9F17N2O2S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)34(32,33)31-3-1-30-2-4-31/h30H,1-4H2

>  <MOLECULAR_FORMULA>
C12H9F17N2O2S

>  <AVERAGE_MASS>
568.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.011327483

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,2,2,2-Tetrafluoroethoxy)perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexoxaheneicosane
Actelion Java MolfileCreator 1.0

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.1730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.1120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.6194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.9522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    3.4843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    5.7330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.4085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    3.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    2.4217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    6.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    3.8797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    2.3970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.9637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    5.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    8.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    5.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554    3.3113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928    1.1120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.2965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    8.3030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    9.8103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    8.4018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    4.5716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    7.4875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    6.7709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    4.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284    2.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    2.7429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    6.1778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369    4.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    3.6573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    1.7545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    7.8087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    5.1894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    7.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    3.0889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1679    1.9275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346    0.4448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    1.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    4.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    4.0279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    5.3623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    8.6736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    5.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    6.4743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4034    1.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3540    4.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6390    4.0032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840    7.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7378    3.0642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0722    3.4349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8367    5.6094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582    6.1037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9076    9.0690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    6.7709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9371    4.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5055    2.8665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5039    2.2981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4429    5.7083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270    5.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7757    6.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    9.1926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0311   10.6752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5138    9.2420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3655    5.4612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3655    8.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6258    7.6605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0591    7.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2073    8.6736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4676    7.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8745    9.3655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8761    8.8466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3572    6.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 42 51  1  0  0  0  0
 42 52  1  0  0  0  0
 43 53  1  0  0  0  0
 43 54  1  0  0  0  0
 43 55  1  0  0  0  0
 52 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 58 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 61 71  1  0  0  0  0
 62 72  1  0  0  0  0
 62 73  1  0  0  0  0
 62 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,2,2,2-Tetrafluoroethoxy)perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexoxaheneicosane

>  <INPUT>
DTXSID10886372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10886372

>  <PREFERRED_NAME>
1-(1,2,2,2-Tetrafluoroethoxy)perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexoxaheneicosane

>  <CASRN>
59852-65-2

>  <INCHIKEY>
QSKYGEJRWRJTAO-UHFFFAOYNA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,24,24,24-Octacosafluoro-5,8,11,14,17,20,23-heptakis(trifluoromethyl)-3,6,9,12,15,18,21-heptaoxatetracosane

>  <SMILES>
[H]C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24HF49O7/c25-1(2(26,27)28)74-19(62,63)4(30,12(42,43)44)76-21(66,67)6(32,14(48,49)50)78-23(70,71)8(34,16(54,55)56)80-24(72,73)9(35,17(57,58)59)79-22(68,69)7(33,15(51,52)53)77-20(64,65)5(31,13(45,46)47)75-18(60,61)3(29,10(36,37)38)11(39,40)41/h1H

>  <MOLECULAR_FORMULA>
C24HF49O7

>  <AVERAGE_MASS>
1332.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1331.893982359

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,2-Difluoroethenyl)perfluorohexane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.3508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.0080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    4.0524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    4.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.3588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    4.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    6.7541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    7.5451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    6.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    8.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    8.8959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307    7.3991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    9.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   10.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   10.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    8.7499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,2-Difluoroethenyl)perfluorohexane

>  <INPUT>
DTXSID00895291

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895291

>  <PREFERRED_NAME>
1-(1,2-Difluoroethenyl)perfluorohexane

>  <CASRN>
7621-51-4

>  <INCHIKEY>
IBDDYNPOMOFBDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooct-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8HF15/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H

>  <MOLECULAR_FORMULA>
C8HF15

>  <AVERAGE_MASS>
382.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.983872477

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1,3-Dimethylbutoxy)-2-(perfluorohexyl)ethane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    1.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    2.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.4253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.8507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -3.6278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -2.0891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -4.1407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -4.8537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -3.3275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -5.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -6.0922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -4.5660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -6.6176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -6.5425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309   -7.7810   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -7.7059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -6.3173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -8.9443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -4.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -4.8537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950   -3.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1,3-Dimethylbutoxy)-2-(perfluorohexyl)ethane

>  <INPUT>
DTXSID30893366

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893366

>  <PREFERRED_NAME>
1-(1,3-Dimethylbutoxy)-2-(perfluorohexyl)ethane

>  <CASRN>
210896-25-6

>  <INCHIKEY>
REMSMUILZZYKPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-[(4-methylpentan-2-yl)oxy]octane

>  <SMILES>
CC(C)CC(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H17F13O/c1-7(2)6-8(3)28-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,4-6H2,1-3H3

>  <MOLECULAR_FORMULA>
C14H17F13O

>  <AVERAGE_MASS>
448.268

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
448.107181286

>  <MOL_FILE>
MOL_FILE

$$$$
1-(1-Piperidinyl)-2-(triphenylphosphoranylidene)perfluorohexane-1,3-dione
Actelion Java MolfileCreator 1.0

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.0623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -0.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.0455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    2.1584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.5968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.6071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -2.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.7251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -2.2764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.9898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.6086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    3.6423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    1.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -3.0184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.0286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.7706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -3.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.6576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    2.8498   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    3.9796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    4.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    3.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -3.0015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    2.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    4.4011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    5.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    3.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    6.0031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874    3.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    5.2611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    7.0823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    5.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    7.2003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    4.5866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    6.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    8.2795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    8.3807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  2  0  0  0  0
 16 25  2  0  0  0  0
 18 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 26  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Molecule Name>
1-(1-Piperidinyl)-2-(triphenylphosphoranylidene)perfluorohexane-1,3-dione

>  <INPUT>
DTXSID50897487

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897487

>  <PREFERRED_NAME>
1-(1-Piperidinyl)-2-(triphenylphosphoranylidene)perfluorohexane-1,3-dione

>  <CASRN>
148192-46-5

>  <INCHIKEY>
LMMKESTXRCLSNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(piperidin-1-yl)-2-(triphenyl-lambda~5~-phosphanylidene)hexane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C(C(=O)N1CCCCC1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C29H25F7NO2P/c30-27(31,28(32,33)29(34,35)36)25(38)24(26(39)37-19-11-4-12-20-37)40(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2

>  <MOLECULAR_FORMULA>
C29H25F7NO2P

>  <AVERAGE_MASS>
583.487

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
583.151113188

>  <MOL_FILE>
MOL_FILE

$$$$
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -4.3147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -6.5856   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -8.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -8.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -8.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438  -10.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056  -10.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434  -10.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677  -12.4395   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327  -13.1712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167  -13.1712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
>  <Molecule Name>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene

>  <INPUT>
DTXSID20895970

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895970

>  <PREFERRED_NAME>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene

>  <CASRN>
109230-68-4

>  <INCHIKEY>
AZABPWAOUQABLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H6F7NO3/c11-8(12,9(13,14)10(15,16)17)5-21-7-3-1-6(2-4-7)18(19)20/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C10H6F7NO3

>  <AVERAGE_MASS>
321.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.023590198

>  <MOL_FILE>
MOL_FILE

$$$$
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -0.6489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.8683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.5283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -1.9466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -3.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -0.5929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -2.5954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -1.7676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219   -2.4164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -1.5886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1890   -3.8260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8292   -2.2374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1828   -1.4096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8963   -3.6470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate

>  <INPUT>
DTXSID00895635

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895635

>  <PREFERRED_NAME>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate

>  <CASRN>
378-08-5

>  <INCHIKEY>
SVXWRCWGDAYFHY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate

>  <SMILES>
CC(OCC(F)(F)C(F)(F)C(F)(F)F)OC(C)=O

>  <INCHI_STRING>
InChI=1/C8H9F7O3/c1-4(16)18-5(2)17-3-6(9,10)7(11,12)8(13,14)15/h5H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H9F7O3

>  <AVERAGE_MASS>
286.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
1-(2,3-Dihydro-1H-indol-1-yl)-2,2,3,3,4,4,4-heptafluoro-1-butanone
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    2.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.9074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.1195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -1.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -1.9562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -2.0623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.6852   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.4293   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -3.8181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -4.5841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -5.2558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -2.9814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -5.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -5.9275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -3.6649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -5.1026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(2,3-Dihydro-1H-indol-1-yl)-2,2,3,3,4,4,4-heptafluoro-1-butanone

>  <INPUT>
DTXSID50893404

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893404

>  <PREFERRED_NAME>
1-(2,3-Dihydro-1H-indol-1-yl)-2,2,3,3,4,4,4-heptafluoro-1-butanone

>  <CASRN>
543708-46-9

>  <INCHIKEY>
AZUBAGCUMALAFX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2,3-Dihydro-1H-indol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCC2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)20-6-5-7-3-1-2-4-8(7)20/h1-4H,5-6H2

>  <MOLECULAR_FORMULA>
C12H8F7NO

>  <AVERAGE_MASS>
315.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
1-(2,4-Dihydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.6613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -1.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    0.0684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -2.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -1.9611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -0.5815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -3.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.6110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -1.7787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -4.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664   -4.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -4.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3460   -3.8538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348   -6.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124   -6.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -6.7840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -8.2206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-(2,4-Dihydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <INPUT>
DTXSID10553693

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10553693

>  <PREFERRED_NAME>
1-(2,4-Dihydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <CASRN>
65240-03-1

>  <INCHIKEY>
KOMNASVXVBACPE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2,4-Dihydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <SMILES>
OC1=CC(O)=C(C=C1)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O3/c11-8(12,9(13,14)10(15,16)17)7(20)5-2-1-4(18)3-6(5)19/h1-3,18-19H

>  <MOLECULAR_FORMULA>
C10H5F7O3

>  <AVERAGE_MASS>
306.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
1-(2-(2-Butoxyethoxy)ethoxy)3-(perfluorooctyl)propan-2-ol
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.6880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.6518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -1.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -2.5830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -3.2711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.7641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -1.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -3.9591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990   -3.4642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -4.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957   -2.1244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388   -4.1522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8113   -2.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508   -5.3471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -4.8402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1632   -3.5004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6906   -6.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7184   -5.5403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5030   -4.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0304   -6.7352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0582   -6.2283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3980   -5.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4705   -3.8987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7378   -6.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0776   -5.3471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4174   -6.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7573   -5.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0971   -5.9386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4369   -5.1540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7767   -5.8420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1165   -5.0575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4563   -5.7455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7961   -4.9488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1359   -5.6368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4757   -4.8523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
1-(2-(2-Butoxyethoxy)ethoxy)3-(perfluorooctyl)propan-2-ol

>  <INPUT>
DTXSID20881136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881136

>  <PREFERRED_NAME>
1-(2-(2-Butoxyethoxy)ethoxy)3-(perfluorooctyl)propan-2-ol

>  <CASRN>
94158-61-9

>  <INCHIKEY>
RAGJTPVWQPJXKH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[2-(2-Butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

>  <SMILES>
CCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3

>  <MOLECULAR_FORMULA>
C19H23F17O4

>  <AVERAGE_MASS>
638.362

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
638.132487992

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
Actelion Java MolfileCreator 1.0

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.8268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4550   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.1018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    3.1546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    3.1546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    3.5235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.3738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    4.6556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    4.6556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    4.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -2.8493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    6.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    6.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    5.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -2.7730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.7730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -4.3249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    6.8562   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -4.2485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -4.2485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -5.8004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -7.2759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -5.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -5.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <INPUT>
DTXSID60895999

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895999

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <CASRN>
135587-13-2

>  <INCHIKEY>
LZXRMBONGPXFCO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)[Si]12OCCN(CCO1)CCO2

>  <INCHI_STRING>
InChI=1/C12H15F9INO3Si/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-8(22)27-24-4-1-23(2-5-25-27)3-6-26-27/h8H,1-7H2

>  <MOLECULAR_FORMULA>
C12H15F9INO3Si

>  <AVERAGE_MASS>
547.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
546.97222

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
Actelion Java MolfileCreator 1.0

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    2.4345   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    0.0888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.1318   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.1318   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.4995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    4.6280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    4.6280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    4.5646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -1.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -2.8529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    6.1242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    6.1242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    5.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -2.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -2.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -4.3237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    6.8216   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -4.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -4.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -5.7945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -5.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -5.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -7.2654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -7.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -7.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -8.7362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474  -10.2070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -8.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   -8.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <INPUT>
DTXSID60896027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896027

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <CASRN>
135587-15-4

>  <INCHIKEY>
XBDVKTKILQXMOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)[Si]12OCCN(CCO1)CCO2

>  <INCHI_STRING>
InChI=1/C14H15F13INO3Si/c15-9(16,7-8(28)33-30-4-1-29(2-5-31-33)3-6-32-33)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,1-7H2

>  <MOLECULAR_FORMULA>
C14H15F13INO3Si

>  <AVERAGE_MASS>
647.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
646.96583

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-iododecyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
Actelion Java MolfileCreator 1.0

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    2.4288   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    3.1245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.1245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.4914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -1.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    4.6172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    4.6172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    4.5539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    6.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    6.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    5.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -2.7703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -2.7703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -4.3136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    6.8056   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -4.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -4.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -5.7810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -5.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -5.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -7.2484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -7.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -7.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -8.7157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -8.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -8.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396  -10.1831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722  -10.1072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587  -10.1072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155  -11.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914  -13.1179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481  -11.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346  -11.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-iododecyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <INPUT>
DTXSID40896045

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896045

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-iododecyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <CASRN>
135587-17-6

>  <INCHIKEY>
AENHPCRNEPBZQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-iododecyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)[Si]12OCCN(CCO1)CCO2

>  <INCHI_STRING>
InChI=1/C16H15F17INO3Si/c17-9(18,7-8(34)39-36-4-1-35(2-5-37-39)3-6-38-39)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8H,1-7H2

>  <MOLECULAR_FORMULA>
C16H15F17INO3Si

>  <AVERAGE_MASS>
747.262

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
746.95944

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,1,1-tetramethylsilanamine
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4080   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.1120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.1120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    2.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    3.8962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    3.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    5.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    5.5226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    5.5226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    7.0034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    7.0763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    7.0763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    8.5571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    8.6299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    8.6299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   10.1107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   10.1835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   10.1835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   11.6643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   11.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   11.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   13.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   13.2907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   13.2907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   14.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   16.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   14.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   14.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,1,1-tetramethylsilanamine

>  <INPUT>
DTXSID20895556

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895556

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,1,1-tetramethylsilanamine

>  <CASRN>
1221157-06-7

>  <INCHIKEY>
DKYNEOPFAVUOTD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,1,1-tetramethylsilanamine

>  <SMILES>
CN(C)[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H16F17NSi/c1-32(2)33(3,4)6-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C14H16F17NSi

>  <AVERAGE_MASS>
549.347

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.078054825

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',1-pentamethylsilanediamine
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.7053   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    1.3734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -2.1406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.7469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    1.4477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    3.1923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    4.5658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.9674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    3.9966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    5.3700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    2.7716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    4.8009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    6.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    3.5759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    5.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    6.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    4.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    6.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    7.7828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    5.1844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    7.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    8.5871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    5.9887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    8.0179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212    9.3914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307    6.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    8.8222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754    9.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1462   10.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    7.5972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',1-pentamethylsilanediamine

>  <INPUT>
DTXSID50895600

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895600

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',1-pentamethylsilanediamine

>  <CASRN>
186599-47-3

>  <INCHIKEY>
XCHWSLCPPHNNRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',1-pentamethylsilanediamine

>  <SMILES>
CN(C)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C)C

>  <INCHI_STRING>
InChI=1S/C15H19F17N2Si/c1-33(2)35(5,34(3)4)7-6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H2,1-5H3

>  <MOLECULAR_FORMULA>
C15H19F17N2Si

>  <AVERAGE_MASS>
578.389

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
578.104603926

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',N'',N''-hexamethylsilanetriamine
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.7210   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -1.2307   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.3799   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -1.1561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -2.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    1.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.9075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    2.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    1.7155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    0.4848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    3.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    2.5236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    1.2929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    3.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    3.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    2.1009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.7115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150    4.1397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    2.9090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    5.5196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    4.9477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    3.7170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    6.3276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0764    5.7558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975    4.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2684    7.1357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3071    6.5514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5379    7.3594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0157    5.3207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    7.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',N'',N''-hexamethylsilanetriamine

>  <INPUT>
DTXSID40895634

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895634

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',N'',N''-hexamethylsilanetriamine

>  <CASRN>
186599-45-1

>  <INCHIKEY>
CXRUQQUTBBWWQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,N',N',N'',N''-hexamethylsilanetriamine

>  <SMILES>
CN(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N(C)C)N(C)C

>  <INCHI_STRING>
InChI=1S/C16H22F17N3Si/c1-34(2)37(35(3)4,36(5)6)8-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8H2,1-6H3

>  <MOLECULAR_FORMULA>
C16H22F17N3Si

>  <AVERAGE_MASS>
607.431

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
607.131153026

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)-4-(hexyloxy)benzene
Actelion Java MolfileCreator 1.0

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.2214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.3695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    2.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -2.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    3.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    0.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -2.8623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.4799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -4.0837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -1.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    3.2941   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -4.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -2.2084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -4.2935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    2.5786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363   -5.5149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -2.9240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214   -5.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    3.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -6.2305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233   -3.6396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2909   -5.7246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    2.6773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753   -6.9461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1051   -4.3552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6603   -6.4279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -7.6493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4623   -5.0584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298   -7.1435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    2.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3266   -8.3649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8317   -5.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3993   -7.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1402    3.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6837   -9.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2012   -6.4896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7687   -8.5746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0532   -9.7960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5707   -7.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1382   -9.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5077  -10.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4226  -10.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9525   -7.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)-4-(hexyloxy)benzene

>  <INPUT>
DTXSID10896158

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896158

>  <PREFERRED_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)-4-(hexyloxy)benzene

>  <CASRN>
1161917-33-4

>  <INCHIKEY>
VQOJLJBNCWMMCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)-4-(hexyloxy)benzene

>  <SMILES>
CCCCCCOC1=CC=C(C=C1)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H21F21O3S/c1-2-3-4-5-11-48-13-6-8-14(9-7-13)49(46,47)12-10-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h6-9H,2-5,10-12H2,1H3

>  <MOLECULAR_FORMULA>
C24H21F21O3S

>  <AVERAGE_MASS>
788.46

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
788.087607133

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3,5-Dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.3986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.9072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.2064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.1988   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    2.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    5.6051   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    5.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    6.9846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    4.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    6.4129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    7.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    5.1825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    7.2207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    8.0285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    8.6002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    5.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3,5-Dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <INPUT>
DTXSID00507044

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00507044

>  <PREFERRED_NAME>
1-(3,5-Dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <CASRN>
79851-20-0

>  <INCHIKEY>
WYVCRFJVDBZRMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(3,5-Dibromophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C1=CC(Br)=CC(Br)=C1

>  <INCHI_STRING>
InChI=1S/C10H3Br2F7O/c11-5-1-4(2-6(12)3-5)7(20)8(13,14)9(15,16)10(17,18)19/h1-3H

>  <MOLECULAR_FORMULA>
C10H3Br2F7O

>  <AVERAGE_MASS>
431.93

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.843888

>  <MOL_FILE>
MOL_FILE

$$$$
1-(3-(Perfluorooctyl)propyl)-2H-3,1-benzoxazine-2,4(1H)-dione
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.4178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.9614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.3962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    1.1797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    3.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    3.1949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    4.5589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    3.9936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    2.7771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    5.3576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    4.7924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    3.5758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    6.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    5.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    4.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    6.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    6.3898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449    5.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    7.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9487    7.1763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    8.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0915    9.5479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0178   11.1207   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538   11.9072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2343   11.9072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   11.2067   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   13.4800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1606   13.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   11.1699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966   14.2788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4262   14.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779   11.9809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   15.8516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042   13.6152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  2  0  0  0  0
 34 36  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Molecule Name>
1-(3-(Perfluorooctyl)propyl)-2H-3,1-benzoxazine-2,4(1H)-dione

>  <INPUT>
DTXSID40464965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40464965

>  <PREFERRED_NAME>
1-(3-(Perfluorooctyl)propyl)-2H-3,1-benzoxazine-2,4(1H)-dione

>  <CASRN>
544418-04-4

>  <INCHIKEY>
JRKNOQQQWMFWME-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)-2H-3,1-benzoxazine-2,4(1H)-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)OC(=O)C2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2

>  <MOLECULAR_FORMULA>
C19H10F17NO3

>  <AVERAGE_MASS>
623.266

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.038921957

>  <MOL_FILE>
MOL_FILE

$$$$
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-oxononyl)-2,5-pyrrolidinedione
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.9186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -1.8373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.9490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.2607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.6579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.5076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.5214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.6194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    3.6870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    1.7007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    3.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    4.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    2.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    4.9780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    6.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    4.0594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    6.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    7.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    8.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    8.6029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   10.3657   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   11.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   10.9244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   11.7313   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   12.9478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   10.1299   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   12.5133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-oxononyl)-2,5-pyrrolidinedione

>  <INPUT>
DTXSID30881369

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881369

>  <PREFERRED_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-oxononyl)-2,5-pyrrolidinedione

>  <CASRN>
932710-51-5

>  <INCHIKEY>
HHEVANWCCJRBAP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)N1C(=O)CCC1=O

>  <INCHI_STRING>
InChI=1S/C13H8F13NO3/c14-8(15,4-3-7(30)27-5(28)1-2-6(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2

>  <MOLECULAR_FORMULA>
C13H8F13NO3

>  <AVERAGE_MASS>
473.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.029659241

>  <MOL_FILE>
MOL_FILE

$$$$
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.4196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.1721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.6044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.3826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    2.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    2.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    1.1848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    3.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.2088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.9870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    4.5787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    4.0109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248    2.7892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    5.3808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    3.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    6.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526    5.6153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    7.1950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    7.9972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263    9.5769   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617   10.5149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   10.5149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   10.1076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2063   12.0205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371   10.1076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   12.0205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Molecule Name>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione

>  <INPUT>
DTXSID50461485

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50461485

>  <PREFERRED_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione

>  <CASRN>
852527-41-4

>  <INCHIKEY>
XCBJTYHAGWXMIM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O

>  <INCHI_STRING>
InChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2

>  <MOLECULAR_FORMULA>
C13H8F13NO2

>  <AVERAGE_MASS>
457.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.034744621

>  <MOL_FILE>
MOL_FILE

$$$$
1-(4-Bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    3.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    4.6454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    6.1859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    6.9682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    6.9682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    8.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    5.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    7.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    9.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    6.5590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    8.5327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    9.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    7.3412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    9.3150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404   10.0972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   10.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    8.1235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-(4-Bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

>  <INPUT>
DTXSID40895952

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895952

>  <PREFERRED_NAME>
1-(4-Bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

>  <CASRN>
1228786-80-8

>  <INCHIKEY>
CMWUIULMDIUGCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4-Bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C11H4BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4H

>  <MOLECULAR_FORMULA>
C11H4BrF9O

>  <AVERAGE_MASS>
403.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.930181

>  <MOL_FILE>
MOL_FILE

$$$$
1-(4-Bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    2.3688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.3688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    3.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    3.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    4.7252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    6.2962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    6.3699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.0817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    5.8666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    7.8795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    8.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    7.1799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    9.8064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    9.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    8.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    6.4803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    5.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    8.5422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    9.3277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    7.8427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   10.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    7.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   11.6842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   10.1869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   10.9110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    6.4926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    9.4873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    7.9899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    6.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    9.5609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4627    8.0636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864    8.1372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    6.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    9.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-(4-Bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one

>  <INPUT>
DTXSID20508972

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20508972

>  <PREFERRED_NAME>
1-(4-Bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one

>  <CASRN>
67727-74-6

>  <INCHIKEY>
ZZUHWLUVQQXPAI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4-Bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)C1=CC=C(Br)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H

>  <MOLECULAR_FORMULA>
C15H4BrF17O3

>  <AVERAGE_MASS>
635.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
633.907236

>  <MOL_FILE>
MOL_FILE

$$$$
1-(4-Chlorophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    2.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    3.8840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    3.8840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    4.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    6.2193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    7.0058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    7.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    7.7802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    5.8079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    8.3488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    4.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    6.5944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    5.1061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    9.6919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    7.6471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    9.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-(4-Chlorophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-one

>  <INPUT>
DTXSID70896356

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896356

>  <PREFERRED_NAME>
1-(4-Chlorophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-one

>  <CASRN>
56041-73-7

>  <INCHIKEY>
VHOHHHNRRRZQQP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4-Chlorophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(C(=O)C1=CC=C(Cl)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4ClF7O/c11-6-3-1-5(2-4-6)7(19)8(12,9(13,14)15)10(16,17)18/h1-4H

>  <MOLECULAR_FORMULA>
C10H4ClF7O

>  <AVERAGE_MASS>
308.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.9838896

>  <MOL_FILE>
MOL_FILE

$$$$
1-(6H-Perfluorohexyl)-1-(fluoren-2-yl)-N-(perfluorobutyl)sulfonyloxymethanimine
Actelion Java MolfileCreator 1.0

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.6577   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.5059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -1.2775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    1.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -1.3534   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.0870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.9234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    2.8586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -2.6309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    3.5163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.3527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    4.2879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -2.7068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -3.7693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    4.9456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    3.7820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    5.7172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -3.9843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -1.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.7954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -4.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -4.9077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    5.2113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    6.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    7.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -4.0602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188   -1.4925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -5.7299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -3.9337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -6.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -2.7701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -5.1986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -6.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -5.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -7.1845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0691   -3.1369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0691   -4.6800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -8.0066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -6.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -8.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4352   -2.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4352   -5.3124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -9.1450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -7.3489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -9.4612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8012   -2.9851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8012   -4.5282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -9.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040  -10.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  3  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 28 32  1  0  0  0  0
 37 38  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1-(6H-Perfluorohexyl)-1-(fluoren-2-yl)-N-(perfluorobutyl)sulfonyloxymethanimine

>  <INPUT>
DTXSID30893548

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893548

>  <PREFERRED_NAME>
1-(6H-Perfluorohexyl)-1-(fluoren-2-yl)-N-(perfluorobutyl)sulfonyloxymethanimine

>  <CASRN>
691358-66-4

>  <INCHIKEY>
PEZXXNHCOCQAKU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(9H-Fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]heptan-1-imine

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=NOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC2=C(C=C1)C1=C(C2)C=CC=C1

>  <INCHI_STRING>
InChI=1S/C24H10F21NO3S/c25-15(26)17(29,30)19(33,34)20(35,36)18(31,32)16(27,28)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)46-49-50(47,48)24(44,45)22(39,40)21(37,38)23(41,42)43/h1-6,8,15H,7H2

>  <MOLECULAR_FORMULA>
C24H10F21NO3S

>  <AVERAGE_MASS>
791.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
791.004605783

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Butylselanyl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.7985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.3709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.1302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -0.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    0.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.1720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179   -2.0515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -2.5552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Butylselanyl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

>  <INPUT>
DTXSID90895220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895220

>  <PREFERRED_NAME>
1-(Butylselanyl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

>  <CASRN>
1092379-04-8

>  <INCHIKEY>
PFSBRGRDTLSALE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Butylselanyl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

>  <SMILES>
CCCC[Se]C(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H11F7OSe/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h5,16H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H11F7OSe

>  <AVERAGE_MASS>
335.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.986334

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Carboxymethyl)-1-(2-hydroxyethyl)-4-(perfluoro-1-oxodecyl)piperazinium
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -1.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.9332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.0945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.5259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -1.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -1.8195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    0.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    1.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    1.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -0.4122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -1.0519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -1.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308    0.5117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254    1.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    1.9759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326   -0.9382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528   -1.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    0.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    1.4357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601    2.0896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -0.1848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472   -0.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673   -1.4783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    0.7392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746    2.2033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671   -0.0711   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5744    0.8387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0818   -1.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9817    0.0284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4891   -2.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8964   -1.6205   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7684   -3.2410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2610   -0.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1906   -4.0654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757    1.1372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053   -5.3590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9255   -3.2552   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2702    1.9474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2  36   1  42  -1
M  END
>  <Molecule Name>
1-(Carboxymethyl)-1-(2-hydroxyethyl)-4-(perfluoro-1-oxodecyl)piperazinium

>  <INPUT>
DTXSID70880952

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880952

>  <PREFERRED_NAME>
1-(Carboxymethyl)-1-(2-hydroxyethyl)-4-(perfluoro-1-oxodecyl)piperazinium

>  <CASRN>
71356-38-2

>  <INCHIKEY>
XZONSUWWBDTFJB-UHFFFAOYSA-N

>  <IUPAC_NAME>
[1-(2-Hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]acetate

>  <SMILES>
OCC[N+]1(CC([O-])=O)CCN(CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2

>  <MOLECULAR_FORMULA>
C18H15F19N2O4

>  <AVERAGE_MASS>
684.298

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
684.072842068

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Chloro[4-(2-(perfluorooctyl)ethyl)phenyl]phenylmethyl)-4-methoxybenzene
Actelion Java MolfileCreator 1.0

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.6683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.4775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.4775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.0791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -1.0831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.5313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    4.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    4.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -3.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -3.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -1.0084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    1.6060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    4.8803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -4.2329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    6.4739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -5.6771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    7.2707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -6.3868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -7.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -7.7562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -7.7562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -9.2751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -9.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -9.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353  -10.7193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289  -10.6446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088  -10.6446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100  -12.1635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036  -12.0888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341  -12.0888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847  -13.6077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783  -13.5330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594  -13.5330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594  -15.0518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530  -14.9771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847  -14.9771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341  -16.4960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277  -16.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100  -16.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088  -17.9402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835  -19.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024  -17.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353  -17.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Chloro[4-(2-(perfluorooctyl)ethyl)phenyl]phenylmethyl)-4-methoxybenzene

>  <INPUT>
DTXSID00584835

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00584835

>  <PREFERRED_NAME>
1-(Chloro[4-(2-(perfluorooctyl)ethyl)phenyl]phenylmethyl)-4-methoxybenzene

>  <CASRN>
865758-37-8

>  <INCHIKEY>
FSYYFUVFEYRUHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{Chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phenylmethyl}-4-methoxybenzene

>  <SMILES>
COC1=CC=C(C=C1)C(Cl)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1/C30H20ClF17O/c1-49-21-13-11-20(12-14-21)23(31,18-5-3-2-4-6-18)19-9-7-17(8-10-19)15-16-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-14H,15-16H2,1H3

>  <MOLECULAR_FORMULA>
C30H20ClF17O

>  <AVERAGE_MASS>
754.91

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
754.0931217

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Chloromethyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.7157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.1723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -2.8881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.8881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -4.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -5.0604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -6.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -7.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -6.4416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -6.4416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -6.3663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -7.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -4.8344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -6.3663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -4.8344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -7.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Chloromethyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID70896316

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896316

>  <PREFERRED_NAME>
1-(Chloromethyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
75462-58-7

>  <INCHIKEY>
YVFMXVCWQRNPID-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Chloromethyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C(CCl)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6ClF7/c11-5-6-1-3-7(4-2-6)8(12,9(13,14)15)10(16,17)18/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C10H6ClF7

>  <AVERAGE_MASS>
294.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.004625

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
Actelion Java MolfileCreator 1.0

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    0.9515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    2.7679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.0812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    3.8708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -2.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.2706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    5.1250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    3.8491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -2.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -0.4974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.8164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710   -2.8544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630   -2.4868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -3.5248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334   -4.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468   -3.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363   -3.1572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2067   -1.7299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0284   -2.7895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6175   -4.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2067   -5.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3201   -4.3032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1096   -3.8275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7800   -2.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6017   -3.4599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1908   -4.8655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7800   -6.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8934   -4.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6829   -4.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3533   -3.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1750   -4.1302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7641   -5.5358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3533   -6.8117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4667   -5.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2562   -5.1682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9266   -3.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3374   -6.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8454   -6.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

>  <INPUT>
DTXSID30897046

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897046

>  <PREFERRED_NAME>
1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

>  <CASRN>
882186-02-9

>  <INCHIKEY>
YHQLCCOIFRKRJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(acetyloxy)[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-lambda~3~-iodane

>  <SMILES>
CC(=O)O[I](OC(C)=O)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C20H14F17IO4/c1-9(39)41-38(42-10(2)40)12-5-3-11(4-6-12)7-8-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3-6H,7-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C20H14F17IO4

>  <AVERAGE_MASS>
768.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
767.96653

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Difluoroiodo)perfluoro-1-octyne
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.6952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    2.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    3.4018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    1.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    2.1419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    0.0458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    0.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -1.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.8899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.3551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -2.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -3.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   -1.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -3.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -2.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -4.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -4.9481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Difluoroiodo)perfluoro-1-octyne

>  <INPUT>
DTXSID10896956

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896956

>  <PREFERRED_NAME>
1-(Difluoroiodo)perfluoro-1-octyne

>  <CASRN>
1424379-19-0

>  <INCHIKEY>
MCRGIZNXLJZDQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yn-1-yl)-lambda~3~-iodane

>  <SMILES>
F[I](F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F15I/c9-3(10,1-2-24(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21

>  <MOLECULAR_FORMULA>
C8F15I

>  <AVERAGE_MASS>
507.969

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.88052

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Dimethylamino)-3-(perfluorobutyl)propan-2-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.8938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -1.3872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -2.5813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -0.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -3.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -2.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -3.9805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -1.4475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -3.4860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -2.7019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -1.1580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3724   -3.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7113   -2.6175   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0502   -3.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836   -1.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Dimethylamino)-3-(perfluorobutyl)propan-2-ol

>  <INPUT>
DTXSID80895597

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895597

>  <PREFERRED_NAME>
1-(Dimethylamino)-3-(perfluorobutyl)propan-2-ol

>  <CASRN>
1023972-12-4

>  <INCHIKEY>
LSUAQOJEEKKGRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol

>  <SMILES>
CN(C)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H12F9NO/c1-19(2)4-5(20)3-6(10,11)7(12,13)8(14,15)9(16,17)18/h5,20H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H12F9NO

>  <AVERAGE_MASS>
321.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.077517477

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Ethenylsulfinyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.4226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.8468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.8468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    2.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    1.6822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.4516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    2.5290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    3.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.2984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    3.3758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    4.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    4.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    2.9919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    5.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    5.0580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144    5.8935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    3.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    6.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Ethenylsulfinyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

>  <INPUT>
DTXSID20462500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20462500

>  <PREFERRED_NAME>
1-(Ethenylsulfinyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

>  <CASRN>
680187-85-3

>  <INCHIKEY>
AXBAJZBYMBZLLS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Ethenesulfinyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)C=C

>  <INCHI_STRING>
InChI=1/C8H3F13OS/c1-2-23(22)8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F13OS

>  <AVERAGE_MASS>
394.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
393.96970201

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptadecafluorooctyl)-4-methylbenzene
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    1.6136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.6136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    3.0827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    4.6240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    4.6962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    4.6962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    6.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    6.2376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    6.2376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    7.7066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    7.7789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    7.7789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    9.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    9.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    9.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   10.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   10.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   10.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   12.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   12.4029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   12.4029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   13.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   14.6546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   14.6546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   16.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   16.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   16.9787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   18.5200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptadecafluorooctyl)-4-methylbenzene

>  <INPUT>
DTXSID80895653

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895653

>  <PREFERRED_NAME>
1-(Heptadecafluorooctyl)-4-methylbenzene

>  <CASRN>
82396-51-8

>  <INCHIKEY>
MTNQRVPPULDKMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptadecafluorooctyl)-4-methylbenzene

>  <SMILES>
CC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H7F17/c1-6-2-4-7(5-3-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C15H7F17

>  <AVERAGE_MASS>
510.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
510.027628996

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluorobutyryl)imidazole
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.1597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    2.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    2.3942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    3.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.1964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.4930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.7761   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    5.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    5.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.2197   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    7.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptafluorobutyryl)imidazole

>  <INPUT>
DTXSID40186211

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40186211

>  <PREFERRED_NAME>
1-(Heptafluorobutyryl)imidazole

>  <CASRN>
32477-35-3

>  <INCHIKEY>
MSYHGYDAVLDKCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(1H-imidazol-1-yl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1C=CN=C1

>  <INCHI_STRING>
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H

>  <MOLECULAR_FORMULA>
C7H3F7N2O

>  <AVERAGE_MASS>
264.103

>  <NUMBER_OF_PUBMED_ARTICLES>
10

>  <PUBCHEM_DATA_SOURCES>
89

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
264.013359866

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluoropropyl)-4-iodobenzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    3.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    4.6342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    6.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    6.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    6.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    7.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    7.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    7.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    9.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   10.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    9.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    9.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptafluoropropyl)-4-iodobenzene

>  <INPUT>
DTXSID50895367

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895367

>  <PREFERRED_NAME>
1-(Heptafluoropropyl)-4-iodobenzene

>  <CASRN>
1417885-93-8

>  <INCHIKEY>
CGERURAEATYZQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-4-iodobenzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C(I)C=C1

>  <INCHI_STRING>
InChI=1S/C9H4F7I/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(17)4-2-5/h1-4H

>  <MOLECULAR_FORMULA>
C9H4F7I

>  <AVERAGE_MASS>
372.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.92459

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluoropropyl)-4-methoxybenzene
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.1403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    3.1403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.6026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    4.6745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    4.6745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    6.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    6.9159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    6.9159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    8.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    8.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    9.2292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   10.7634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   11.5425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptafluoropropyl)-4-methoxybenzene

>  <INPUT>
DTXSID80895496

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895496

>  <PREFERRED_NAME>
1-(Heptafluoropropyl)-4-methoxybenzene

>  <CASRN>
97745-82-9

>  <INCHIKEY>
IAEFNLLTMXHRGE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-4-methoxybenzene

>  <SMILES>
COC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F7O/c1-18-7-4-2-6(3-5-7)8(11,12)9(13,14)10(15,16)17/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C10H7F7O

>  <AVERAGE_MASS>
276.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluoropropyl)-4-methylisoquinoline
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    1.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    1.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.1076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    3.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    3.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    4.6614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    4.7343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    4.7343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    7.0043   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    7.0043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    8.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    8.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    6.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    9.3471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    9.3471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    7.0893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   10.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    8.6431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 17  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptafluoropropyl)-4-methylisoquinoline

>  <INPUT>
DTXSID60895934

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895934

>  <PREFERRED_NAME>
1-(Heptafluoropropyl)-4-methylisoquinoline

>  <CASRN>
70414-16-3

>  <INCHIKEY>
AVOIPCNIYXAITQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-4-methylisoquinoline

>  <SMILES>
CC1=C2C=CC=CC2=C(N=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3

>  <MOLECULAR_FORMULA>
C13H8F7N

>  <AVERAGE_MASS>
311.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.054496403

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluoropropyl)-4-nitrobenzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    3.0771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    3.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    4.6878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    4.6878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    6.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    6.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    6.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    8.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    8.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    9.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   10.7939   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   11.5752   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   11.5752   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
>  <Molecule Name>
1-(Heptafluoropropyl)-4-nitrobenzene

>  <INPUT>
DTXSID60895595

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895595

>  <PREFERRED_NAME>
1-(Heptafluoropropyl)-4-nitrobenzene

>  <CASRN>
1300746-85-3

>  <INCHIKEY>
AUJMMOWFPBJGCY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-4-nitrobenzene

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(4-2-5)17(18)19/h1-4H

>  <MOLECULAR_FORMULA>
C9H4F7NO2

>  <AVERAGE_MASS>
291.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Heptafluoropropyl)isoquinoline
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    1.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    1.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    3.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    3.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    4.6688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    4.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    4.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    6.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    7.0154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    7.0154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    8.5717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    8.5717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    6.3102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    9.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    9.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    7.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    8.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
1-(Heptafluoropropyl)isoquinoline

>  <INPUT>
DTXSID40895710

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895710

>  <PREFERRED_NAME>
1-(Heptafluoropropyl)isoquinoline

>  <CASRN>
70414-12-9

>  <INCHIKEY>
CRZJFNOYZUCWPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)isoquinoline

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=C2C=CC=CC2=CC=N1

>  <INCHI_STRING>
InChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-6H

>  <MOLECULAR_FORMULA>
C12H6F7N

>  <AVERAGE_MASS>
297.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Hexadec-1-en-1-yl)perfluorohexane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -0.6836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.9627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -1.3783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -2.6574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    0.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -2.0619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -3.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -2.7566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -4.0357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -1.3452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953   -3.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794   -4.7193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900   -2.0289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6744   -4.1349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -5.4140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3691   -2.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   -4.8186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116   -4.6862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907   -3.8703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0698   -4.5539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3488   -3.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6279   -4.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9070   -3.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1860   -4.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4651   -3.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7442   -4.1680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0233   -3.3520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3023   -4.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5814   -3.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8605   -3.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1395   -3.1095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Hexadec-1-en-1-yl)perfluorohexane

>  <INPUT>
DTXSID40895518

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895518

>  <PREFERRED_NAME>
1-(Hexadec-1-en-1-yl)perfluorohexane

>  <CASRN>
1244062-15-4

>  <INCHIKEY>
QUYYHUUEEGLAJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodocos-7-ene

>  <SMILES>
CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3

>  <MOLECULAR_FORMULA>
C22H31F13

>  <AVERAGE_MASS>
542.469

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
542.221817117

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Nitroethenyl)perfluorobutane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -0.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.7178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.5011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.9179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.5608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -3.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426   -2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -3.0058   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5670   -4.4190   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8568   -2.1759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
>  <Molecule Name>
1-(Nitroethenyl)perfluorobutane

>  <INPUT>
DTXSID50379713

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379713

>  <PREFERRED_NAME>
1-(Nitroethenyl)perfluorobutane

>  <CASRN>
306935-66-0

>  <INCHIKEY>
BODFJDZXURKORU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluoro-1-nitrohex-1-ene

>  <SMILES>
[O-][N+](=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F9NO2/c7-3(8,1-2-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H

>  <MOLECULAR_FORMULA>
C6H2F9NO2

>  <AVERAGE_MASS>
291.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.994181775

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Pentafluorothio)-tridecafluorohexane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.6675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -1.4270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.0818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.3913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    2.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.6687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    0.4373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    3.0381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.5088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    3.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    3.3488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    2.1175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    4.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    2.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    5.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    5.0175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195    5.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    3.7861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    6.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Pentafluorothio)-tridecafluorohexane

>  <INPUT>
DTXSID60162012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60162012

>  <PREFERRED_NAME>
1-(Pentafluorothio)-tridecafluorohexane

>  <CASRN>
1423-20-7

>  <INCHIKEY>
GVPQTQICQWIEKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-(pentafluoro-lambda~6~-sulfanyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C6F18S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)25(20,21,22,23)24

>  <MOLECULAR_FORMULA>
C6F18S

>  <AVERAGE_MASS>
446.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.943328108

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-1-methylethyl)-2-trifluoromethyl-1,2-difluoroethane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    1.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.6614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    2.1556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    3.5152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.9518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    4.8747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.8048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    4.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    4.5195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    2.2414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    0.8206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    3.0375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    3.8336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    1.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    4.3970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-1-methylethyl)-2-trifluoromethyl-1,2-difluoroethane

>  <INPUT>
DTXSID20881010

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881010

>  <PREFERRED_NAME>
1-(Perfluoro-1-methylethyl)-2-trifluoromethyl-1,2-difluoroethane

>  <CASRN>
85720-78-1

>  <INCHIKEY>
JTAGPVKELVRAHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,5,5,5-Nonafluoro-2-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1/C6H2F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/h1-2H

>  <MOLECULAR_FORMULA>
C6H2F12

>  <AVERAGE_MASS>
302.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.99648802

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-7-methyloctyl)-4,7,10-trioxatetradecan-2-ol
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    2.2057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.1479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    2.7849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.5403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    3.8323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    3.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    4.8797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    5.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    2.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    4.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    5.7915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    3.1545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    5.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.9678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    6.6048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    6.0256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    7.4181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854    4.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275    6.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    5.6067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    8.2437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721    7.6522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    9.0446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745    6.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    8.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3612    7.7631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2873    6.3091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6058    8.5640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503    7.8617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0949    8.6626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3395    7.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5840    8.7612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8286    8.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0731    8.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3177    8.1574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5623    8.9707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8068    8.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0514    9.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2959    8.3792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-7-methyloctyl)-4,7,10-trioxatetradecan-2-ol

>  <INPUT>
DTXSID80881137

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881137

>  <PREFERRED_NAME>
1-(Perfluoro-7-methyloctyl)-4,7,10-trioxatetradecan-2-ol

>  <CASRN>
94158-62-0

>  <INCHIKEY>
AGXPCTAFKVXMEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[2-(2-Butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

>  <SMILES>
CCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3

>  <MOLECULAR_FORMULA>
C20H23F19O4

>  <AVERAGE_MASS>
688.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
688.129294318

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-decyl)propane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    1.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.3251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.2528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.2168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.7587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -1.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675    0.2891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    1.8310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -1.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094    0.3614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    1.9033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -1.0359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513    0.4337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3235    1.9755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3235   -0.9637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7931    0.5059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8654    2.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8654   -0.8914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3350    0.5782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4073    2.1201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4073   -0.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8769    0.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9492    2.1924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9492   -0.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4188    0.7228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4911    2.2646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4911   -0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9607    0.7950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7436    2.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2855    2.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-decyl)propane

>  <INPUT>
DTXSID90895260

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895260

>  <PREFERRED_NAME>
1-(Perfluoro-n-decyl)propane

>  <CASRN>
1835251-22-3

>  <INCHIKEY>
MFZHQYSRBOWRKF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotridecane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H7F21/c1-2-3-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C13H7F21

>  <AVERAGE_MASS>
562.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
562.021241648

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-hexyl)dodecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -0.6529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.8745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.6950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.3058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -2.5274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.9692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   -0.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -3.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917   -2.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -3.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -3.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -1.9376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -4.5071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -3.9385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8668   -2.5905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4241   -5.1600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -4.6019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7834   -3.8226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1313   -4.4755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4792   -3.6963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8272   -4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1751   -3.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5230   -4.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8709   -3.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2189   -4.1175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5668   -3.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9147   -3.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2626   -3.2119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-hexyl)dodecane

>  <INPUT>
DTXSID80381980

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80381980

>  <PREFERRED_NAME>
1-(Perfluoro-n-hexyl)dodecane

>  <CASRN>
90499-30-2

>  <INCHIKEY>
SSVQUYHNTDJHGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadecane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H25F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C18H25F13

>  <AVERAGE_MASS>
488.377

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
488.174866924

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-octyl)decane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.6556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.8821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.5377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -1.9667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -3.1933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -0.6133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -2.6223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963   -1.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -3.8489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -3.2779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497   -1.9244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -4.5045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1207   -3.9335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9032   -2.5800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651   -5.1600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4741   -4.5890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2566   -3.2356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8186   -5.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276   -5.2446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6101   -3.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1720   -6.4712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1810   -5.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5345   -5.1177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8879   -5.7733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2414   -4.9908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5948   -5.6464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9483   -4.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3017   -5.5195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6552   -4.7371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0086   -5.3927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3621   -4.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-octyl)decane

>  <INPUT>
DTXSID90381976

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90381976

>  <PREFERRED_NAME>
1-(Perfluoro-n-octyl)decane

>  <CASRN>
138472-76-1

>  <INCHIKEY>
QHOQQFYKDKRESO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadecane

>  <SMILES>
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H21F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C18H21F17

>  <AVERAGE_MASS>
560.339

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
560.137179447

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-octyl)dodecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.6545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -1.8791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.6968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -2.5337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.9636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -3.1882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -0.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -2.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864   -1.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -3.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7565   -3.2727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5377   -1.9214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -4.4973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -3.9272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -2.5759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -5.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4591   -4.5923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2403   -3.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940   -5.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8104   -5.2468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916   -3.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1558   -6.4714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1616   -5.9014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5129   -5.1201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8642   -5.7747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2155   -4.9935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5668   -5.6585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9181   -4.8773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2694   -5.5424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6207   -4.7612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9720   -5.4157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3233   -4.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6746   -5.2890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0259   -4.5078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-octyl)dodecane

>  <INPUT>
DTXSID70381979

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70381979

>  <PREFERRED_NAME>
1-(Perfluoro-n-octyl)dodecane

>  <CASRN>
106873-67-0

>  <INCHIKEY>
XYGYVZPNAGJLRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C20H25F17

>  <AVERAGE_MASS>
588.393

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
588.168479576

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-octyl)hexadecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -0.6529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.8744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.6950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.3057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -2.5272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -1.9691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -3.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -1.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -3.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393   -3.2854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5185   -1.9375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -4.5069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0871   -3.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8663   -2.5904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237   -5.1597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4350   -4.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142   -3.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7716   -5.8231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7828   -5.2545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5620   -3.9067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1300   -6.4760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1307   -5.9074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4785   -5.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8264   -5.7810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1742   -5.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5221   -5.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8699   -4.8860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2178   -5.5494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5656   -4.7701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9135   -5.4230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2613   -4.6438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6092   -5.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9570   -4.5174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3049   -5.1808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6528   -4.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0006   -5.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.3485   -4.2857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-octyl)hexadecane

>  <INPUT>
DTXSID40381981

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40381981

>  <PREFERRED_NAME>
1-(Perfluoro-n-octyl)hexadecane

>  <CASRN>
117146-18-6

>  <INCHIKEY>
FTECWCULPOFDJS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotetracosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H33F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C24H33F17

>  <AVERAGE_MASS>
644.501

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
644.231079834

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoro-n-octyl)tetradecane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.3069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -2.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -1.9603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -3.1828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -2.6137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -1.2647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -3.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -3.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249   -1.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -4.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940   -3.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739   -2.5821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4301   -5.1536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4430   -4.5845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2229   -3.2355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7791   -5.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7921   -5.2485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5720   -3.8995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1281   -6.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1411   -5.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4901   -5.1220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8391   -5.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1881   -5.0061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5371   -5.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8861   -4.8796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2351   -5.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5841   -4.7637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9331   -5.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2821   -4.6372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6311   -5.3012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9801   -4.5213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3291   -5.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6782   -4.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoro-n-octyl)tetradecane

>  <INPUT>
DTXSID20402082

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20402082

>  <PREFERRED_NAME>
1-(Perfluoro-n-octyl)tetradecane

>  <CASRN>
133310-72-2

>  <INCHIKEY>
IWIJPSWAAIRVQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorodocosane

>  <SMILES>
CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H29F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C22H29F17

>  <AVERAGE_MASS>
616.447

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
616.199779705

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorobutanyl)-1-amino-2-nitroethene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.2325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -2.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -3.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.6557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -3.6974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -4.4070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -2.8882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -4.9299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -5.6395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -4.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -6.1623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -7.3948   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -6.0876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -7.3201   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -8.5526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421   -7.2454   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
>  <Molecule Name>
1-(Perfluorobutanyl)-1-amino-2-nitroethene

>  <INPUT>
DTXSID20895692

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895692

>  <PREFERRED_NAME>
1-(Perfluorobutanyl)-1-amino-2-nitroethene

>  <CASRN>
223260-92-2

>  <INCHIKEY>
KOWLYEPMLCWOSK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluoro-1-nitrohex-1-en-2-amine

>  <SMILES>
NC(=C[N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F9N2O2/c7-3(8,2(16)1-17(18)19)4(9,10)5(11,12)6(13,14)15/h1H,16H2

>  <MOLECULAR_FORMULA>
C6H3F9N2O2

>  <AVERAGE_MASS>
306.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.005080812

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorobutanyl)hept-1-ene
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    4.6240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    4.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    3.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    4.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1204    3.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855    4.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505    3.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156    4.4277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorobutanyl)hept-1-ene

>  <INPUT>
DTXSID40895235

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895235

>  <PREFERRED_NAME>
1-(Perfluorobutanyl)hept-1-ene

>  <CASRN>
383145-46-8

>  <INCHIKEY>
BPLNYTMJXSFCTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoroundec-5-ene

>  <SMILES>
CCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F9/c1-2-3-4-5-6-7-8(12,13)9(14,15)10(16,17)11(18,19)20/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H13F9

>  <AVERAGE_MASS>
316.211

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.087353886

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecanyl)butane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    3.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    1.9874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    4.0108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    4.7937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.3243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    5.3478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    6.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    4.6613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    6.6847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    7.4676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    5.9982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    8.0217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    8.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343    7.3231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    9.3586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   10.1415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172    8.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   10.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   11.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    9.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   12.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   12.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3830   11.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8290   13.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   14.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1659   12.6709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119   14.7064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1536   14.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9365   16.1157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782   16.1879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecanyl)butane

>  <INPUT>
DTXSID00895276

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895276

>  <PREFERRED_NAME>
1-(Perfluorodecanyl)butane

>  <CASRN>
1244062-17-6

>  <INCHIKEY>
YSLCLCFQFQCLPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetradecane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H9F21/c1-2-3-4-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C14H9F21

>  <AVERAGE_MASS>
576.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
576.036891713

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecanyl)hexadec-1-ene
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.6818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -1.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.7258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -1.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -2.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -2.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -3.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -2.7384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -4.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -3.4312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -4.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.0235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -4.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8404   -5.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -2.7054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299   -4.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -6.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -3.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2056   -5.4877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918   -6.7634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -4.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4814   -6.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675   -7.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742   -4.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7571   -6.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432   -8.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4499   -5.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0328   -7.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3085   -6.7304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5842   -7.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8599   -6.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1356   -7.2803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   -6.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6870   -7.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9627   -6.3455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2384   -7.0384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5141   -6.2246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7898   -6.9174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0655   -6.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3412   -6.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6169   -5.9716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8926   -6.6535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1683   -5.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecanyl)hexadec-1-ene

>  <INPUT>
DTXSID00895574

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895574

>  <PREFERRED_NAME>
1-(Perfluorodecanyl)hexadec-1-ene

>  <CASRN>
1244062-18-7

>  <INCHIKEY>
VUFRWFCKWJGTIS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacos-11-ene

>  <SMILES>
CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H31F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h15-16H,2-14H2,1H3

>  <MOLECULAR_FORMULA>
C26H31F21

>  <AVERAGE_MASS>
742.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
742.209042421

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecanyl)nonane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.8037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    2.9977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    2.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    3.8014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    3.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    4.6051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    4.0186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    2.7587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.4088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    4.8223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    3.5624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    6.2125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    5.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    4.3662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    7.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    6.4298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7525    5.1699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    7.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    7.2335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0232    5.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    8.6237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989    8.0372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    6.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7951    9.4274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587    8.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    8.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3785    8.9713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6384    8.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8983    9.1016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1582    8.4282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4181    9.2319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6780    8.5585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378    9.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecanyl)nonane

>  <INPUT>
DTXSID20895334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895334

>  <PREFERRED_NAME>
1-(Perfluorodecanyl)nonane

>  <CASRN>
125635-85-0

>  <INCHIKEY>
QXMBAJLLUZGNPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononadecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H19F21/c1-2-3-4-5-6-7-8-9-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C19H19F21

>  <AVERAGE_MASS>
646.327

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
646.115142035

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecanyl)pentane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -1.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    0.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.6834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.2506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    0.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -1.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    1.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287   -1.1063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    0.3607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679    1.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -1.0341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349    0.4329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3070    1.9720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3070   -0.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7741    0.5050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462    2.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462   -0.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3132    0.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3853    2.1163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3853   -0.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8524    0.6493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9245    2.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9245   -0.7455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3915    0.7215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4636    2.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4636   -0.6734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9307    0.7936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7123    2.1284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2514    2.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0330    3.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5722    3.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecanyl)pentane

>  <INPUT>
DTXSID20895273

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895273

>  <PREFERRED_NAME>
1-(Perfluorodecanyl)pentane

>  <CASRN>
250738-42-2

>  <INCHIKEY>
XOFRRGPGZOTKDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoropentadecane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H11F21/c1-2-3-4-5-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C15H11F21

>  <AVERAGE_MASS>
590.219

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
590.052541777

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecyl)decane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.6804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.9534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    0.7243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.6338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.0522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -3.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -0.6475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -2.7326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -4.0056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -1.3279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650   -3.4239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -2.0192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -4.1153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -5.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294   -2.7106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110   -4.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989   -6.0687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024   -3.3910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -5.4871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -6.7601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754   -4.0824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4570   -6.1785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449   -7.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1484   -4.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7300   -6.8698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179   -8.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214   -5.4651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030   -7.5612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2760   -6.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490   -7.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8220   -6.6284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0950   -7.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3680   -6.5077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6411   -7.1991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -6.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1871   -7.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4601   -6.2662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecyl)decane

>  <INPUT>
DTXSID60895353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895353

>  <PREFERRED_NAME>
1-(Perfluorodecyl)decane

>  <CASRN>
90499-29-9

>  <INCHIKEY>
IVEZGFUIXGVGNW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroicosane

>  <SMILES>
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H21F21/c1-2-3-4-5-6-7-8-9-10-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C20H21F21

>  <AVERAGE_MASS>
660.354

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
660.130792099

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecyl)ethane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    2.1228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    0.6513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.6777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    3.4617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    4.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    4.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    3.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    5.3553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    6.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    4.6678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    6.6942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    7.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    5.9946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    8.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    8.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    7.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    9.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   10.1558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510    8.6723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   10.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   11.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6350   10.0232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   12.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   12.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   11.3499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641   13.3884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   14.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   12.6888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   14.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2041   14.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecyl)ethane

>  <INPUT>
DTXSID60895252

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895252

>  <PREFERRED_NAME>
1-(Perfluorodecyl)ethane

>  <CASRN>
154478-87-2

>  <INCHIKEY>
HUPGRQWHZOWFPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorododecane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H2,1H3

>  <MOLECULAR_FORMULA>
C12H5F21

>  <AVERAGE_MASS>
548.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.005591584

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecyl)heptane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    1.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.3471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    2.9938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    2.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    1.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    3.7965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    1.9525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    4.5991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    2.7551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    5.4018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    4.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221    3.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    6.2045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078    5.6188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    4.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051    7.0072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661    6.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386    5.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    7.8099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3243    7.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    5.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216    8.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826    8.0268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2551    6.7686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    9.4152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8408    8.8295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0991    8.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573    8.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6156    8.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8738    9.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1321    8.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904    9.2091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecyl)heptane

>  <INPUT>
DTXSID00895296

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895296

>  <PREFERRED_NAME>
1-(Perfluorodecyl)heptane

>  <CASRN>
200817-54-5

>  <INCHIKEY>
YIQQEZHSYXXRHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoroheptadecane

>  <SMILES>
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H15F21/c1-2-3-4-5-6-7-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C17H15F21

>  <AVERAGE_MASS>
618.273

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
618.083841906

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecyl)hexane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    2.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.6496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    3.4525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.9728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    4.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    4.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    3.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    5.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    6.1230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    4.6554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    6.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    7.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328    5.9907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    8.0116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    8.7935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    7.3259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    9.3469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   10.1288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966    8.6492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   10.6821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   11.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785    9.9844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   12.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343   12.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   11.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   13.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   14.1346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1424   12.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890   14.6880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1288   14.7601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9107   16.0954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4505   16.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2324   17.5028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7722   17.5750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecyl)hexane

>  <INPUT>
DTXSID70895288

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895288

>  <PREFERRED_NAME>
1-(Perfluorodecyl)hexane

>  <CASRN>
116177-54-9

>  <INCHIKEY>
SPEXSSXGHMMEEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexadecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H13F21/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C16H13F21

>  <AVERAGE_MASS>
604.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
604.068191842

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorodecyl)octane
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.6799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.9520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -1.3598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -2.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -3.3228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -2.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -4.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -1.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -3.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -4.7045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -2.0287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -4.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -5.3954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -2.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -4.8032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931   -6.0753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -3.3995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -5.4941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651   -6.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -4.0904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -6.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372   -7.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1396   -4.7813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208   -6.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093   -8.1479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4007   -5.4721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929   -7.5667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2650   -6.7552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5370   -7.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8091   -6.6346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0812   -7.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3533   -6.5139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   -7.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8974   -6.3823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorodecyl)octane

>  <INPUT>
DTXSID80895310

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895310

>  <PREFERRED_NAME>
1-(Perfluorodecyl)octane

>  <CASRN>
93454-70-7

>  <INCHIKEY>
QHWFBGRTHMNLGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorooctadecane

>  <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H17F21/c1-2-3-4-5-6-7-8-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h2-8H2,1H3

>  <MOLECULAR_FORMULA>
C18H17F21

>  <AVERAGE_MASS>
632.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
632.09949197

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoroethoxy)perfluoropropane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.7946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.4156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.1516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    1.5770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.3667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    2.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.3716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.9364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    4.0097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    4.0097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    5.5011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    5.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    5.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    7.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    8.6307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    7.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    7.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoroethoxy)perfluoropropane

>  <INPUT>
DTXSID80892066

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80892066

>  <PREFERRED_NAME>
1-(Perfluoroethoxy)perfluoropropane

>  <CASRN>
66840-50-4

>  <INCHIKEY>
YBVRDNKKIWCSHJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-(pentafluoroethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C5F12O/c6-1(7,2(8,9)10)4(14,15)18-5(16,17)3(11,12)13

>  <MOLECULAR_FORMULA>
C5F12O

>  <AVERAGE_MASS>
304.035

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoroethyl)-2-(perfluorohexyl)ethene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.3631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    2.1968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    0.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    3.5600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    4.0894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    4.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    5.5202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    6.3538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    4.8780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    6.8833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    7.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    6.2412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963    8.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    9.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    7.5931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    9.6096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   10.4433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    8.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   10.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   11.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   10.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   12.3359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   13.6991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   13.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   11.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoroethyl)-2-(perfluorohexyl)ethene

>  <INPUT>
DTXSID20895415

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895415

>  <PREFERRED_NAME>
1-(Perfluoroethyl)-2-(perfluorohexyl)ethene

>  <CASRN>
86563-87-3

>  <INCHIKEY>
OEBKCCWRUFDDOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodec-3-ene

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

>  <INCHI_STRING>
InChI=1S/C10H2F18/c11-3(12,1-2-4(13,14)9(23,24)25)5(15,16)6(17,18)7(19,20)8(21,22)10(26,27)28/h1-2H

>  <MOLECULAR_FORMULA>
C10H2F18

>  <AVERAGE_MASS>
464.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.986906998

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoroethyl)-2-(perfluoropropyl)ethene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.7105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    2.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    2.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    2.0637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    3.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    4.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    4.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    5.5258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    4.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    6.3603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    6.8903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656    6.2475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    7.7361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    8.2548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    9.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    7.5895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    9.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoroethyl)-2-(perfluoropropyl)ethene

>  <INPUT>
DTXSID00895231

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895231

>  <PREFERRED_NAME>
1-(Perfluoroethyl)-2-(perfluoropropyl)ethene

>  <CASRN>
887111-61-7

>  <INCHIKEY>
YWSYXYXSEWRSMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,5,5,6,6,7,7,7-Dodecafluorohept-3-ene

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

>  <INCHI_STRING>
InChI=1S/C7H2F12/c8-3(9,5(12,13)7(17,18)19)1-2-4(10,11)6(14,15)16/h1-2H

>  <MOLECULAR_FORMULA>
C7H2F12

>  <AVERAGE_MASS>
314.074

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
313.99648802

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorofluorooctyl)propane-2,3-diol
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.6564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -2.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -0.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -3.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -2.7837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -3.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465   -3.4887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -4.6922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -2.1394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958   -4.1816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -5.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -2.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4451   -4.8745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7400   -6.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2352   -3.5252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7944   -5.5795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5845   -4.2302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1015   -6.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1437   -6.2724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4930   -5.4823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5659   -3.9263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423   -6.1752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1916   -5.3850   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorofluorooctyl)propane-2,3-diol

>  <INPUT>
DTXSID80881157

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881157

>  <PREFERRED_NAME>
1-(Perfluorofluorooctyl)propane-2,3-diol

>  <CASRN>
94159-84-9

>  <INCHIKEY>
CGRIOEGIXRPCJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecane-1,2-diol

>  <SMILES>
OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2

>  <MOLECULAR_FORMULA>
C11H7F17O2

>  <AVERAGE_MASS>
494.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
494.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoroheptyl)-2-iodopropane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    2.9949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.9374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    2.2888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.2678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    0.2313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -0.9740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    1.5827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -0.4748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238   -1.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812   -1.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9726    0.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5326   -1.8870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240   -0.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387   -3.0923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8840   -2.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779   -3.7984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6753   -1.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2353   -3.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoroheptyl)-2-iodopropane

>  <INPUT>
DTXSID70880235

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880235

>  <PREFERRED_NAME>
1-(Perfluoroheptyl)-2-iodopropane

>  <CASRN>
25291-12-7

>  <INCHIKEY>
NUNKCHDMLFIONG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iododecane

>  <SMILES>
CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H6F15I/c1-3(26)2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C10H6F15I

>  <AVERAGE_MASS>
538.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.92747

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)-2-iodopropane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -2.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -1.2382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -2.4765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.1363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -0.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.6358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.9770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -0.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    1.8176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    0.0568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    2.6696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    2.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    0.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    3.5102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    2.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    4.3509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    1.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    3.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)-2-iodopropane

>  <INPUT>
DTXSID70880412

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880412

>  <PREFERRED_NAME>
1-(Perfluorohexyl)-2-iodopropane

>  <CASRN>
38550-34-4

>  <INCHIKEY>
REPFTMOJFHVIBT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodononane

>  <SMILES>
CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H6F13I/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C9H6F13I

>  <AVERAGE_MASS>
488.031

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.93066

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)dec-1-ene
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -1.3085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.9628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -0.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -3.1869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -2.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839   -1.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537   -3.2713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346   -1.9206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -4.4955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045   -3.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854   -2.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -5.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4552   -4.5799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8060   -3.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1567   -4.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5075   -3.6723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8582   -4.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2090   -3.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5597   -4.2000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9105   -3.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2612   -4.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6120   -3.2924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)dec-1-ene

>  <INPUT>
DTXSID10379855

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379855

>  <PREFERRED_NAME>
1-(Perfluorohexyl)dec-1-ene

>  <CASRN>
120464-27-9

>  <INCHIKEY>
UFXJXRIUXCGTRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadec-7-ene

>  <SMILES>
CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H19F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9-10H,2-8H2,1H3

>  <MOLECULAR_FORMULA>
C16H19F13

>  <AVERAGE_MASS>
458.307

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
458.127916731

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)ethane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.5518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -1.9883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -2.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307   -1.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -3.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5917   -1.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -4.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.9766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9527   -2.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960   -5.2100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5268   -4.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8878   -3.8596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)ethane

>  <INPUT>
DTXSID30379857

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379857

>  <PREFERRED_NAME>
1-(Perfluorohexyl)ethane

>  <CASRN>
80793-17-5

>  <INCHIKEY>
SKRWRXWNQFQGRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctane

>  <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F13

>  <AVERAGE_MASS>
348.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)hexadecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.8717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    0.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -2.5236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -1.9558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.6099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -3.1755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836   -2.6077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -1.2618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296   -3.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.9137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -4.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0755   -3.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536   -2.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -5.1313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4214   -4.5635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7673   -3.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1132   -4.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4591   -3.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8050   -4.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1509   -3.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4968   -4.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8428   -3.4068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1887   -4.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5346   -3.2807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8805   -3.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2264   -3.1545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5723   -3.8064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9182   -3.0283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2641   -3.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6100   -2.9021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)hexadecane

>  <INPUT>
DTXSID40674305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40674305

>  <PREFERRED_NAME>
1-(Perfluorohexyl)hexadecane

>  <CASRN>
133310-71-1

>  <INCHIKEY>
ZKYMFADZZFTYJH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorodocosane

>  <SMILES>
CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H33F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C22H33F13

>  <AVERAGE_MASS>
544.485

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
544.237467182

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)hexane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    1.3315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.6478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    2.6630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    3.4427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    3.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    4.7622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    5.3259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    6.0937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    4.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    6.6574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    7.4371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    5.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    7.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    8.7686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    7.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    9.3204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933    9.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   10.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3084   10.7958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0761   12.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6115   12.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)hexane

>  <INPUT>
DTXSID10895207

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895207

>  <PREFERRED_NAME>
1-(Perfluorohexyl)hexane

>  <CASRN>
69125-80-0

>  <INCHIKEY>
UXOMJEKWJPXIKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorododecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F13/c1-2-3-4-5-6-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C12H13F13

>  <AVERAGE_MASS>
404.215

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.080966538

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)oct-1-ene
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.9580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -2.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -2.7389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -4.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -2.0130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -4.1029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -5.3789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -2.6949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -4.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -3.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -4.6639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597   -3.8499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357   -4.5319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117   -3.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5876   -4.3999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8636   -3.5859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)oct-1-ene

>  <INPUT>
DTXSID70895389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895389

>  <PREFERRED_NAME>
1-(Perfluorohexyl)oct-1-ene

>  <CASRN>
120464-26-8

>  <INCHIKEY>
JNMMIYWYYKPWFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradec-7-ene

>  <SMILES>
CCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C14H15F13

>  <AVERAGE_MASS>
430.253

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
430.096616602

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)octane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.6553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.6976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -2.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.9659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -0.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -3.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -2.6212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -1.2683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -3.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -3.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465   -1.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -4.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -3.9318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8993   -2.5789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -5.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4701   -4.5871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229   -3.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1758   -4.4602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5287   -3.6781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8815   -4.3334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2344   -3.5513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5873   -4.2066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9401   -3.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorohexyl)octane

>  <INPUT>
DTXSID20440585

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20440585

>  <PREFERRED_NAME>
1-(Perfluorohexyl)octane

>  <CASRN>
133331-77-8

>  <INCHIKEY>
WRYIIOKOQSICTB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradecane

>  <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3

>  <MOLECULAR_FORMULA>
C14H17F13

>  <AVERAGE_MASS>
432.269

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.112266666

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorohexyl)sulfonylaminopyridinium
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -1.3767   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.5191   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.2492   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    0.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.9020   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    1.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.7833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    0.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    2.3736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -0.5934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    1.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    1.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.5248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -0.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    2.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764    1.5666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    3.2755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    0.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271    3.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955    1.9582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871    0.5815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    3.4773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145    2.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062    0.9732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653    3.8689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6336    2.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  1   6   1
M  END
>  <Molecule Name>
1-(Perfluorohexyl)sulfonylaminopyridinium

>  <INPUT>
DTXSID50897068

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897068

>  <PREFERRED_NAME>
1-(Perfluorohexyl)sulfonylaminopyridinium

>  <CASRN>
254889-10-6

>  <INCHIKEY>
MIWIUSUEFHOJJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonyl)amino]pyridin-1-ium

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N[N+]1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H6F13N2O2S/c12-6(13,8(16,17)10(20,21)22)7(14,15)9(18,19)11(23,24)29(27,28)25-26-4-2-1-3-5-26/h1-5,25H/q+1

>  <MOLECULAR_FORMULA>
C11H6F13N2O2S

>  <AVERAGE_MASS>
477.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
476.993691154

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorononyl)-2-iodoethane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.5138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -2.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -1.0151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.5890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -2.4689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    0.6642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -2.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.8648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    0.7394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -0.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    0.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -2.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -0.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    0.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -2.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447   -0.6392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.9650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695   -2.0930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7985   -0.5640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7233    1.0402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7233   -2.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2523   -0.4888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061   -0.4136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771    1.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorononyl)-2-iodoethane

>  <INPUT>
DTXSID9070323

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070323

>  <PREFERRED_NAME>
1-(Perfluorononyl)-2-iodoethane

>  <CASRN>
65510-56-7

>  <INCHIKEY>
UXFIGGWFHDAMOO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoro-11-iodoundecane

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

>  <INCHI_STRING>
InChI=1S/C11H4F19I/c12-3(13,1-2-31)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F19I

>  <AVERAGE_MASS>
624.027

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.90543

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl) (2Z)-2-butenedioate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.6817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.1506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.7570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -1.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.2259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -1.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    0.3012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    1.9076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -1.1546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    1.9829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -1.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -1.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908    0.5271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155    2.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155   -0.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6466    0.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713    2.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   -0.8534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024    0.6777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8178   -0.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0020   -1.8072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736   -0.4895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0015   -1.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1858   -2.9744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -2.8991   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9137   -4.2169   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl) (2Z)-2-butenedioate

>  <INPUT>
DTXSID50897023

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897023

>  <PREFERRED_NAME>
1-(Perfluorooctyl) (2Z)-2-butenedioate

>  <CASRN>
229957-05-5

>  <INCHIKEY>
BUEDFFYOKTZGSS-UPHRSURJSA-N

>  <IUPAC_NAME>
(2Z)-4-[(Heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid

>  <SMILES>
OC(=O)\C=C/C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)/b2-1-

>  <MOLECULAR_FORMULA>
C12H3F17O4

>  <AVERAGE_MASS>
534.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
533.975987348

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)-1-hexadecene
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.7271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.3661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -2.6441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -2.0492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -3.3271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -2.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -4.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -1.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -3.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -4.6933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -2.0051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -4.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509   -2.6882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -4.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306   -6.0594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -3.3712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238   -5.4645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -6.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179   -4.0543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018   -6.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798   -5.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577   -6.0263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357   -5.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6137   -5.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8917   -5.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697   -5.7729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4476   -4.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7256   -5.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036   -4.8255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2816   -5.5195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5595   -4.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8375   -5.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1155   -4.5721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3935   -5.2661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6715   -4.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)-1-hexadecene

>  <INPUT>
DTXSID20895551

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895551

>  <PREFERRED_NAME>
1-(Perfluorooctyl)-1-hexadecene

>  <CASRN>
1244062-16-5

>  <INCHIKEY>
RCYQBTCBMWWCTR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotetracos-9-ene

>  <SMILES>
CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h15-16H,2-14H2,1H3

>  <MOLECULAR_FORMULA>
C24H31F17

>  <AVERAGE_MASS>
642.485

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
642.215429769

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)-2-iodoethane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.1660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -1.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.5141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -2.5452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.0156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    0.5893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -2.4700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.9404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    0.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -2.3948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -0.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.7397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -2.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -0.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660    0.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -2.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956   -0.7147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    0.8902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204   -2.1691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   -0.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748    0.9654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748   -2.0939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -0.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589   -0.4890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292    1.0407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292   -2.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)-2-iodoethane

>  <INPUT>
DTXSID6062123

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6062123

>  <PREFERRED_NAME>
1-(Perfluorooctyl)-2-iodoethane

>  <CASRN>
2043-53-0

>  <INCHIKEY>
XVKJSLBVVRCOIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4F17I

>  <AVERAGE_MASS>
574.019

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
76

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.90862

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)butane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    1.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    2.1183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    2.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    3.4542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    1.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.0079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    4.7902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    3.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    5.3438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    6.1262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    4.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    6.6798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    7.4621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355    5.9817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    8.0158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    8.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178    7.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    9.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   10.1341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465   10.6877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   11.4700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5825    9.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   12.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5694   12.0959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3517   13.4318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8923   13.5040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)butane

>  <INPUT>
DTXSID40895230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895230

>  <PREFERRED_NAME>
1-(Perfluorooctyl)butane

>  <CASRN>
182130-12-7

>  <INCHIKEY>
QMHWVMOTZAJPCO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorododecane

>  <SMILES>
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F17/c1-2-3-4-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F17

>  <AVERAGE_MASS>
476.177

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
476.043279061

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)docosane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.6842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -1.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -2.6483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -2.0525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -3.3325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.7477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -4.0277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -1.3352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -3.4318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -4.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -2.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -4.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -5.3960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -2.7035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602   -4.8112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -6.0912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444   -3.3987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -5.4953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -6.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244   -4.0829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5203   -6.1795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -5.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   -6.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3604   -5.2305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6404   -5.9146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205   -5.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2005   -5.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4805   -4.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7606   -5.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0406   -4.8332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3206   -5.5174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6007   -4.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807   -5.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1607   -4.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4407   -5.2525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7208   -4.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0008   -5.1201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2808   -4.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5609   -4.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8409   -4.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1209   -4.8553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4010   -4.0387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)docosane

>  <INPUT>
DTXSID30881384

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881384

>  <PREFERRED_NAME>
1-(Perfluorooctyl)docosane

>  <CASRN>
137338-40-0

>  <INCHIKEY>
HUBKJPDTNKYKGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H45F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h2-22H2,1H3

>  <MOLECULAR_FORMULA>
C30H45F17

>  <AVERAGE_MASS>
728.663

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
728.32498022

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)eicosane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.6836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -2.0617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -3.3407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.6505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -2.7453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -4.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -1.3341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.4289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -4.7078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -2.0176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -4.1235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -5.4024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -2.7122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526   -4.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -6.0860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472   -3.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315   -5.5016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -6.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -4.0904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104   -6.1852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894   -5.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0683   -6.0639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3473   -5.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6262   -5.9316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9051   -5.1158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1841   -5.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4630   -4.9834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7420   -5.6670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0209   -4.8511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2998   -5.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5788   -4.7299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8577   -5.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1366   -4.6086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4156   -5.3032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6945   -4.4873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9735   -5.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2524   -4.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5313   -5.0386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8103   -4.2227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)eicosane

>  <INPUT>
DTXSID00881376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881376

>  <PREFERRED_NAME>
1-(Perfluorooctyl)eicosane

>  <CASRN>
137338-39-7

>  <INCHIKEY>
ZHXXMSNJEJNVHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H41F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-20H2,1H3

>  <MOLECULAR_FORMULA>
C28H41F17

>  <AVERAGE_MASS>
700.609

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
700.293680091

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)heptane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.4558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.9954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    2.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.1504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    3.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    3.2125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    4.6016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947    4.0156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    2.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    5.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    4.8187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    3.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    6.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    5.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855    4.3629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    7.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    6.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    5.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    7.8141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    7.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894    6.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8484    7.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1073    6.6746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3662    7.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6252    6.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8841    7.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)heptane

>  <INPUT>
DTXSID60895257

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895257

>  <PREFERRED_NAME>
1-(Perfluorooctyl)heptane

>  <CASRN>
182130-15-0

>  <INCHIKEY>
UKTBRZQVLVYOAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoropentadecane

>  <SMILES>
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H15F17/c1-2-3-4-5-6-7-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C15H15F17

>  <AVERAGE_MASS>
518.258

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
518.090229254

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)hexane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    1.3338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    2.1149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    2.6676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    3.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    1.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    4.0015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    4.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    3.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    5.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    6.1163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    4.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    6.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    7.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    5.9721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    8.0029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    8.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082    7.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    9.3367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   10.1178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772    8.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245   10.6706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   11.4516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    9.9856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056   12.0044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   12.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3247   13.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8628   13.4824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6439   14.8162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1820   14.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)hexane

>  <INPUT>
DTXSID80895254

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895254

>  <PREFERRED_NAME>
1-(Perfluorooctyl)hexane

>  <CASRN>
182130-14-9

>  <INCHIKEY>
DRBIBGYUOWJFGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotetradecane

>  <SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H13F17/c1-2-3-4-5-6-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C14H13F17

>  <AVERAGE_MASS>
504.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.07457919

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)nonane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.8047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.4567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    2.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    0.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    3.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.1527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    3.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459    3.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    4.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    4.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    2.7622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    5.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    4.8284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    3.5670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    6.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    5.6332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    4.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    7.0252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    6.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    5.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    7.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    7.2427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149    6.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8763    7.3732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1378    6.6989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993    7.5037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6608    6.8294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9223    7.6342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1838    6.9599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4452    7.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)nonane

>  <INPUT>
DTXSID70895263

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895263

>  <PREFERRED_NAME>
1-(Perfluorooctyl)nonane

>  <CASRN>
931415-52-0

>  <INCHIKEY>
SHQQMHMRNKRZAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptadecane

>  <SMILES>
CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H19F17/c1-2-3-4-5-6-7-8-9-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C17H19F17

>  <AVERAGE_MASS>
546.312

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
546.121529383

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)octadecane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.9612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -3.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -4.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -1.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.7157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -2.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -4.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -5.3988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -4.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -6.0929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -3.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -5.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -6.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188   -4.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -6.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7808   -5.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0589   -6.0599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -5.2446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6151   -5.9387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8932   -5.1234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1713   -5.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4493   -4.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7274   -5.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0055   -4.8699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836   -5.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5617   -4.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8398   -5.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1179   -4.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3959   -5.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6740   -4.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9521   -5.1564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2302   -4.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)octadecane

>  <INPUT>
DTXSID60881377

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881377

>  <PREFERRED_NAME>
1-(Perfluorooctyl)octadecane

>  <CASRN>
133310-73-3

>  <INCHIKEY>
QYCYRXLTCUNSSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohexacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H37F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C26H37F17

>  <AVERAGE_MASS>
672.555

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
672.262379962

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)pentane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.6097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    0.2162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -1.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226    1.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -1.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881    0.3604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602   -1.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2257    0.4325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978    1.9701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978   -0.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7634    0.5045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354    2.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -0.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3010    0.5766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3731    2.1142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3731   -0.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8386    0.6487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6194    1.9821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1571    2.0542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9379    3.3876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4755    3.4597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)pentane

>  <INPUT>
DTXSID50895246

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895246

>  <PREFERRED_NAME>
1-(Perfluorooctyl)pentane

>  <CASRN>
1835250-47-9

>  <INCHIKEY>
PQJWUGAPAMCURJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorotridecane

>  <SMILES>
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F17/c1-2-3-4-5-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C13H11F17

>  <AVERAGE_MASS>
490.204

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
490.058929125

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)propane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.3242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    1.6853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    1.7575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -1.1797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.2889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    1.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -1.1075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042    0.3611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    1.9020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -1.0353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2450    0.4334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173    1.9742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173   -0.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7859    0.5056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8581    2.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8581   -0.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3267    0.5778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3989    2.1187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3989   -0.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8675    0.6500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6500    1.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1908    2.0585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)propane

>  <INPUT>
DTXSID30895229

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895229

>  <PREFERRED_NAME>
1-(Perfluorooctyl)propane

>  <CASRN>
1835250-28-6

>  <INCHIKEY>
DTLGDSAWSCMUJZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroundecane

>  <SMILES>
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F17/c1-2-3-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C11H7F17

>  <AVERAGE_MASS>
462.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.027628996

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)propene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.9794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -3.2139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -3.8737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110   -3.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -1.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732   -3.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607   -2.5967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -5.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -4.6187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229   -3.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8649   -5.8532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -5.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6851   -3.9163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377   -6.5130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2598   -5.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6219   -5.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9841   -5.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)propene

>  <INPUT>
DTXSID60709981

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60709981

>  <PREFERRED_NAME>
1-(Perfluorooctyl)propene

>  <CASRN>
67103-04-2

>  <INCHIKEY>
QPPMZWQUDCDFTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundec-2-ene

>  <SMILES>
CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F17/c1-2-3-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C11H5F17

>  <AVERAGE_MASS>
460.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.011978932

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluorooctyl)tetracosane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.6845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -1.9653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.3691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.6498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -2.0536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -3.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -0.6404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.7381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -4.0189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.3249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -4.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -2.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -4.1072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -5.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -2.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   -4.7917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -6.0725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497   -3.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -5.4873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289   -6.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -4.0741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267   -6.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074   -5.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   -6.0394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689   -5.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6497   -5.9069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9304   -5.0899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2112   -5.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919   -4.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7726   -5.6419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0534   -4.8249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3341   -5.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6149   -4.6924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8956   -5.3769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1764   -4.5599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4571   -5.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7378   -4.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0186   -5.1119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2993   -4.2949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5801   -4.9905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8608   -4.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1416   -4.8580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4223   -4.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7031   -4.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9838   -3.9085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluorooctyl)tetracosane

>  <INPUT>
DTXSID90881385

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881385

>  <PREFERRED_NAME>
1-(Perfluorooctyl)tetracosane

>  <CASRN>
137338-41-1

>  <INCHIKEY>
MPOGCORGEBKYLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorodotriacontane

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C32H49F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49/h2-24H2,1H3

>  <MOLECULAR_FORMULA>
C32H49F17

>  <AVERAGE_MASS>
756.717

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
756.356280349

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoropropanyl)-1-fluoro-3-(perfluoroethyl)prop-1-ene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.3437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.4163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.6873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.9974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    3.4742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    4.0310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    0.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    3.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    4.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    5.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -1.1137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    1.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    6.7184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    4.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    6.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7715    0.4358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -1.0410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.9126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoropropanyl)-1-fluoro-3-(perfluoroethyl)prop-1-ene

>  <INPUT>
DTXSID50895307

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895307

>  <PREFERRED_NAME>
1-(Perfluoropropanyl)-1-fluoro-3-(perfluoroethyl)prop-1-ene

>  <CASRN>
343627-68-9

>  <INCHIKEY>
IGVITSLVCFQODG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,7,7,8,8,8-Tridecafluorooct-4-ene

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

>  <INCHI_STRING>
InChI=1S/C8H3F13/c9-3(1-2-4(10,11)7(16,17)18)5(12,13)6(14,15)8(19,20)21/h1H,2H2

>  <MOLECULAR_FORMULA>
C8H3F13

>  <AVERAGE_MASS>
346.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.002716216

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoropropanyl)-2-(perfluorobutanyl)ethene
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    1.3635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    0.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    3.5609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    2.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    4.0905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    4.9244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    3.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    5.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    5.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    6.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    7.7191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    6.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    8.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    9.0938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    7.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    9.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   10.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    8.9473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   10.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   12.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   11.8096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   10.3221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoropropanyl)-2-(perfluorobutanyl)ethene

>  <INPUT>
DTXSID30895340

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895340

>  <PREFERRED_NAME>
1-(Perfluoropropanyl)-2-(perfluorobutanyl)ethene

>  <CASRN>
935477-07-9

>  <INCHIKEY>
KIUZUQZPXYDQBR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,9-Hexadecafluoronon-4-ene

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

>  <INCHI_STRING>
InChI=1S/C9H2F16/c10-3(11,5(14,15)7(18,19)9(23,24)25)1-2-4(12,13)6(16,17)8(20,21)22/h1-2H

>  <MOLECULAR_FORMULA>
C9H2F16

>  <AVERAGE_MASS>
414.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.990100672

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Perfluoropropanyl)-2-(perfluoropentanyl)ethene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    2.1965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.7209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    2.7259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    3.5594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    2.0388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    4.0888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    4.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    3.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    5.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    5.5194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    6.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    7.7158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    6.2402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    8.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    9.0900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    9.6082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   10.4417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    8.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   10.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   11.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186   10.2953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   12.3341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   13.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   13.1676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   11.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Perfluoropropanyl)-2-(perfluoropentanyl)ethene

>  <INPUT>
DTXSID60895419

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895419

>  <PREFERRED_NAME>
1-(Perfluoropropanyl)-2-(perfluoropentanyl)ethene

>  <CASRN>
935477-16-0

>  <INCHIKEY>
KQWUAJHKKHLDSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodec-4-ene

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

>  <INCHI_STRING>
InChI=1S/C10H2F18/c11-3(12,1-2-4(13,14)6(17,18)9(23,24)25)5(15,16)7(19,20)8(21,22)10(26,27)28/h1-2H

>  <MOLECULAR_FORMULA>
C10H2F18

>  <AVERAGE_MASS>
464.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.986906998

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Tetradec-1-en-1-yl)perfluorohexane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.6835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -1.3671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -2.6460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -2.0506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -3.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -2.7342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -4.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -1.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945   -3.4177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -4.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780   -2.0065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -4.1123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -5.3912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -2.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523   -4.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2312   -3.9800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5101   -4.6636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7890   -3.8477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0679   -4.5313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468   -3.7154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6257   -4.3990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9046   -3.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1835   -4.2667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4624   -3.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7413   -4.1344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0202   -3.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2991   -4.0021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5780   -3.1862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Tetradec-1-en-1-yl)perfluorohexane

>  <INPUT>
DTXSID50895504

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895504

>  <PREFERRED_NAME>
1-(Tetradec-1-en-1-yl)perfluorohexane

>  <CASRN>
160460-04-8

>  <INCHIKEY>
FIUWPWXECNIWRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicos-7-ene

>  <SMILES>
CCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H27F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3

>  <MOLECULAR_FORMULA>
C20H27F13

>  <AVERAGE_MASS>
514.415

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
514.190516988

>  <MOL_FILE>
MOL_FILE

$$$$
1-(Trifluoromethyl)perfluorodecalin
Actelion Java MolfileCreator 1.0

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.7934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.8678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    2.3803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    3.1738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    2.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    3.1738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.7067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    4.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    4.2400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.4671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.5455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.1860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    4.0540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    3.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.2521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.5207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.9918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    4.2152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.5663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    4.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    0.2851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    1.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    3.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    2.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    5.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    5.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    6.4467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 11 14  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-(Trifluoromethyl)perfluorodecalin

>  <INPUT>
DTXSID30897561

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897561

>  <PREFERRED_NAME>
1-(Trifluoromethyl)perfluorodecalin

>  <CASRN>
306-92-3

>  <INCHIKEY>
LWRNQOBXRHWPGE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-(trifluoromethyl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31

>  <MOLECULAR_FORMULA>
C11F20

>  <AVERAGE_MASS>
512.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
1-(heptafluoropropyl)-2-iodocyclohexane
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.7184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.1551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.6721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -0.6317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -2.8735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.7464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.7464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    3.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    4.8428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    6.4281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    4.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    4.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Molecule Name>
1-(heptafluoropropyl)-2-iodocyclohexane

>  <INPUT>
DTXSID40379287

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379287

>  <PREFERRED_NAME>
1-(heptafluoropropyl)-2-iodocyclohexane

>  <CASRN>
2728-75-8

>  <INCHIKEY>
OPDPCHBOZHWKOZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Heptafluoropropyl)-2-iodocyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1CCCCC1I

>  <INCHI_STRING>
InChI=1S/C9H10F7I/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C9H10F7I

>  <AVERAGE_MASS>
378.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.97154

>  <MOL_FILE>
MOL_FILE

$$$$
1-Acetyl-3,5-bis(perfluorohexyl)pyrazole
Actelion Java MolfileCreator 1.0

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -1.1731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -2.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -2.3462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -1.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -3.5192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -4.3572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -2.5377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -4.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -5.5302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -3.7108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -5.8654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -6.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -4.8838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -7.0385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -7.8764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   -6.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -8.2116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -9.6001   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258   -8.1397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998  -10.4380   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   -9.5283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280  -11.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093   -9.9233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849  -12.6046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275  -12.6046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -8.3911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707  -11.3118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -10.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   -8.7861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592  -11.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864  -10.7133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2814   -9.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3477  -12.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2750  -11.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700   -9.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7363  -12.4969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6635  -11.5034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0585   -9.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1248  -12.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0520  -11.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4406  -12.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4471  -10.3662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5134  -13.2869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
1-Acetyl-3,5-bis(perfluorohexyl)pyrazole

>  <INPUT>
DTXSID60370978

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60370978

>  <PREFERRED_NAME>
1-Acetyl-3,5-bis(perfluorohexyl)pyrazole

>  <CASRN>
231953-34-7

>  <INCHIKEY>
IQHPIVLECIKIGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[3,5-Bis(tridecafluorohexyl)-1H-pyrazol-1-yl]ethan-1-one

>  <SMILES>
CC(=O)N1N=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3

>  <MOLECULAR_FORMULA>
C17H4F26N2O

>  <AVERAGE_MASS>
746.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
745.990844995

>  <MOL_FILE>
MOL_FILE

$$$$
1-Amino-3,3,4,4,5,5,5-heptafluoro-2-pentanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.8112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.6223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    3.0075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    0.3869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    2.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.8187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    3.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    4.8295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    2.5208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    3.3320   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
1-Amino-3,3,4,4,5,5,5-heptafluoro-2-pentanol

>  <INPUT>
DTXSID50296259

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50296259

>  <PREFERRED_NAME>
1-Amino-3,3,4,4,5,5,5-heptafluoro-2-pentanol

>  <CASRN>
336-53-8

>  <INCHIKEY>
ZEEMDIXYCUOCAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Amino-3,3,4,4,5,5,5-heptafluoropentan-2-ol

>  <SMILES>
NCC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5H6F7NO/c6-3(7,2(14)1-13)4(8,9)5(10,11)12/h2,14H,1,13H2

>  <MOLECULAR_FORMULA>
C5H6F7NO

>  <AVERAGE_MASS>
229.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
229.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
1-Amino-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -7.2760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -7.9911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -7.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -9.4463   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-Amino-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <INPUT>
DTXSID60895479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895479

>  <PREFERRED_NAME>
1-Amino-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <CASRN>
135462-71-4

>  <INCHIKEY>
SNWTZZYGEHPHCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Amino-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <SMILES>
NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H6F9NO/c7-3(8,2(17)1-16)4(9,10)5(11,12)6(13,14)15/h2,17H,1,16H2

>  <MOLECULAR_FORMULA>
C6H6F9NO

>  <AVERAGE_MASS>
279.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.030567284

>  <MOL_FILE>
MOL_FILE

$$$$
1-Amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.6617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.7936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    3.1745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    3.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    4.7618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    3.2489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    6.3491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    5.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    4.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    4.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.8105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.3233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    4.9106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    1.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    3.3977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    4.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.9593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    3.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    5.0594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    2.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    3.5465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    5.1338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    2.1081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    3.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    5.2082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    2.1825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    3.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    2.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    1.2401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0781    2.5421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7849    1.3145   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-Amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

>  <INPUT>
DTXSID90896358

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896358

>  <PREFERRED_NAME>
1-Amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

>  <CASRN>
54735-87-4

>  <INCHIKEY>
HLPPIVCJSJCNKU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

>  <SMILES>
NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H8F19NO/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2,32H2

>  <MOLECULAR_FORMULA>
C12H8F19NO

>  <AVERAGE_MASS>
543.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
543.030248979

>  <MOL_FILE>
MOL_FILE

$$$$
1-Amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    3.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    3.2439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    4.7544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    3.2439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    6.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    5.6954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    4.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    3.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    4.9030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.8820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    3.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    4.9773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.9562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    3.4668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    5.0516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    2.0305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    3.5411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    2.3153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.0896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.3896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    1.1638   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1-Amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol

>  <INPUT>
DTXSID00896349

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896349

>  <PREFERRED_NAME>
1-Amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol

>  <CASRN>
58935-89-0

>  <INCHIKEY>
JPAVGZWMFGAFCC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol

>  <SMILES>
NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H8F15NO/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2,26H2

>  <MOLECULAR_FORMULA>
C10H8F15NO

>  <AVERAGE_MASS>
443.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.036636327

>  <MOL_FILE>
MOL_FILE

$$$$
1-Aziridinepropionic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.6920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.9172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -1.3273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.0454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -2.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.0193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -0.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -3.2559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -2.6773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -4.1067   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -4.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042   -3.9479   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996   -6.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3723   -6.8861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4403   -8.3155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2798   -9.5521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7823   -9.5521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Aziridinepropionic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

>  <INPUT>
DTXSID60178870

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60178870

>  <PREFERRED_NAME>
1-Aziridinepropionic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

>  <CASRN>
24160-20-1

>  <INCHIKEY>
KFTQFKUTBYCXES-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 3-(aziridin-1-yl)propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)CCN1CC1

>  <INCHI_STRING>
InChI=1S/C9H10F7NO2/c10-7(11,8(12,13)9(14,15)16)5-19-6(18)1-2-17-3-4-17/h1-5H2

>  <MOLECULAR_FORMULA>
C9H10F7NO2

>  <AVERAGE_MASS>
297.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.059975707

>  <MOL_FILE>
MOL_FILE

$$$$
1-Benzoyl-3,5-bis(perfluorohexyl)pyrazole
Actelion Java MolfileCreator 1.0

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.1788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.7864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.4618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.9479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    2.0173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -0.7170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    2.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.9236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -0.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    2.4791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774    1.1545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083   -0.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6924    2.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3329    1.3854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5638   -0.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2479    2.9408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884    1.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9457    0.5955   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6783    2.9773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796    1.3003   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2095    2.7343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7407    0.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3761    3.7915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1018    1.3975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8136   -0.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5427    4.8488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4334    2.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4647    4.9581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5984   -1.5069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1747   -1.5069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6313    6.0154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4439    4.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5533    6.1247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2476   -2.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7199    7.1820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5325    5.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6419    7.2914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0324   -3.6214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8085    8.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6211    6.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7304    8.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8971    9.5152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7097    7.5466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8190    9.6246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9076   10.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9856   10.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7982    8.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 23 24  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
>  <Molecule Name>
1-Benzoyl-3,5-bis(perfluorohexyl)pyrazole

>  <INPUT>
DTXSID80371063

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80371063

>  <PREFERRED_NAME>
1-Benzoyl-3,5-bis(perfluorohexyl)pyrazole

>  <CASRN>
230295-10-0

>  <INCHIKEY>
IPYGQAQYTYRSSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
[3,5-Bis(tridecafluorohexyl)-1H-pyrazol-1-yl](phenyl)methanone

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NN(C(=O)C2=CC=CC=C2)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H

>  <MOLECULAR_FORMULA>
C22H6F26N2O

>  <AVERAGE_MASS>
808.261

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
808.006495059

>  <MOL_FILE>
MOL_FILE

$$$$
1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.4012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    1.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.1529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.2293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    0.3057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    1.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.2483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.0636   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -2.0636   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -3.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -3.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.4904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -2.4330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880   -1.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -3.8724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -2.8024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364   -4.8150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -4.2418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole

>  <INPUT>
DTXSID40896085

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896085

>  <PREFERRED_NAME>
1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole

>  <CASRN>
1069085-51-3

>  <INCHIKEY>
QTZAKXBSUHSCJY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NCCN1CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H11F7N2/c14-11(15,12(16,17)13(18,19)20)10-21-6-7-22(10)8-9-4-2-1-3-5-9/h1-5H,6-8H2

>  <MOLECULAR_FORMULA>
C13H11F7N2

>  <AVERAGE_MASS>
328.234

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
328.081045503

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    3.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    3.1629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    4.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    4.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    4.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    6.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    6.2534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    6.2534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    7.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    7.7986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    7.7986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    9.2714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    9.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    9.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   10.8166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   10.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   10.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   12.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   12.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   12.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   13.9071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   13.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   13.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   15.4523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   15.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   15.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   16.9975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   17.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   17.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   18.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   20.0880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   18.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   18.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane

>  <INPUT>
DTXSID60895333

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895333

>  <PREFERRED_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane

>  <CASRN>
67193-90-2

>  <INCHIKEY>
XLDCRDVOTVYYPR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12BrF25/c13-11(34,35)9(30,31)7(26,27)5(22,23)3(18,19)1(14,15)2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38

>  <MOLECULAR_FORMULA>
C12BrF25

>  <AVERAGE_MASS>
698.996

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
697.878417

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,13,14,14,14-octadecafluoro-4,7,10-tris(trifluoromethyl)-3,6,9,12-tetraoxatetradecane
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -1.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -2.1503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -3.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -5.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -3.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -3.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -3.4504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -2.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -4.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -1.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -4.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -3.4504   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -4.6881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -5.9257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -5.4006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885   -3.8755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -6.1132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -5.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -6.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -2.4878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262   -3.0629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -5.1131   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513   -5.0381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014   -4.9631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763   -3.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763   -6.4883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -1.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0264   -3.3629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -6.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0264   -6.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -7.9384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389   -8.6510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4515   -7.2634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9263   -9.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9765   -9.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142  -10.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6891   -7.9759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764  -10.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,13,14,14,14-octadecafluoro-4,7,10-tris(trifluoromethyl)-3,6,9,12-tetraoxatetradecane

>  <INPUT>
DTXSID50896490

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896490

>  <PREFERRED_NAME>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,13,14,14,14-octadecafluoro-4,7,10-tris(trifluoromethyl)-3,6,9,12-tetraoxatetradecane

>  <CASRN>
1482416-51-2

>  <INCHIKEY>
IWTUOKVDRWNISV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,13,14,14,14-octadecafluoro-4,7,10-tris(trifluoromethyl)-3,6,9,12-tetraoxatetradecane

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

>  <INCHI_STRING>
InChI=1/C13BrF27O4/c14-4(18,19)12(38,39)44-2(16,6(23,24)25)10(34,35)42-1(15,5(20,21)22)9(32,33)43-3(17,7(26,27)28)11(36,37)45-13(40,41)8(29,30)31

>  <MOLECULAR_FORMULA>
C13BrF27O4

>  <AVERAGE_MASS>
813.0

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
811.854882

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,14,14,16,16,17,17,17-henicosafluoro-4,7,10,13-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaheptadecane
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -0.4240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.9454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -1.6586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -3.7038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -4.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -6.1729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -4.1278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -5.6616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -2.6687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -5.3623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -4.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -6.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -6.3725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -7.8190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -9.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -7.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -7.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -7.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -6.7965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -9.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -6.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -9.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -7.6694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452   -8.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560  -10.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -9.6148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798   -8.0934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767  -10.3256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -9.3779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842  -10.8494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692   -6.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -7.2828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -9.3280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -9.2532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837   -9.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -7.6569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623  -10.6997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875   -6.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -7.5821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146   -6.3600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089  -10.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661  -10.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875  -12.1463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221  -12.8572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5329  -11.4729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115  -14.0917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0567  -13.5680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2913  -14.2788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7675  -12.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586  -14.8026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,14,14,16,16,17,17,17-henicosafluoro-4,7,10,13-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaheptadecane

>  <INPUT>
DTXSID10896491

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896491

>  <PREFERRED_NAME>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,14,14,16,16,17,17,17-henicosafluoro-4,7,10,13-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaheptadecane

>  <CASRN>
1482416-52-3

>  <INCHIKEY>
VAXWUAHPDZRLAP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,14,14,16,16,17,17,17-henicosafluoro-4,7,10,13-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaheptadecane

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

>  <INCHI_STRING>
InChI=1/C16BrF33O5/c17-5(22,23)15(47,48)54-3(20,8(30,31)32)13(43,44)52-1(18,6(24,25)26)11(39,40)51-2(19,7(27,28)29)12(41,42)53-4(21,9(33,34)35)14(45,46)55-16(49,50)10(36,37)38

>  <MOLECULAR_FORMULA>
C16BrF33O5

>  <AVERAGE_MASS>
979.022

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
977.840215

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-2,3,5,6-tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl}benzene
Actelion Java MolfileCreator 1.0

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.8016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    2.4049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.0877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    3.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    4.8223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.5051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.3193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    2.0792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    4.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    4.1334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    5.5238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    2.8934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    4.9476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919    2.9685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050    5.7617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    4.8599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    6.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    1.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.5718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    3.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697    4.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697    1.5907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1978    3.1189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    0.8643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.1940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3502    2.3172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    4.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -0.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6237    2.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1498    0.1503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356   -1.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8637    1.5406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -0.5636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6298   -1.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5756   -1.8037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1037    0.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-2,3,5,6-tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl}benzene

>  <INPUT>
DTXSID20896548

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896548

>  <PREFERRED_NAME>
1-Bromo-2,3,5,6-tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl}benzene

>  <CASRN>
60799-27-1

>  <INCHIKEY>
MVLBMYHONBYWAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-2,3,5,6-tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl}benzene

>  <SMILES>
FC1=C(F)C(=C(F)C(F)=C1Br)C(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15BrF23O2/c16-2-5(19)3(17)1(4(18)6(2)20)7(21,22)9(25,12(30,31)32)40-15(38,39)10(26,13(33,34)35)41-14(36,37)8(23,24)11(27,28)29

>  <MOLECULAR_FORMULA>
C15BrF23O2

>  <AVERAGE_MASS>
729.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
727.87144

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    0.7681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    0.0840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    3.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.8641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    2.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    4.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    6.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    4.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    4.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    4.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.3005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    6.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808    4.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    6.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    3.3005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID90896318

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896318

>  <PREFERRED_NAME>
1-Bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
2396-22-7

>  <INCHIKEY>
LORVCBHYPNKHCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC(Br)=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,8(12,13)14)9(15,16)17/h1-4H

>  <MOLECULAR_FORMULA>
C9H4BrF7

>  <AVERAGE_MASS>
325.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.93846

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -1.4666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -3.6083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -3.6083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -4.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -4.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -5.7500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -6.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -7.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -5.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -7.1119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -8.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -5.7035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -7.7754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -9.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -6.3670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -8.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -9.7192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -7.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716   -9.1256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986  -10.3943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351   -7.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -9.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674  -11.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6038   -8.3923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2091  -10.4758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478  -11.7445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726   -9.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4778  -11.1509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466  -11.8144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165  -12.4196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1529   -9.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

>  <INPUT>
DTXSID00895711

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895711

>  <PREFERRED_NAME>
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

>  <CASRN>
340157-97-3

>  <INCHIKEY>
AFJHWCKFHITISQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=CC(Br)=C1

>  <INCHI_STRING>
InChI=1S/C16H8BrF17/c17-8-3-1-2-7(6-8)4-5-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-3,6H,4-5H2

>  <MOLECULAR_FORMULA>
C16H8BrF17

>  <AVERAGE_MASS>
603.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.953792

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-3-(heptadecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    2.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    3.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    0.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    4.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    4.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    6.2474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    6.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    7.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    7.8761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    7.8761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    9.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    9.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    9.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   10.9147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   10.9876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   10.9876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   12.4704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   12.5434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   12.5434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   14.0262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   14.0991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   14.0991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   15.5820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   17.1377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   15.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   15.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-3-(heptadecafluorooctyl)benzene

>  <INPUT>
DTXSID30391554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30391554

>  <PREFERRED_NAME>
1-Bromo-3-(heptadecafluorooctyl)benzene

>  <CASRN>
325459-90-3

>  <INCHIKEY>
CCDZSLNFIBUPNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-3-(heptadecafluorooctyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(Br)=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H4BrF17/c15-6-3-1-2-5(4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H

>  <MOLECULAR_FORMULA>
C14H4BrF17

>  <AVERAGE_MASS>
575.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.922492

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-3-(heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.7824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    2.3471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    3.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.8679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.4327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    4.7065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    4.7798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    4.7798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    6.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    6.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    6.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    7.8360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    9.4007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    7.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    7.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-3-(heptafluoropropyl)benzene

>  <INPUT>
DTXSID70613686

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70613686

>  <PREFERRED_NAME>
1-Bromo-3-(heptafluoropropyl)benzene

>  <CASRN>
53104-06-6

>  <INCHIKEY>
KWBCPLOUPVMESF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-3-(heptafluoropropyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC(Br)=CC=C1

>  <INCHI_STRING>
InChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,12)8(13,14)9(15,16)17/h1-4H

>  <MOLECULAR_FORMULA>
C9H4BrF7

>  <AVERAGE_MASS>
325.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.93846

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-3-(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.7669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.3008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.0839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    3.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    0.8508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    4.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    4.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380    4.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    6.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    6.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    6.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    7.6814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    7.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    7.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    9.2153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    9.2872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    9.2872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   10.7492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   10.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   10.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   12.2830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   13.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   12.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   12.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-3-(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID00895670

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895670

>  <PREFERRED_NAME>
1-Bromo-3-(tridecafluorohexyl)benzene

>  <CASRN>
157829-77-1

>  <INCHIKEY>
IWLWYBHBNRALOG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-3-(tridecafluorohexyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(Br)=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H4BrF13/c13-6-3-1-2-5(4-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-4H

>  <MOLECULAR_FORMULA>
C12H4BrF13

>  <AVERAGE_MASS>
475.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.928879

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzene
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.0881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -2.1906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.6421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.9208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -2.1025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -2.8327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563   -3.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -1.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -4.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -0.0378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -2.1654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.6169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -5.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -3.2607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -4.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzene

>  <INPUT>
DTXSID10896335

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896335

>  <PREFERRED_NAME>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzene

>  <CASRN>
353272-53-4

>  <INCHIKEY>
GLWMETZJHQNWOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzene

>  <SMILES>
CC1=CC(=CC=C1Br)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6BrF7/c1-5-4-6(2-3-7(5)11)8(12,9(13,14)15)10(16,17)18/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C10H6BrF7

>  <AVERAGE_MASS>
339.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.95411

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    4.6507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    6.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    7.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID50896314

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896314

>  <PREFERRED_NAME>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
2396-23-8

>  <INCHIKEY>
WMHKRCCSOYETGK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C(Br)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4BrF7/c10-6-3-1-5(2-4-6)7(11,8(12,13)14)9(15,16)17/h1-4H

>  <MOLECULAR_FORMULA>
C9H4BrF7

>  <AVERAGE_MASS>
325.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.93846

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl)benzene
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    3.8677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    3.8677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    4.6509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    6.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    6.2654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    6.2654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    7.7354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    7.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    7.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    9.2777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    9.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    9.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   10.8199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   10.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   10.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   12.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   12.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   12.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   13.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   13.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   13.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   15.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   15.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   15.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   16.9890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   17.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   19.3144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   20.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   19.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   19.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl)benzene

>  <INPUT>
DTXSID90697584

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90697584

>  <PREFERRED_NAME>
1-Bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl)benzene

>  <CASRN>
195324-88-0

>  <INCHIKEY>
WFVQHMKBXVRLTH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl)benzene

>  <SMILES>
FC(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C16H8BrF17/c17-8-3-1-7(2-4-8)11(23,24)13(27,28)15(31,32)16(33,34)14(29,30)12(25,26)9(18,19)5-6-10(20,21)22/h1-4H,5-6H2

>  <MOLECULAR_FORMULA>
C16H8BrF17

>  <AVERAGE_MASS>
603.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.953792

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.1824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.1824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -3.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -3.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -5.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -6.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -8.0020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -7.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -7.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -9.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -9.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -9.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942  -10.9118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996  -10.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393  -10.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695  -12.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749  -12.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146  -12.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447  -13.8216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501  -13.7463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898  -13.7463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200  -15.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952  -16.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254  -15.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651  -15.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene

>  <INPUT>
DTXSID60895651

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895651

>  <PREFERRED_NAME>
1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene

>  <CASRN>
195324-87-9

>  <INCHIKEY>
INTYDOLPAWEEIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C14H8BrF13/c15-8-3-1-7(2-4-8)5-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H,5-6H2

>  <MOLECULAR_FORMULA>
C14H8BrF13

>  <AVERAGE_MASS>
503.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.960179

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(heptadecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    2.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    2.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    3.8654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    3.8654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    4.6481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    6.1894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    6.2616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    6.2616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    7.7307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    7.8030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    7.8030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    9.2720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    9.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    9.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   10.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   10.8856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   10.8856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   12.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   12.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   12.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   13.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   13.9683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   13.9683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   15.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   15.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   15.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   16.9787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   18.5200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   17.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   17.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(heptadecafluorooctyl)benzene

>  <INPUT>
DTXSID40399506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40399506

>  <PREFERRED_NAME>
1-Bromo-4-(heptadecafluorooctyl)benzene

>  <CASRN>
206560-77-2

>  <INCHIKEY>
XDEOJAJPLXXYKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(heptadecafluorooctyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H

>  <MOLECULAR_FORMULA>
C14H4BrF17

>  <AVERAGE_MASS>
575.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.922492

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(heptafluoropropyl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    3.8538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    4.6342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    6.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    6.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    6.2429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    7.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    7.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    7.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    9.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   10.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    9.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    9.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(heptafluoropropyl)benzene

>  <INPUT>
DTXSID60895358

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895358

>  <PREFERRED_NAME>
1-Bromo-4-(heptafluoropropyl)benzene

>  <CASRN>
117874-91-6

>  <INCHIKEY>
YEBKLAYIVJXMNI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(heptafluoropropyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C9H4BrF7/c10-6-3-1-5(2-4-6)7(11,12)8(13,14)9(15,16)17/h1-4H

>  <MOLECULAR_FORMULA>
C9H4BrF7

>  <AVERAGE_MASS>
325.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.93846

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    2.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    3.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    3.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    6.1745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    6.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    6.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    7.7151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    7.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    7.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    9.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    9.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    9.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   10.7964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   10.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   10.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   12.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   12.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   12.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   13.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   15.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   13.9498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   13.9498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID70438417

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70438417

>  <PREFERRED_NAME>
1-Bromo-4-(tridecafluorohexyl)benzene

>  <CASRN>
149068-56-4

>  <INCHIKEY>
GKOWYWPSKDBJAF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-(tridecafluorohexyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C12H4BrF13/c13-6-3-1-5(2-4-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-4H

>  <MOLECULAR_FORMULA>
C12H4BrF13

>  <AVERAGE_MASS>
475.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.928879

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.4687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -2.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -3.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -5.8495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -7.1029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -8.3564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -6.2800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -7.8246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -5.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -4.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -7.5334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -8.5463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -6.4192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -9.0781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

>  <INPUT>
DTXSID40699730

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40699730

>  <PREFERRED_NAME>
1-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

>  <CASRN>
37027-49-9

>  <INCHIKEY>
GELXZLDTAYMMSK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane

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

>  <INCHI_STRING>
InChI=1S/C7H8BrF7O/c8-3-1-2-4-16-5(9,6(10,11)12)7(13,14)15/h1-4H2

>  <MOLECULAR_FORMULA>
C7H8BrF7O

>  <AVERAGE_MASS>
321.033

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.964675

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -2.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -3.5905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.5905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -4.2831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -5.7378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -6.4305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -5.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -7.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -7.6889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -3.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -4.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -5.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -7.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -8.5547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -6.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -6.8346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -8.3700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -8.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -8.0929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -9.6284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625  -10.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283  -11.4640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -9.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041  -10.8984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene

>  <INPUT>
DTXSID30895688

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895688

>  <PREFERRED_NAME>
1-Bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene

>  <CASRN>
149068-60-0

>  <INCHIKEY>
XNXSDDUAQKULBW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(CC1=CC=C(Br)C=C1)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H6BrF13/c14-7-3-1-6(2-4-7)5-8(11(19,20)21,12(22,23)24)9(15,16)10(17,18)13(25,26)27/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C13H6BrF13

>  <AVERAGE_MASS>
489.074

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.944529

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromoheptadecafluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.6170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.6170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.1616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    3.1616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    4.6338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    4.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    4.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    6.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    6.2507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    6.2507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    7.7229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    7.7953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    7.7953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    9.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    9.3399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    9.3399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   10.8121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   10.8845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   10.8845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   12.3567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   13.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   12.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   12.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromoheptadecafluorooctane

>  <INPUT>
DTXSID5046560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5046560

>  <PREFERRED_NAME>
1-Bromoheptadecafluorooctane

>  <CASRN>
423-55-2

>  <INCHIKEY>
WTWWXOGTJWMJHI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

>  <MOLECULAR_FORMULA>
C8BrF17

>  <AVERAGE_MASS>
498.965

>  <NUMBER_OF_PUBMED_ARTICLES>
551

>  <PUBCHEM_DATA_SOURCES>
96

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
497.891192

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromoheptafluoropropane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.6785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    0.1503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromoheptafluoropropane

>  <INPUT>
DTXSID3059971

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059971

>  <PREFERRED_NAME>
1-Bromoheptafluoropropane

>  <CASRN>
422-85-5

>  <INCHIKEY>
LANNRYWUUQMNPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C3BrF7/c4-2(7,8)1(5,6)3(9,10)11

>  <MOLECULAR_FORMULA>
C3BrF7

>  <AVERAGE_MASS>
248.926

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
247.90716

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromopentadecafluoroheptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.6754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.8257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -2.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -4.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -4.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -5.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -5.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.1769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -7.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -7.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -8.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252  -10.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -8.5522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -8.5522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromopentadecafluoroheptane

>  <INPUT>
DTXSID9059919

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059919

>  <PREFERRED_NAME>
1-Bromopentadecafluoroheptane

>  <CASRN>
375-88-2

>  <INCHIKEY>
VPQQZKWYZYVTMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7BrF15/c8-6(19,20)4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)7(21,22)23

>  <MOLECULAR_FORMULA>
C7BrF15

>  <AVERAGE_MASS>
448.957

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
447.894385

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromoperfluoro-2,5,8-trioxadodecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.6744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.7180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -1.3489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -0.5439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    0.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601   -1.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.2611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -1.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    1.0661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -0.8703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    1.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331   -0.2828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -1.5447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075    1.1096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -0.9573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -0.1523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5518    1.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0421   -1.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187    0.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8137    2.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931   -0.6092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8806    1.4577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756    2.8501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5550    0.1958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1424    2.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4043    3.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8169    1.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374    3.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromoperfluoro-2,5,8-trioxadodecane

>  <INPUT>
DTXSID30375112

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30375112

>  <PREFERRED_NAME>
1-Bromoperfluoro-2,5,8-trioxadodecane

>  <CASRN>
330562-47-5

>  <INCHIKEY>
IKLGPUSJUIHNMO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2-{2-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy}-1,1,2,2-tetrafluoroethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C9BrF19O3/c10-9(28,29)32-8(26,27)7(24,25)31-6(22,23)5(20,21)30-4(18,19)2(13,14)1(11,12)3(15,16)17

>  <MOLECULAR_FORMULA>
C9BrF19O3

>  <AVERAGE_MASS>
596.97

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.872742

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromoperfluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    3.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    3.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    3.9951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    4.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromoperfluorobutane

>  <INPUT>
DTXSID30338641

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30338641

>  <PREFERRED_NAME>
1-Bromoperfluorobutane

>  <CASRN>
375-48-4

>  <INCHIKEY>
CVEIKEYTQKDDQK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,4-nonafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4BrF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14

>  <MOLECULAR_FORMULA>
C4BrF9

>  <AVERAGE_MASS>
298.934

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.903966

>  <MOL_FILE>
MOL_FILE

$$$$
1-Bromoperfluorononane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -2.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -1.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -3.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -3.8910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -3.3153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -4.5519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -3.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759   -2.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -5.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -4.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404   -3.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906   -5.8844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9160   -5.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7049   -3.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444   -6.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805   -5.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   -6.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0694   -4.6159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6089   -7.2169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
1-Bromoperfluorononane

>  <INPUT>
DTXSID10379931

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379931

>  <PREFERRED_NAME>
1-Bromoperfluorononane

>  <CASRN>
558-96-3

>  <INCHIKEY>
OWIAIPIQXHPUHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane

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

>  <INCHI_STRING>
InChI=1S/C9BrF19/c10-8(25,26)6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)9(27,28)29

>  <MOLECULAR_FORMULA>
C9BrF19

>  <AVERAGE_MASS>
548.973

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.887998

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-1,1,2,2,3,3,4,4-octafluorobutane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    1.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    0.1503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -1.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -5.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -5.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-1,1,2,2,3,3,4,4-octafluorobutane

>  <INPUT>
DTXSID4075245

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4075245

>  <PREFERRED_NAME>
1-Chloro-1,1,2,2,3,3,4,4-octafluorobutane

>  <CASRN>
423-31-4

>  <INCHIKEY>
NNMVWNQEVYZFRC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4-octafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4HClF8/c5-4(12,13)3(10,11)2(8,9)1(6)7/h1H

>  <MOLECULAR_FORMULA>
C4HClF8

>  <AVERAGE_MASS>
236.49

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
235.963903

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.3207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    1.6088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.2486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.6808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.2161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -1.1766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    1.7529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    0.2881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275    1.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    1.6928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    0.5043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    3.0255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propane

>  <INPUT>
DTXSID70896614

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896614

>  <PREFERRED_NAME>
1-Chloro-1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propane

>  <CASRN>
80962-91-0

>  <INCHIKEY>
BSYZCTLPTCSJLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propane

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1S/C5ClF9O/c6-4(12,13)3(10,11)5(14,15)16-2(9)1(7)8

>  <MOLECULAR_FORMULA>
C5ClF9O

>  <AVERAGE_MASS>
282.49

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.9493958

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -2.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -4.3144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -5.0334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -5.7525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -6.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID70896472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896472

>  <PREFERRED_NAME>
1-Chloro-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <CASRN>
1561-50-8

>  <INCHIKEY>
KBVRCFVKEVGGSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C3ClF7O/c4-1(5,6)2(7,8)12-3(9,10)11

>  <MOLECULAR_FORMULA>
C3ClF7O

>  <AVERAGE_MASS>
220.47

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
219.9525895

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    2.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    3.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    3.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.6464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    6.1872   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    6.2594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    6.2594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    7.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    7.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    7.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    9.2688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    9.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    9.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   10.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   10.8818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   10.8818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   12.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   12.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   12.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   13.8911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   13.9634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   13.9634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   15.4319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   16.9727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   15.5042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   15.5042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <INPUT>
DTXSID00896147

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896147

>  <PREFERRED_NAME>
1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <CASRN>
76848-59-4

>  <INCHIKEY>
WIAOFRAJPPTYEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C1=CC=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H

>  <MOLECULAR_FORMULA>
C12H4ClF13O2S

>  <AVERAGE_MASS>
494.65

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
493.9412944

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-6-iodoperfluorohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    3.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    3.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    2.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    4.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    5.5922   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    6.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-6-iodoperfluorohexane

>  <INPUT>
DTXSID50371479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50371479

>  <PREFERRED_NAME>
1-Chloro-6-iodoperfluorohexane

>  <CASRN>
16486-97-8

>  <INCHIKEY>
MKLCOZPKBKKNKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C6ClF12I/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20

>  <MOLECULAR_FORMULA>
C6ClF12I

>  <AVERAGE_MASS>
462.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.85416

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloro-8-iodoperfluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.9794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.3965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    3.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    3.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    4.5770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    3.9941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    5.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    4.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    3.5407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    6.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    5.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    4.3395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    6.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699    7.1894   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    5.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    7.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloro-8-iodoperfluorooctane

>  <INPUT>
DTXSID20371481

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20371481

>  <PREFERRED_NAME>
1-Chloro-8-iodoperfluorooctane

>  <CASRN>
16486-98-9

>  <INCHIKEY>
UUDAHXKFALCGJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8ClF16I/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

>  <MOLECULAR_FORMULA>
C8ClF16I

>  <AVERAGE_MASS>
562.42

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
561.84777

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloroheptadecafluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.9794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.3965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    3.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    3.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    4.5770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    3.9941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    5.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    4.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    3.5407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    6.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    5.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    4.3395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    6.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699    7.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    5.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    7.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloroheptadecafluorooctane

>  <INPUT>
DTXSID10184724

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10184724

>  <PREFERRED_NAME>
1-Chloroheptadecafluorooctane

>  <CASRN>
307-33-5

>  <INCHIKEY>
SYVYTZLRTMPUCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8ClF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

>  <MOLECULAR_FORMULA>
C8ClF17

>  <AVERAGE_MASS>
454.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.9417065

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chloroheptafluoropropane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.6785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    0.1503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chloroheptafluoropropane

>  <INPUT>
DTXSID8059972

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059972

>  <PREFERRED_NAME>
1-Chloroheptafluoropropane

>  <CASRN>
422-86-6

>  <INCHIKEY>
XXSZLFRJEKKBDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C3ClF7/c4-2(7,8)1(5,6)3(9,10)11

>  <MOLECULAR_FORMULA>
C3ClF7

>  <AVERAGE_MASS>
204.47

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
203.9576748

>  <MOL_FILE>
MOL_FILE

$$$$
1-Chlorononafluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    3.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    3.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    3.9951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    4.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1-Chlorononafluorobutane

>  <INPUT>
DTXSID70371491

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70371491

>  <PREFERRED_NAME>
1-Chlorononafluorobutane

>  <CASRN>
558-89-4

>  <INCHIKEY>
GIUDNRMHWCAPGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4ClF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14

>  <MOLECULAR_FORMULA>
C4ClF9

>  <AVERAGE_MASS>
254.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.9544812

>  <MOL_FILE>
MOL_FILE

$$$$
1-Cyano-2,2,3,3,4,4,4-heptafluorobutyl dimethyl phosphate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -1.2400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.8419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.6598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.3766   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.1934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.7531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.2400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -2.6735   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    2.4118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    1.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    3.2537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    0.6371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    2.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    3.5722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.4789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    4.0955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  3  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  3  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-Cyano-2,2,3,3,4,4,4-heptafluorobutyl dimethyl phosphate

>  <INPUT>
DTXSID50631767

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50631767

>  <PREFERRED_NAME>
1-Cyano-2,2,3,3,4,4,4-heptafluorobutyl dimethyl phosphate

>  <CASRN>
56376-19-3

>  <INCHIKEY>
PYRWFCOUAZNFQC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Cyano-2,2,3,3,4,4,4-heptafluorobutyl dimethyl phosphate

>  <SMILES>
COP(=O)(OC)OC(C#N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7NO4P/c1-17-20(16,18-2)19-4(3-15)5(8,9)6(10,11)7(12,13)14/h4H,1-2H3

>  <MOLECULAR_FORMULA>
C7H7F7NO4P

>  <AVERAGE_MASS>
333.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
333.000091848

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    0.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -1.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -2.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -3.3557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -0.7649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -2.8499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -4.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -4.9966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212   -4.9966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -6.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7231   -3.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906   -5.6998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3646   -7.1309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341   -7.8465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432   -7.8465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8081   -9.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1035   -7.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173   -9.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867   -9.9931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1775   -5.4654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <INPUT>
DTXSID20896528

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896528

>  <PREFERRED_NAME>
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <CASRN>
129051-94-1

>  <INCHIKEY>
MIVANNXDZNEYJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <SMILES>
FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC1=CC=CC=C1C=C

>  <INCHI_STRING>
InChI=1/C13H8F10O2/c1-2-7-5-3-4-6-8(7)24-10(15,16)9(14)25-13(22,23)11(17,18)12(19,20)21/h2-6,9H,1H2

>  <MOLECULAR_FORMULA>
C13H8F10O2

>  <AVERAGE_MASS>
386.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.036461128

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethenyl-3-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.6890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    0.0584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -2.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -2.0320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -0.6189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.7210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -4.1925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -4.8698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -4.8698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -3.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -6.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -5.5355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -7.0070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -7.6960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844   -7.6960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003   -9.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -9.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -9.8565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -9.8565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032  -11.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethenyl-3-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <INPUT>
DTXSID40896525

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896525

>  <PREFERRED_NAME>
1-Ethenyl-3-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <CASRN>
129051-93-0

>  <INCHIKEY>
LLNVBLQWKUBBSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethenyl-3-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene

>  <SMILES>
FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC1=CC(C=C)=CC=C1

>  <INCHI_STRING>
InChI=1/C13H8F10O2/c1-2-7-4-3-5-8(6-7)24-10(15,16)9(14)25-13(22,23)11(17,18)12(19,20)21/h2-6,9H,1H2

>  <MOLECULAR_FORMULA>
C13H8F10O2

>  <AVERAGE_MASS>
386.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.036461128

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethenyl-4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.8338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -2.8338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -4.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -4.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -6.5453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -7.9998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -8.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -8.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350  -10.1815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019  -10.1815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937  -10.9088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689  -12.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607  -13.0906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethenyl-4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzene

>  <INPUT>
DTXSID00763441

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00763441

>  <PREFERRED_NAME>
1-Ethenyl-4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzene

>  <CASRN>
111144-99-1

>  <INCHIKEY>
IPXALQQGEQVBSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethenyl-4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC1=CC=C(C=C)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F7O/c1-2-8-3-5-9(6-4-8)20-7-10(13,14)11(15,16)12(17,18)19/h2-6H,1,7H2

>  <MOLECULAR_FORMULA>
C12H9F7O

>  <AVERAGE_MASS>
302.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethenyl-4-(heptadecafluorooctyl)benzene
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -1.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -2.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -4.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -4.2837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -4.2837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -5.7366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -5.7366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -7.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -7.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -7.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -8.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -8.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261  -10.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269  -10.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293  -10.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012  -11.6235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517  -11.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045  -11.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764  -13.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667  -13.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636  -13.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418  -15.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885  -15.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018  -15.9698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770  -17.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673  -18.1366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethenyl-4-(heptadecafluorooctyl)benzene

>  <INPUT>
DTXSID40679875

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40679875

>  <PREFERRED_NAME>
1-Ethenyl-4-(heptadecafluorooctyl)benzene

>  <CASRN>
106209-21-6

>  <INCHIKEY>
DBTAMHSPOTZDDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethenyl-4-(heptadecafluorooctyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C)C=C1

>  <INCHI_STRING>
InChI=1S/C16H7F17/c1-2-7-3-5-8(6-4-7)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-6H,1H2

>  <MOLECULAR_FORMULA>
C16H7F17

>  <AVERAGE_MASS>
522.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
522.027628996

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethenyl-4-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.8371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.2933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -4.2933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -5.7496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -5.7496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -7.2811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -7.9967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -7.9967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -9.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -9.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026  -10.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779  -11.6247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713  -12.3402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethenyl-4-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID40895558

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895558

>  <PREFERRED_NAME>
1-Ethenyl-4-(nonafluorobutyl)benzene

>  <CASRN>
159241-92-6

>  <INCHIKEY>
ZGUIRKVONJNPDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethenyl-4-(nonafluorobutyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C)C=C1

>  <INCHI_STRING>
InChI=1S/C12H7F9/c1-2-7-3-5-8(6-4-7)9(13,14)10(15,16)11(17,18)12(19,20)21/h2-6H,1H2

>  <MOLECULAR_FORMULA>
C12H7F9

>  <AVERAGE_MASS>
322.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.040403692

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethoxy-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    1.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    2.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.7920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    3.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    4.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.0087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.7519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    5.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    4.8105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    4.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    4.9405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethoxy-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane

>  <INPUT>
DTXSID00634006

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00634006

>  <PREFERRED_NAME>
1-Ethoxy-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane

>  <CASRN>
181214-75-5

>  <INCHIKEY>
YCXOPGWIXHEAFZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethoxy-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane

>  <SMILES>
CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F11O/c1-2-19-7(17,18)5(12,13)3(8,9)4(10,11)6(14,15)16/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F11O

>  <AVERAGE_MASS>
314.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
1-Ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.6583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.8745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.6918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.3166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.0335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -2.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -1.9749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -3.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -2.6444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -1.2943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -3.8606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7505   -3.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -4.7533   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006   -2.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507   -3.2135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8008   -2.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1509   -3.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <INPUT>
DTXSID60527445

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60527445

>  <PREFERRED_NAME>
1-Ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <CASRN>
89807-88-5

>  <INCHIKEY>
CFHMZROKMSLQRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

>  <SMILES>
CCOCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9O2/c1-2-19-3-4(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h4,18H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F9O2

>  <AVERAGE_MASS>
308.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
308.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
1-Fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    4.6507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    6.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    7.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID10896310

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896310

>  <PREFERRED_NAME>
1-Fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
2396-25-0

>  <INCHIKEY>
NJXBUSGNXYPYDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F8/c10-6-3-1-5(2-4-6)7(11,8(12,13)14)9(15,16)17/h1-4H

>  <MOLECULAR_FORMULA>
C9H4F8

>  <AVERAGE_MASS>
264.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
264.018525433

>  <MOL_FILE>
MOL_FILE

$$$$
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.3556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.3556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.9558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    3.9558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.7851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.7851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -4.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    4.7569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -4.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -4.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -5.7181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    6.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -5.6442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -5.6442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -7.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -7.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -7.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -8.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176  -10.0067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -8.5032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -8.5032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <INPUT>
DTXSID40896141

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896141

>  <PREFERRED_NAME>
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <CASRN>
149652-30-2

>  <INCHIKEY>
OYNKCDZLXSAORO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

>  <SMILES>
FC1=CC=C(C=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H4F14O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H

>  <MOLECULAR_FORMULA>
C12H4F14O2S

>  <AVERAGE_MASS>
478.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
477.970844825

>  <MOL_FILE>
MOL_FILE

$$$$
1-H-Perfluorodecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    2.9983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.4260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    3.2347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    4.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    2.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    4.0434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    5.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    2.8117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    4.8521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    6.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    3.6204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217    5.6607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    4.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    7.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    6.4694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750    5.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447    7.8504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    7.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067    6.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764    8.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168    8.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5484    7.3652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2421    9.6792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-H-Perfluorodecane

>  <INPUT>
DTXSID60190951

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60190951

>  <PREFERRED_NAME>
1-H-Perfluorodecane

>  <CASRN>
375-97-3

>  <INCHIKEY>
DSNMEFYRPYNWJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10HF21/c11-1(12)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)31/h1H

>  <MOLECULAR_FORMULA>
C10HF21

>  <AVERAGE_MASS>
520.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.974291455

>  <MOL_FILE>
MOL_FILE

$$$$
1-Heptadecylperfluorooctane
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.3068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.5293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -3.1827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -0.6112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -2.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -1.2646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -3.8361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447   -3.2670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246   -1.9180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -4.4894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0937   -3.9204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8735   -2.5714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -5.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4426   -4.5738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2225   -3.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -5.7962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7915   -5.2272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5714   -3.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381   -6.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1405   -5.8805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4894   -5.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8384   -5.7541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1873   -4.9742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5362   -5.6276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8852   -4.8478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2341   -5.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5831   -4.7213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9320   -5.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2810   -4.5948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6299   -5.2482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9788   -4.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3278   -5.1218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6767   -4.3419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0257   -4.9953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.3746   -4.2154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.7236   -4.8688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Molecule Name>
1-Heptadecylperfluorooctane

>  <INPUT>
DTXSID30826513

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30826513

>  <PREFERRED_NAME>
1-Heptadecylperfluorooctane

>  <CASRN>
871311-25-0

>  <INCHIKEY>
XZMHQGNALQAGNL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoropentacosane

>  <SMILES>
CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H35F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h2-17H2,1H3

>  <MOLECULAR_FORMULA>
C25H35F17

>  <AVERAGE_MASS>
658.528

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
658.246729898

>  <MOL_FILE>
MOL_FILE

$$$$
1-Heptafluorobutyryloxydecane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.8215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    2.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.4297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    3.0459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.3918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.4645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    3.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    1.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    3.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    4.9038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    2.5530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    3.3745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585    2.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    3.4630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609    2.7299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122    3.5514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7634    2.8184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    3.6399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2658    2.9069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5170    3.7284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7682    2.9953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-Heptafluorobutyryloxydecane

>  <INPUT>
DTXSID10336882

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10336882

>  <PREFERRED_NAME>
1-Heptafluorobutyryloxydecane

>  <CASRN>
2994-16-3

>  <INCHIKEY>
FBFAFFNIDITULK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Decyl heptafluorobutanoate

>  <SMILES>
CCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H21F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3

>  <MOLECULAR_FORMULA>
C14H21F7O2

>  <AVERAGE_MASS>
354.309

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.142977057

>  <MOL_FILE>
MOL_FILE

$$$$
1-Hydroperfluoroheptane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -1.2318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -1.9411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -1.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -3.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -3.6955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -2.8867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -4.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.9273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -4.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -5.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -6.1591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -5.3503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -6.8808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -7.3909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -6.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -8.1126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614   -8.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -9.8546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -8.5481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-Hydroperfluoroheptane

>  <INPUT>
DTXSID80871634

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80871634

>  <PREFERRED_NAME>
1-Hydroperfluoroheptane

>  <CASRN>
375-83-7

>  <INCHIKEY>
HBZVXKDQRIQMCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7HF15/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22/h1H

>  <MOLECULAR_FORMULA>
C7HF15

>  <AVERAGE_MASS>
370.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
57

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
369.983872477

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.2216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.4195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -2.4431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.9249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -2.3691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -3.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.6282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.7897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -3.8005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -2.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID30896473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896473

>  <PREFERRED_NAME>
1-Iodo-1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethane

>  <CASRN>
139604-89-0

>  <INCHIKEY>
AKRCGMWXORUMMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

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

>  <INCHI_STRING>
InChI=1/C3F7IO/c4-1(5,6)2(7,11)12-3(8,9)10

>  <MOLECULAR_FORMULA>
C3F7IO

>  <AVERAGE_MASS>
311.925

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.88821

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1,2-bis(perfluoro-n-butyl)ethane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    2.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    3.7311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.1665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    1.6569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    4.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    1.9514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    3.9642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    3.0192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    0.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.9450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    5.3266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    2.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    4.7620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    2.3074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.2700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    0.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    5.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    3.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    6.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    1.5955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -0.9819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -0.4787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2476   -1.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830    0.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   -1.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1,2-bis(perfluoro-n-butyl)ethane

>  <INPUT>
DTXSID30379418

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379418

>  <PREFERRED_NAME>
1-Iodo-1,2-bis(perfluoro-n-butyl)ethane

>  <CASRN>
53638-10-1

>  <INCHIKEY>
ZDRHSXVFEQIXGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-Octadecafluoro-5-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10H3F18I/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2(29)4(13,14)6(17,18)8(21,22)10(26,27)28/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F18I

>  <AVERAGE_MASS>
592.01

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
591.8992

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H,2H,2H-perfluoroheptane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.5152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -2.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -1.0178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    0.5906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -2.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -0.9424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   -2.3999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040   -0.8670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    0.7413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286   -2.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -0.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191   -0.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    0.8167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862   -2.2492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H,2H,2H-perfluoroheptane

>  <INPUT>
DTXSID9061881

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9061881

>  <PREFERRED_NAME>
1-Iodo-1H,1H,2H,2H-perfluoroheptane

>  <CASRN>
1682-31-1

>  <INCHIKEY>
KEHJVWWDDAAVHB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-7-iodoheptane

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

>  <INCHI_STRING>
InChI=1S/C7H4F11I/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F11I

>  <AVERAGE_MASS>
423.996

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.9182

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H,2H,2H-perfluorononane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.6590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.5315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.8291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.1905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -2.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    0.1701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029   -1.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439   -3.0932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.4996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -2.5192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -3.7522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9501   -1.1586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241   -3.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3106   -1.8176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -4.4113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8846   -3.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6712   -2.4767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2150   -5.0703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2452   -4.5069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6058   -5.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0318   -3.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5756   -5.7399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H,2H,2H-perfluorononane

>  <INPUT>
DTXSID90880156

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880156

>  <PREFERRED_NAME>
1-Iodo-1H,1H,2H,2H-perfluorononane

>  <CASRN>
2043-52-9

>  <INCHIKEY>
QVTHRDRXTVTNEK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-9-iodononane

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

>  <INCHI_STRING>
InChI=1S/C9H4F15I/c10-3(11,1-2-25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F15I

>  <AVERAGE_MASS>
524.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.91182

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H,2H,2H-perfluorotetradecane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -1.0894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -2.5419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -1.0142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.5885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -2.4667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -0.9391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    0.6636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -2.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762   -0.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    0.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011   -2.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   -0.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    0.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536   -2.2414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -0.7137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061    0.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061   -2.1662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3337   -0.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586    0.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -2.0911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862   -0.5635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7111    1.0393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7111   -2.0160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2387   -0.4883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1636    1.1144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1636   -1.9408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6912   -0.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6161    1.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6161   -1.8657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1437   -0.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0686    1.2647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0686   -1.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5962   -0.2630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0487   -0.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5211    1.3398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5211   -1.7154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H,2H,2H-perfluorotetradecane

>  <INPUT>
DTXSID2067535

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2067535

>  <PREFERRED_NAME>
1-Iodo-1H,1H,2H,2H-perfluorotetradecane

>  <CASRN>
30046-31-2

>  <INCHIKEY>
DBXLDZXWSFMBRB-UHFFFAOYSA-N

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

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

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

>  <MOLECULAR_FORMULA>
C14H4F25I

>  <AVERAGE_MASS>
774.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
773.89585

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H-nonafluoropentane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    0.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    0.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    2.3195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -0.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    1.7342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    3.1216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012    0.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    2.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    3.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    1.2790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    3.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H-nonafluoropentane

>  <INPUT>
DTXSID30395178

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30395178

>  <PREFERRED_NAME>
1-Iodo-1H,1H-nonafluoropentane

>  <CASRN>
2253-14-7

>  <INCHIKEY>
HFCSJMGXADMMTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-iodopentane

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

>  <INCHI_STRING>
InChI=1S/C5H2F9I/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1H2

>  <MOLECULAR_FORMULA>
C5H2F9I

>  <AVERAGE_MASS>
359.961

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.90575

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H-perfluorohexane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.1275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    1.4878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.5314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -1.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -1.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276    0.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -2.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014   -1.8491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -0.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1319   -3.0819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1617   -2.5187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5220   -3.1775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481   -1.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -3.7514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H-perfluorohexane

>  <INPUT>
DTXSID80382053

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382053

>  <PREFERRED_NAME>
1-Iodo-1H,1H-perfluorohexane

>  <CASRN>
335-50-2

>  <INCHIKEY>
NVPYUCSZZRWYML-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C6H2F11I/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h1H2

>  <MOLECULAR_FORMULA>
C6H2F11I

>  <AVERAGE_MASS>
409.969

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.90255

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-1H,1H-perfluorooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.7872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.1277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.1063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.4893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.5319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -1.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    0.1702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -2.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082   -1.8510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.4893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -3.0850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.5212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -1.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -3.7552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5315   -3.1807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3187   -1.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8719   -4.4147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931   -3.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2548   -4.5104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6803   -2.4786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2230   -5.0742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-1H,1H-perfluorooctane

>  <INPUT>
DTXSID40382054

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40382054

>  <PREFERRED_NAME>
1-Iodo-1H,1H-perfluorooctane

>  <CASRN>
10258-49-8

>  <INCHIKEY>
CVJNJHVXFLKZGB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H2F15I/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2

>  <MOLECULAR_FORMULA>
C8H2F15I

>  <AVERAGE_MASS>
509.985

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.89617

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-4-(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    2.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    3.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    3.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    6.1745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    6.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    6.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    7.7151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    7.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    7.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    9.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    9.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    9.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   10.7964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   10.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   10.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   12.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   12.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   12.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   13.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   15.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   13.9498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   13.9498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-4-(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID50895660

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895660

>  <PREFERRED_NAME>
1-Iodo-4-(tridecafluorohexyl)benzene

>  <CASRN>
162083-76-3

>  <INCHIKEY>
ZOZQDJSXCZKCEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Iodo-4-(tridecafluorohexyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(I)C=C1

>  <INCHI_STRING>
InChI=1S/C12H4F13I/c13-7(14,5-1-3-6(26)4-2-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H

>  <MOLECULAR_FORMULA>
C12H4F13I

>  <AVERAGE_MASS>
522.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
521.91501

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-4-[perfluoro-1-(trifluoromethyl)ethyl]benzene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    2.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    3.8698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    3.8698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    4.6437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    6.1917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    6.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    7.7396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    6.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    9.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    8.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    7.8121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    6.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    7.8121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    5.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-4-[perfluoro-1-(trifluoromethyl)ethyl]benzene

>  <INPUT>
DTXSID20476364

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20476364

>  <PREFERRED_NAME>
1-Iodo-4-[perfluoro-1-(trifluoromethyl)ethyl]benzene

>  <CASRN>
40161-59-9

>  <INCHIKEY>
BQLMQSIVUSOLBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-iodobenzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C(I)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4H

>  <MOLECULAR_FORMULA>
C9H4F7I

>  <AVERAGE_MASS>
372.024

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.92459

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodo-6-(heptafluoroisopropoxy)perfluorohexane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.9061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -2.6014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.0360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -2.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -0.7313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -3.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -2.7812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977   -1.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -3.9920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -3.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -2.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -4.6873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1278   -4.1718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070   -2.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4325   -5.3826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4824   -4.8671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8370   -4.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1417   -2.7332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1917   -3.3087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6162   -5.2986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5463   -2.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6542   -3.7642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4964   -1.9540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3955   -6.5094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4055   -5.9939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1507   -5.4904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodo-6-(heptafluoroisopropoxy)perfluorohexane

>  <INPUT>
DTXSID70179772

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70179772

>  <PREFERRED_NAME>
1-Iodo-6-(heptafluoroisopropoxy)perfluorohexane

>  <CASRN>
25080-18-6

>  <INCHIKEY>
LFJNSTDXWXWXRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C9F19IO/c10-1(11,3(14,15)8(25,26)29)2(12,13)4(16,17)9(27,28)30-5(18,6(19,20)21)7(22,23)24

>  <MOLECULAR_FORMULA>
C9F19IO

>  <AVERAGE_MASS>
611.972

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
611.86904

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodopentadecafluoroheptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.6754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.8257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -2.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -4.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -4.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -5.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -5.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.1769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -7.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -7.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -8.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252  -10.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -8.5522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -8.5522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodopentadecafluoroheptane

>  <INPUT>
DTXSID5059828

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059828

>  <PREFERRED_NAME>
1-Iodopentadecafluoroheptane

>  <CASRN>
335-58-0

>  <INCHIKEY>
AHUMDLIBMIYQMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-7-iodoheptane

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

>  <INCHI_STRING>
InChI=1S/C7F15I/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23

>  <MOLECULAR_FORMULA>
C7F15I

>  <AVERAGE_MASS>
495.958

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.88052

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodoperfluoropentane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    1.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -1.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -2.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -4.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -4.2035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -4.2035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -5.7297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -7.1810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -5.6547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -5.6547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodoperfluoropentane

>  <INPUT>
DTXSID5060936

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5060936

>  <PREFERRED_NAME>
1-Iodoperfluoropentane

>  <CASRN>
638-79-9

>  <INCHIKEY>
KCEJJSGJNCSQFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-iodopentane

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

>  <INCHI_STRING>
InChI=1S/C5F11I/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17

>  <MOLECULAR_FORMULA>
C5F11I

>  <AVERAGE_MASS>
395.942

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.8869

>  <MOL_FILE>
MOL_FILE

$$$$
1-Iodoperfluoroundecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -0.4349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    2.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    3.0007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    2.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    1.1633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    3.7944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    3.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    1.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    4.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    4.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    5.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    4.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.5987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755    6.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195    5.6427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045    4.4033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150    7.0126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807    6.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    5.2078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1762    7.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201    7.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4156    8.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8942    6.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596    8.0563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550    9.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1445    6.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7208    8.8609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602    9.6763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9162   10.2525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4057    7.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
1-Iodoperfluoroundecane

>  <INPUT>
DTXSID00880122

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880122

>  <PREFERRED_NAME>
1-Iodoperfluoroundecane

>  <CASRN>
307-50-6

>  <INCHIKEY>
TZOCNIUPCRBERM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-11-iodoundecane

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

>  <INCHI_STRING>
InChI=1S/C11F23I/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)35

>  <MOLECULAR_FORMULA>
C11F23I

>  <AVERAGE_MASS>
695.989

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
695.86774

>  <MOL_FILE>
MOL_FILE

$$$$
1-Isocyanato-4-(nonadecafluorononyl)benzene
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -4.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -4.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -5.7267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -7.2522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -7.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.7026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -8.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -8.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253  -10.0781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256  -10.0781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002  -11.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503  -11.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007  -11.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752  -13.0540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752  -12.9789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757  -12.9789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502  -14.5044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381  -15.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876  -15.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132  -16.6801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126  -16.6801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753  -17.4053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503  -18.8557   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382  -19.5809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262  -20.2937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
1-Isocyanato-4-(nonadecafluorononyl)benzene

>  <INPUT>
DTXSID60599940

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60599940

>  <PREFERRED_NAME>
1-Isocyanato-4-(nonadecafluorononyl)benzene

>  <CASRN>
93238-00-7

>  <INCHIKEY>
SCYPOZNDUGMAJH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Isocyanato-4-(nonadecafluorononyl)benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)N=C=O

>  <INCHI_STRING>
InChI=1S/C16H4F19NO/c17-8(18,6-1-3-7(4-2-6)36-5-37)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H

>  <MOLECULAR_FORMULA>
C16H4F19NO

>  <AVERAGE_MASS>
587.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.99894885

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methoxy-2-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.6700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -1.9848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.4539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -2.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -0.7838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -3.4387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -2.9204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -1.5171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -4.1720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -3.6536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -2.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -5.1201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -1.2137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611   -3.5651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -5.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -0.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -5.0316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methoxy-2-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID90895700

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895700

>  <PREFERRED_NAME>
1-Methoxy-2-(nonafluorobutyl)benzene

>  <CASRN>
153910-97-5

>  <INCHIKEY>
LDDFFTABVBIVFM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methoxy-2-(nonafluorobutyl)benzene

>  <SMILES>
COC1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F9O/c1-21-7-5-3-2-4-6(7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9O

>  <AVERAGE_MASS>
326.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methoxy-3-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    0.7763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.4060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.1019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    2.3288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    1.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    3.6544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    3.1051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788    1.9227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    4.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281    3.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998    5.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9537    3.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    6.1862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2794    3.9649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    7.7149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3510    5.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4227    8.4911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methoxy-3-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID60895656

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895656

>  <PREFERRED_NAME>
1-Methoxy-3-(nonafluorobutyl)benzene

>  <CASRN>
18739-65-6

>  <INCHIKEY>
JHLMTFZYXXBSEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methoxy-3-(nonafluorobutyl)benzene

>  <SMILES>
COC1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F9O/c1-21-7-4-2-3-6(5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9O

>  <AVERAGE_MASS>
326.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methoxy-4-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.6086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.6086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    3.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    3.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    4.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    4.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    6.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    6.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    6.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    7.6829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    8.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    8.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    9.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    9.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   10.7680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   12.3046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   13.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methoxy-4-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID50895620

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895620

>  <PREFERRED_NAME>
1-Methoxy-4-(nonafluorobutyl)benzene

>  <CASRN>
153910-98-6

>  <INCHIKEY>
ALAVCOZCLVZGKS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methoxy-4-(nonafluorobutyl)benzene

>  <SMILES>
COC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F9O/c1-21-7-4-2-6(3-5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9O

>  <AVERAGE_MASS>
326.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-2-(nonafluorobutyl)-1H-indole
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    0.1518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.3153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    0.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -1.2394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    1.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.3035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    1.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    0.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.7841   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448    1.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -0.2150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -2.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360    1.2774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7881   -0.9359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7881    2.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402   -0.1265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402    1.3785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 17 19  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-2-(nonafluorobutyl)-1H-indole

>  <INPUT>
DTXSID00896107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896107

>  <PREFERRED_NAME>
1-Methyl-2-(nonafluorobutyl)-1H-indole

>  <CASRN>
1608112-35-1

>  <INCHIKEY>
IRBXNKVJFDBXNO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-2-(nonafluorobutyl)-1H-indole

>  <SMILES>
CN1C(=CC2=CC=CC=C12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F9N/c1-23-8-5-3-2-4-7(8)6-9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2-6H,1H3

>  <MOLECULAR_FORMULA>
C13H8F9N

>  <AVERAGE_MASS>
349.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.051302729

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-2-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.3757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -5.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -7.9788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -7.9788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -9.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -7.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -9.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003  -10.1548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-2-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID30708825

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30708825

>  <PREFERRED_NAME>
1-Methyl-2-(nonafluorobutyl)benzene

>  <CASRN>
93697-09-7

>  <INCHIKEY>
MHBROBOETRABQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-2-(nonafluorobutyl)benzene

>  <SMILES>
CC1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F9/c1-6-4-2-3-5-7(6)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9

>  <AVERAGE_MASS>
310.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.040403692

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-2-(tridecafluorohexyl)-1H-pyrrole
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -5.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -5.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -7.1875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -7.1875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -8.7152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -8.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -8.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259  -10.1677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282  -10.9691   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261  -10.9691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150  -12.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558  -10.4056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626  -12.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-2-(tridecafluorohexyl)-1H-pyrrole

>  <INPUT>
DTXSID10471560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10471560

>  <PREFERRED_NAME>
1-Methyl-2-(tridecafluorohexyl)-1H-pyrrole

>  <CASRN>
64435-67-2

>  <INCHIKEY>
CZWWAAJCRNYGSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-2-(tridecafluorohexyl)-1H-pyrrole

>  <SMILES>
CN1C=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F13N/c1-25-4-2-3-5(25)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C11H6F13N

>  <AVERAGE_MASS>
399.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-4-(tridecafluorohexyl)benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    1.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    1.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.0802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    3.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    4.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    4.6926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    4.6926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    6.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    6.2327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    6.2327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    7.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    7.7728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    7.7728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    9.2407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    9.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    9.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   10.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   11.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   11.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   13.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   13.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   13.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   15.4253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-4-(tridecafluorohexyl)benzene

>  <INPUT>
DTXSID30895623

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895623

>  <PREFERRED_NAME>
1-Methyl-4-(tridecafluorohexyl)benzene

>  <CASRN>
128720-26-3

>  <INCHIKEY>
AZHRXWLCCNPYKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-4-(tridecafluorohexyl)benzene

>  <SMILES>
CC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H7F13/c1-6-2-4-7(5-3-6)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C13H7F13

>  <AVERAGE_MASS>
410.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.034016344

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.2219   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    1.5653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.4174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.3698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    1.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -3.7099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -1.6146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.3048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959    1.1093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -4.8438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.8085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.2802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -0.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    2.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    1.4790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -4.8315   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -6.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -5.1149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -3.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265    1.8488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    3.0443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -6.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -6.2488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -4.2275   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -5.6203   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -7.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 24 30  2  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 21 24  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID10896279

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896279

>  <PREFERRED_NAME>
1-Methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-yl nonafluorobutane-1-sulfonate

>  <CASRN>
1588522-06-8

>  <INCHIKEY>
AYQOWJCWAQIBSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-yl nonafluorobutane-1-sulfonate

>  <SMILES>
CC1=NN=C2CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C3=CC=CC=C3N12

>  <INCHI_STRING>
InChI=1S/C16H10F9N3O3S/c1-8-26-27-12-7-6-11(9-4-2-3-5-10(9)28(8)12)31-32(29,30)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-6H,7H2,1H3

>  <MOLECULAR_FORMULA>
C16H10F9N3O3S

>  <AVERAGE_MASS>
495.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.029915835

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)cyclopentane-1-carboxamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.0721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -0.9259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0356   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.1818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    2.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.2559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    0.8772   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -1.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.4357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    3.5454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -2.4610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -2.4610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -0.4873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    4.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    4.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -3.8256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -3.8256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    5.9090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    5.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    3.8012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)cyclopentane-1-carboxamide

>  <INPUT>
DTXSID90896217

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896217

>  <PREFERRED_NAME>
1-Methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)cyclopentane-1-carboxamide

>  <CASRN>
1440968-23-9

>  <INCHIKEY>
ZNLVRZYKPKOZEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)cyclopentane-1-carboxamide

>  <SMILES>
CC1(CCCC1)C(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F9NO3S/c1-7(4-2-3-5-7)6(22)21-25(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H2,1H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H12F9NO3S

>  <AVERAGE_MASS>
409.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.039417891

>  <MOL_FILE>
MOL_FILE

$$$$
1-Methylethyl perfluorobutanimidoate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.6968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -1.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.8862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    0.6367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.4057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -0.0601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.9703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    2.7512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    1.2735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    3.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    4.6374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    3.3760   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    5.9710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    6.0431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    7.3046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-Methylethyl perfluorobutanimidoate

>  <INPUT>
DTXSID80896988

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896988

>  <PREFERRED_NAME>
1-Methylethyl perfluorobutanimidoate

>  <CASRN>
4192-05-6

>  <INCHIKEY>
MCKRJDYXIPRUNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanimidate

>  <SMILES>
CC(C)OC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F7NO/c1-3(2)16-4(15)5(8,9)6(10,11)7(12,13)14/h3,15H,1-2H3

>  <MOLECULAR_FORMULA>
C7H8F7NO

>  <AVERAGE_MASS>
255.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
255.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
1-Nitro-3-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.7784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.4072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    2.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    1.5569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.3712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    2.8862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    2.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    1.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    3.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    3.1137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957    1.9281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    4.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    3.8802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    5.4131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9759    3.1856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0477    6.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    3.9640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1196    7.7244   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    5.4969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4489    8.5028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    8.5028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  19   1  22  -1
M  END
>  <Molecule Name>
1-Nitro-3-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID90895922

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895922

>  <PREFERRED_NAME>
1-Nitro-3-(nonafluorobutyl)benzene

>  <CASRN>
2398-76-7

>  <INCHIKEY>
XSVUTHPDIIPLTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Nitro-3-(nonafluorobutyl)benzene

>  <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F9NO2/c11-7(12,5-2-1-3-6(4-5)20(21)22)8(13,14)9(15,16)10(17,18)19/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F9NO2

>  <AVERAGE_MASS>
341.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.00983184

>  <MOL_FILE>
MOL_FILE

$$$$
1-Nitro-3-(undecafluoropentyl)benzene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    0.7795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.5591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.3718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    2.8902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    2.3386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    3.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    3.1181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043    1.9308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    4.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560    3.8856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4355    2.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724    5.2168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871    4.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0591    6.2002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3183    3.9696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3903    6.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6495    4.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4622    8.5148   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7215    6.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7934    9.2824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2750    9.2824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  22   1  25  -1
M  END
>  <Molecule Name>
1-Nitro-3-(undecafluoropentyl)benzene

>  <INPUT>
DTXSID10895969

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895969

>  <PREFERRED_NAME>
1-Nitro-3-(undecafluoropentyl)benzene

>  <CASRN>
1463530-16-6

>  <INCHIKEY>
UKBIKHOGARYBLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Nitro-3-(undecafluoropentyl)benzene

>  <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H4F11NO2/c12-7(13,5-2-1-3-6(4-5)23(24)25)8(14,15)9(16,17)10(18,19)11(20,21)22/h1-4H

>  <MOLECULAR_FORMULA>
C11H4F11NO2

>  <AVERAGE_MASS>
391.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.006638166

>  <MOL_FILE>
MOL_FILE

$$$$
1-Nitro-4-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.6124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    1.6124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    3.1527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    3.1527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    4.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    4.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    4.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    6.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    6.2331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    6.2331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    7.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    8.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    8.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   10.0235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   10.0235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   10.8057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   12.3459   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   13.1160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   13.1160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
>  <Molecule Name>
1-Nitro-4-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID90895725

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895725

>  <PREFERRED_NAME>
1-Nitro-4-(nonafluorobutyl)benzene

>  <CASRN>
196932-95-3

>  <INCHIKEY>
VGHCHTBEJCZDFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Nitro-4-(nonafluorobutyl)benzene

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F9NO2/c11-7(12,5-1-3-6(4-2-5)20(21)22)8(13,14)9(15,16)10(17,18)19/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F9NO2

>  <AVERAGE_MASS>
341.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.00983184

>  <MOL_FILE>
MOL_FILE

$$$$
1-Nitro-4-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)oxy]benzene
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -1.3845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.3845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.8446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -2.8446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -4.3046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -4.3046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -5.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -5.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -7.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -7.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -7.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -8.7603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -9.4903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174  -10.9504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635  -11.6804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797  -11.6804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880  -13.1404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552  -13.1404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909  -13.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154  -15.3305   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818  -16.0605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614  -16.0605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
>  <Molecule Name>
1-Nitro-4-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)oxy]benzene

>  <INPUT>
DTXSID10896052

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896052

>  <PREFERRED_NAME>
1-Nitro-4-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)oxy]benzene

>  <CASRN>
183997-46-8

>  <INCHIKEY>
RGOZNZUAXTXBNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Nitro-4-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)oxy]benzene

>  <SMILES>
[O-][N+](=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H6F11NO3/c13-8(14,5-27-7-3-1-6(2-4-7)24(25)26)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C12H6F11NO3

>  <AVERAGE_MASS>
421.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
421.01720285

>  <MOL_FILE>
MOL_FILE

$$$$
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(phenylmethyl)-
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4228   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.1219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    3.1399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -3.5446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    3.2135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    3.2135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    4.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -4.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -4.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.7834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    4.7834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    6.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -5.6665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -5.6665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    6.3533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    6.3533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    7.8497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -6.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    9.4196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    7.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    7.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(phenylmethyl)-

>  <INPUT>
DTXSID6071370

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071370

>  <PREFERRED_NAME>
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(phenylmethyl)-

>  <CASRN>
68298-08-8

>  <INCHIKEY>
RMTNCHPOOXNCQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H8F11NO2S/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)27(25,26)24-6-7-4-2-1-3-5-7/h1-5,24H,6H2

>  <MOLECULAR_FORMULA>
C12H8F11NO2S

>  <AVERAGE_MASS>
439.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.010009469

>  <MOL_FILE>
MOL_FILE

$$$$
1-Perfluoromethylcyclohexane-1-sulfonic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    1.5401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.2172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.0373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -1.7761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.7761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -1.9748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -0.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -3.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -1.9748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.5217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.3662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.1118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    1.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -2.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -4.5583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -3.9372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -2.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -4.5583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -5.0054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -5.0054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-Perfluoromethylcyclohexane-1-sulfonic acid

>  <INPUT>
DTXSID40276525

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40276525

>  <PREFERRED_NAME>
1-Perfluoromethylcyclohexane-1-sulfonic acid

>  <CASRN>
72441-89-5

>  <INCHIKEY>
MNVKTKIHXLQSLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)cyclohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O3S/c8-2(9)1(7(18,19)20,24(21,22)23)3(10,11)5(14,15)6(16,17)4(2,12)13/h(H,21,22,23)

>  <MOLECULAR_FORMULA>
C7HF13O3S

>  <AVERAGE_MASS>
412.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.943881185

>  <MOL_FILE>
MOL_FILE

$$$$
1-Perfluoropropylethanol
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.3737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.9893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.4163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    1.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    3.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    3.2259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    2.5035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    4.8202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
1-Perfluoropropylethanol

>  <INPUT>
DTXSID30880135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880135

>  <PREFERRED_NAME>
1-Perfluoropropylethanol

>  <CASRN>
375-14-4

>  <INCHIKEY>
RBPHBIMHZSTIDT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-2-ol

>  <SMILES>
CC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5H5F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h2,13H,1H3

>  <MOLECULAR_FORMULA>
C5H5F7O

>  <AVERAGE_MASS>
214.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
214.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
1-Phenoxy(3-(perfluoro-7-methyloctyl)propan-2-ol)
Actelion Java MolfileCreator 1.0

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    2.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.5768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.6065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -1.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.5155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -2.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.9565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -0.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    1.7284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.3039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -1.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.8497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495   -2.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -0.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953    1.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147    0.6671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3237   -1.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2927   -2.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121   -2.9110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9005   -0.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2334    0.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0377    0.0303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0832   -2.1075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -2.9110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0535   -3.0323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1596   -1.1220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4787   -1.5010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8122   -2.6988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5552   -0.5155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4036    0.8642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4800    1.8346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7991    1.4555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3284    3.2143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8756    2.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4049    4.1846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7240    3.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
1-Phenoxy(3-(perfluoro-7-methyloctyl)propan-2-ol)

>  <INPUT>
DTXSID70881166

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881166

>  <PREFERRED_NAME>
1-Phenoxy(3-(perfluoro-7-methyloctyl)propan-2-ol)

>  <CASRN>
94159-92-9

>  <INCHIKEY>
BVQDBQFRYDVCDL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-1-phenoxy-10-(trifluoromethyl)undecan-2-ol

>  <SMILES>
OC(COC1=CC=CC=C1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H11F19O2/c19-10(20,6-8(38)7-39-9-4-2-1-3-5-9)12(22,23)14(26,27)16(30,31)15(28,29)13(24,25)11(21,17(32,33)34)18(35,36)37/h1-5,8,38H,6-7H2

>  <MOLECULAR_FORMULA>
C18H11F19O2

>  <AVERAGE_MASS>
620.254

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
620.045564691

>  <MOL_FILE>
MOL_FILE

$$$$
1-Propanaminium, 3-[[4-[(heptadecafluorononyl)oxy]benzoyl]amino]-N,N,N-trimethyl- (9CI)
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    2.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.6457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    1.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.9381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    3.4967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    0.7310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    2.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.7301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    4.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    3.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.5229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    3.7769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    2.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    5.0805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    4.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    3.0824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948    3.3139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    5.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552    5.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    3.8622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8471    4.1058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    6.6644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4076    6.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    3.1555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    5.4217   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1995    4.8978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    7.4563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7599    6.8959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    6.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330    8.4553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    7.7609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    8.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    8.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061   10.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305    8.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8574   10.1123   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   10.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707   10.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843   11.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  1  40   1
M  END
>  <Molecule Name>
1-Propanaminium, 3-[[4-[(heptadecafluorononyl)oxy]benzoyl]amino]-N,N,N-trimethyl- (9CI)

>  <INPUT>
DTXSID70897580

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897580

>  <PREFERRED_NAME>
1-Propanaminium, 3-[[4-[(heptadecafluorononyl)oxy]benzoyl]amino]-N,N,N-trimethyl- (9CI)

>  <CASRN>
59493-71-9

>  <INCHIKEY>
LENDGRWTJNFJQE-UHFFFAOYSA-O

>  <IUPAC_NAME>
3-{4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Heptadecafluorononyl)oxy]benzamido}-N,N,N-trimethylpropan-1-aminium

>  <SMILES>
C[N+](C)(C)CCCNC(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C22H21F17N2O2/c1-41(2,3)10-4-9-40-14(42)12-5-7-13(8-6-12)43-22(38,39)21(36,37)20(34,35)19(32,33)18(30,31)17(28,29)15(23,24)11-16(25,26)27/h5-8H,4,9-11H2,1-3H3/p+1

>  <MOLECULAR_FORMULA>
C22H22F17N2O2

>  <AVERAGE_MASS>
669.402

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
669.140433148

>  <MOL_FILE>
MOL_FILE

$$$$
1-Propenylperfluoropropane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    2.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    2.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    3.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
1-Propenylperfluoropropane

>  <INPUT>
DTXSID70379270

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379270

>  <PREFERRED_NAME>
1-Propenylperfluoropropane

>  <CASRN>
355-95-3

>  <INCHIKEY>
HVOUHYGSLBPLGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohex-2-ene

>  <SMILES>
CC=CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7/c1-2-3-4(7,8)5(9,10)6(11,12)13/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C6H5F7

>  <AVERAGE_MASS>
210.095

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
210.027947302

>  <MOL_FILE>
MOL_FILE

$$$$
1-Vinyloxyperfluoropropane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.5270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    2.6140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    2.2129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    3.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    3.6234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    5.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    4.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    3.7140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    3.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    3.2740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
1-Vinyloxyperfluoropropane

>  <INPUT>
DTXSID60897519

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897519

>  <PREFERRED_NAME>
1-Vinyloxyperfluoropropane

>  <CASRN>
6996-01-6

>  <INCHIKEY>
DAVCAHWKKDIRLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Ethenyloxy)-1,1,2,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C5H3F7O/c1-2-13-5(11,12)3(6,7)4(8,9)10/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
1-[(4,4,5,5,6,6,7,7,7-Nonafluoroheptanoyl)oxy]pyrrolidine-2,5-dione
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.7002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.3885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -2.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.0356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -2.0887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -3.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -0.7358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -2.7770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -3.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -1.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645   -3.4772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1173   -2.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4702   -3.3585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5414   -4.7707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8231   -2.5515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1760   -3.2398   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4015   -4.6402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6001   -2.5515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3809   -5.5540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9205   -4.8775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9799   -1.0325   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6563   -3.5721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
1-[(4,4,5,5,6,6,7,7,7-Nonafluoroheptanoyl)oxy]pyrrolidine-2,5-dione

>  <INPUT>
DTXSID70896174

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896174

>  <PREFERRED_NAME>
1-[(4,4,5,5,6,6,7,7,7-Nonafluoroheptanoyl)oxy]pyrrolidine-2,5-dione

>  <CASRN>
852527-43-6

>  <INCHIKEY>
LNFNFGXVSPNQIW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(4,4,5,5,6,6,7,7,7-Nonafluoroheptanoyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)ON1C(=O)CCC1=O

>  <INCHI_STRING>
InChI=1S/C11H8F9NO4/c12-8(13,9(14,15)10(16,17)11(18,19)20)4-3-7(24)25-21-5(22)1-2-6(21)23/h1-4H2

>  <MOLECULAR_FORMULA>
C11H8F9NO4

>  <AVERAGE_MASS>
389.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.030961209

>  <MOL_FILE>
MOL_FILE

$$$$
1-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)oxy]pyrrolidine-2,5-dione
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -5.7409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -5.7409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -7.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -7.1949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -7.1949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -8.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -8.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -8.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265  -10.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178  -10.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930  -12.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521  -13.0611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843  -13.0611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596  -14.5151   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064  -15.3173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632  -15.3173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276  -14.7532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704  -16.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924  -14.7532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495  -16.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)oxy]pyrrolidine-2,5-dione

>  <INPUT>
DTXSID40746197

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40746197

>  <PREFERRED_NAME>
1-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)oxy]pyrrolidine-2,5-dione

>  <CASRN>
1262770-54-6

>  <INCHIKEY>
ATDSDUMFZUDFRA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)ON1C(=O)CCC1=O

>  <INCHI_STRING>
InChI=1S/C13H8F13NO4/c14-8(15,4-3-7(30)31-27-5(28)1-2-6(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2

>  <MOLECULAR_FORMULA>
C13H8F13NO4

>  <AVERAGE_MASS>
489.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.024573861

>  <MOL_FILE>
MOL_FILE

$$$$
1-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propyl]-1H-benzotriazole
Actelion Java MolfileCreator 1.0

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.5113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.1025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.0688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    3.0226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    2.6138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.5801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    4.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    5.0914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    6.0453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    6.4417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    5.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    7.9901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    6.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    9.5386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    8.3866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    7.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.8099   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    8.3494   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    6.2063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    9.6377   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    8.9068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681    5.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    3.4190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   10.9261   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   10.4925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327    8.1884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    3.8154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   11.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    8.9936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5848   10.5792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propyl]-1H-benzotriazole

>  <INPUT>
DTXSID40896560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896560

>  <PREFERRED_NAME>
1-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propyl]-1H-benzotriazole

>  <CASRN>
133384-08-4

>  <INCHIKEY>
RWWWNJUOBCWSJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propyl]-1H-benzotriazole

>  <SMILES>
FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(N1N=NC2=CC=CC=C12)N1CCCCC1

>  <INCHI_STRING>
InChI=1/C17H15F11N4O/c18-13(15(21,22)23,33-17(27,28)14(19,20)16(24,25)26)12(31-8-4-1-5-9-31)32-11-7-3-2-6-10(11)29-30-32/h2-3,6-7,12H,1,4-5,8-9H2

>  <MOLECULAR_FORMULA>
C17H15F11N4O

>  <AVERAGE_MASS>
500.316

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.107020912

>  <MOL_FILE>
MOL_FILE

$$$$
1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one
Actelion Java MolfileCreator 1.0

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.7715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.1934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    1.3380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    2.3144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -2.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -1.8925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -0.4098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    3.0979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    4.6409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    2.3988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    5.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    3.1823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    6.9674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    4.7253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    2.4832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    7.7509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    7.7509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    3.2667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    6.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    9.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    8.5344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    4.8097   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    7.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    9.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    9.3179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1843    4.8820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    6.3526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    4.8820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    8.1246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   10.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   10.1015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567    6.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567    3.4837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273    4.9543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353    8.9081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526   11.4395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   10.8850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1733    9.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906   12.2230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7278   11.6685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   12.4521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   10.4752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0286   13.0066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one

>  <INPUT>
DTXSID20896164

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896164

>  <PREFERRED_NAME>
1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one

>  <CASRN>
1335496-60-0

>  <INCHIKEY>
ORKNYFGKPMRLBL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one

>  <SMILES>
CC(C)(C)[Si](C)(C)OCC1=CC(=CC(CO[Si](C)(C)C(C)(C)C)=C1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H37F13O3Si2/c1-20(2,3)44(7,8)42-14-16-11-17(15-43-45(9,10)21(4,5)6)13-18(12-16)19(41)22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h11-13H,14-15H2,1-10H3

>  <MOLECULAR_FORMULA>
C27H37F13O3Si2

>  <AVERAGE_MASS>
712.739

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
712.20736424

>  <MOL_FILE>
MOL_FILE

$$$$
1-[3-Methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.2318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.0129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    0.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    2.2447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -0.7076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    0.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    2.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   -0.4758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465    1.1589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737    0.0366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2352    0.1098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711   -1.3053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1623    1.3785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7841   -1.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398   -2.0861   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6130   -3.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4053   -4.1965   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9671   -4.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
1-[3-Methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one

>  <INPUT>
DTXSID90370986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90370986

>  <PREFERRED_NAME>
1-[3-Methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one

>  <CASRN>
31164-13-3

>  <INCHIKEY>
CFZPILZXWJKGJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[3-Methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one

>  <SMILES>
CC(=O)N1CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=C)C1

>  <INCHI_STRING>
InChI=1S/C12H12F9NO/c1-6-4-22(7(2)23)5-8(6)3-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,1,3-5H2,2H3

>  <MOLECULAR_FORMULA>
C12H12F9NO

>  <AVERAGE_MASS>
357.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.077517477

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-((Perfluorooctyl)ethyl)phenylmethoxycarbonyloxy]pyrrolidine-2,5-dione
Actelion Java MolfileCreator 1.0

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -1.0176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    2.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.2084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.1876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    2.0229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    3.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    2.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    3.9968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    1.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9552    2.8321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    4.4014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127    1.4099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774    3.2367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.8060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6348    1.8145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995    3.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313    2.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1535    2.9915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0852    1.9371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5580    4.5117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5074    2.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9802    4.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9120    3.8619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3342    4.2665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2659    3.2121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6881    3.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0927    5.1370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6199    2.5624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0420    2.9669   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0964    2.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6060    4.4382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8635    0.5885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3469    2.8566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7846    5.8358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0527    4.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 32 33  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-((Perfluorooctyl)ethyl)phenylmethoxycarbonyloxy]pyrrolidine-2,5-dione

>  <INPUT>
DTXSID40454503

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40454503

>  <PREFERRED_NAME>
1-[4-((Perfluorooctyl)ethyl)phenylmethoxycarbonyloxy]pyrrolidine-2,5-dione

>  <CASRN>
556050-49-8

>  <INCHIKEY>
DLEHONFUGNNFOG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[({[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methoxy}carbonyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1

>  <INCHI_STRING>
InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-4H,5-9H2

>  <MOLECULAR_FORMULA>
C22H14F17NO5

>  <AVERAGE_MASS>
695.329

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
695.060051326

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]ethan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.6526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    0.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    1.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.2826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    0.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -1.9855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -1.9855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    0.2960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    1.8005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097   -1.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -3.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -3.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -4.1191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -5.5496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -6.2526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -6.2526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]ethan-1-one

>  <INPUT>
DTXSID10896330

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896330

>  <PREFERRED_NAME>
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]ethan-1-one

>  <CASRN>
353273-22-0

>  <INCHIKEY>
HJVLSXWSPYGSIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]ethan-1-one

>  <SMILES>
CC(=O)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O/c1-6(19)7-2-4-8(5-3-7)9(12,10(13,14)15)11(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F7O

>  <AVERAGE_MASS>
288.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one
Actelion Java MolfileCreator 1.0

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.3699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.2218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.7899   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -0.7158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -1.9377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.4317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -2.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    2.4560   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.7775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -3.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -2.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    3.2459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -1.4934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -4.0852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497   -3.5791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    4.8257   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.5301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6520   -2.2092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -4.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2197   -4.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    3.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0219   -2.9250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039   -5.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5896   -4.9985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    2.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3918   -3.6285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861   -6.2203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9596   -5.7143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    3.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3295   -6.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7618   -4.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2561   -6.9361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    2.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one

>  <INPUT>
DTXSID80896266

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896266

>  <PREFERRED_NAME>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one

>  <CASRN>
113584-36-4

>  <INCHIKEY>
OWZFIVLIZBBEEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one

>  <SMILES>
CCCCCC(=O)N1CCN(CC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H19F17N2O3S/c1-2-3-4-5-10(38)36-6-8-37(9-7-36)41(39,40)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3

>  <MOLECULAR_FORMULA>
C18H19F17N2O3S

>  <AVERAGE_MASS>
666.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
666.084492425

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]propan-1-one
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4220   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -2.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    1.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.1382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -3.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -3.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    3.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    4.7073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -4.2415   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    4.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    6.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -5.6635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    6.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    6.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    7.8456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -6.3623   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -6.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    7.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    7.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    9.4147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -7.7843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    9.4883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    9.4883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   10.9838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   11.0574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   11.0574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   12.5529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   14.1220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   12.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   12.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]propan-1-one

>  <INPUT>
DTXSID10896259

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896259

>  <PREFERRED_NAME>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]propan-1-one

>  <CASRN>
113584-34-2

>  <INCHIKEY>
YZKLWOAXLICVPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]propan-1-one

>  <SMILES>
CCC(=O)N1CCN(CC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H13F17N2O3S/c1-2-7(35)33-3-5-34(6-4-33)38(36,37)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C15H13F17N2O3S

>  <AVERAGE_MASS>
624.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
624.037542232

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanamine
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -5.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268  -10.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291  -10.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011  -11.6222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516  -11.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042  -11.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763  -13.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664  -13.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416  -15.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317  -15.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017  -15.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069  -17.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769  -17.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670  -18.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422  -19.5749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323  -20.2888   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanamine

>  <INPUT>
DTXSID00583368

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00583368

>  <PREFERRED_NAME>
1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanamine

>  <CASRN>
609816-23-1

>  <INCHIKEY>
MNOIHTZEQBURKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanamine

>  <SMILES>
NCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C17H12F17N/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-7,35H2

>  <MOLECULAR_FORMULA>
C17H12F17N

>  <AVERAGE_MASS>
553.263

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.069828161

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(Heptafluoropropyl)-1H-pyrrol-3-yl]ethan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -1.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -1.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -4.2693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -4.2693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -6.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -6.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -6.0295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -7.9644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -7.9644   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -4.4691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -6.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(Heptafluoropropyl)-1H-pyrrol-3-yl]ethan-1-one

>  <INPUT>
DTXSID60557803

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60557803

>  <PREFERRED_NAME>
1-[4-(Heptafluoropropyl)-1H-pyrrol-3-yl]ethan-1-one

>  <CASRN>
121103-97-7

>  <INCHIKEY>
BWOZUJHCNZSSLZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(Heptafluoropropyl)-1H-pyrrol-3-yl]ethan-1-one

>  <SMILES>
CC(=O)C1=CNC=C1C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F7NO/c1-4(18)5-2-17-3-6(5)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3

>  <MOLECULAR_FORMULA>
C9H6F7NO

>  <AVERAGE_MASS>
277.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
1-[4-(Tridecafluorohexyl)phenyl]pyridin-4(1H)-one
Actelion Java MolfileCreator 1.0

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.3845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -1.3845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -2.8445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.8445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -4.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -4.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -5.7646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -5.7646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -7.3001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -7.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -7.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -8.7601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -8.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -8.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286  -10.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174  -10.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257  -10.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419  -12.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012  -12.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552  -13.1150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307  -14.5750   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278  -15.2925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154  -15.2925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033  -16.7525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398  -16.7525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573  -17.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328  -18.9425   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
1-[4-(Tridecafluorohexyl)phenyl]pyridin-4(1H)-one

>  <INPUT>
DTXSID20838983

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20838983

>  <PREFERRED_NAME>
1-[4-(Tridecafluorohexyl)phenyl]pyridin-4(1H)-one

>  <CASRN>
821789-63-3

>  <INCHIKEY>
HNLQYAWUSZHFES-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[4-(Tridecafluorohexyl)phenyl]pyridin-4(1H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)N1C=CC(=O)C=C1

>  <INCHI_STRING>
InChI=1S/C17H8F13NO/c18-12(19,9-1-3-10(4-2-9)31-7-5-11(32)6-8-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-8H

>  <MOLECULAR_FORMULA>
C17H8F13NO

>  <AVERAGE_MASS>
489.236

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.039830001

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4267   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.3529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.4390   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.1439   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.2791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.7219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    0.2214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.7380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.2385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -1.8449   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.3444   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -2.3615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -1.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.2952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.1032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    3.6037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    4.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -3.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -3.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -1.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8717    0.3690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711   -1.1316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    1.8695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    3.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    4.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    5.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -2.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.7626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    4.8337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    6.3342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    6.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -1.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.6027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    0.0369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    8.2652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    6.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    7.6995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -1.1807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    1.4021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.8364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

>  <INPUT>
DTXSID40896722

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896722

>  <PREFERRED_NAME>
1-[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

>  <CASRN>
182505-69-7

>  <INCHIKEY>
JCQFXEGCFPAWHH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methanesulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13HF27O6S3/c14-2(15,8(26,27)28)5(20,21)11(35,36)47(41,42)1(48(43,44)12(37,38)6(22,23)3(16,17)9(29,30)31)49(45,46)13(39,40)7(24,25)4(18,19)10(32,33)34/h1H

>  <MOLECULAR_FORMULA>
C13HF27O6S3

>  <AVERAGE_MASS>
862.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
861.850411675

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,6-heptafluorohexan-2-ol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.8564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    2.2567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -0.4050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.7128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    3.1130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.4513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    2.5691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    3.9694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    1.3077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071    2.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.3077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    3.6338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299    2.9626   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    3.8306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    1.5044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    3.1362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219    0.8448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6142    4.0041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525   -0.6134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,6-heptafluorohexan-2-ol

>  <INPUT>
DTXSID00774092

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00774092

>  <PREFERRED_NAME>
1-[Bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,6-heptafluorohexan-2-ol

>  <CASRN>
189160-58-5

>  <INCHIKEY>
SLUCZPNDVUNDLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,6-heptafluorohexan-2-ol

>  <SMILES>
OCCN(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H16F7NO3/c11-8(12,9(13,14)10(15,16)17)5-7(21)6-18(1-3-19)2-4-20/h7,19-21H,1-6H2

>  <MOLECULAR_FORMULA>
C10H16F7NO3

>  <AVERAGE_MASS>
331.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.10184052

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.7798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.1286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -0.4426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.5596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.8957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    2.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -0.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    0.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751    1.5912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.4110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930    0.3688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8728   -0.8536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    1.7177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4418    1.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2216   -0.0738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7779    2.4974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7907    1.9284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1395    1.2645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4883    0.6112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9193    2.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4756    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

>  <INPUT>
DTXSID90375113

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90375113

>  <PREFERRED_NAME>
1-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

>  <CASRN>
330562-45-3

>  <INCHIKEY>
JPQGQPTZDXLRAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

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

>  <INCHI_STRING>
InChI=1S/C6BrF13O3/c7-5(16,17)22-3(12,13)1(8,9)21-2(10,11)4(14,15)23-6(18,19)20

>  <MOLECULAR_FORMULA>
C6BrF13O3

>  <AVERAGE_MASS>
446.946

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.882323

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Chloro(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    1.6362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.6362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    3.9196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    2.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    5.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    4.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    3.5044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    6.0686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    5.5069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    7.0698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    8.6328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    7.1431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    7.1431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Chloro(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID90896474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896474

>  <PREFERRED_NAME>
1-[Chloro(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <CASRN>
87136-79-6

>  <INCHIKEY>
FDGTYOXMAQGBCV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Chloro(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C4ClF9O2/c5-3(10,11)15-1(6,7)2(8,9)16-4(12,13)14

>  <MOLECULAR_FORMULA>
C4ClF9O2

>  <AVERAGE_MASS>
286.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.9443104

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -4.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -4.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.7361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -5.7361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -7.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -8.6418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -8.6418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139  -10.8836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162  -10.8836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914  -12.3364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816  -13.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515  -13.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567  -14.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718  -12.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266  -14.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884  -12.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol

>  <INPUT>
DTXSID20895950

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895950

>  <PREFERRED_NAME>
1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol

>  <CASRN>
125672-20-0

>  <INCHIKEY>
JUWKOBUPPPSOGZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol

>  <SMILES>
CC(C)N(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

>  <INCHI_STRING>
InChI=1/C14H18F13NO/c1-6(2)28(7(3)4)5-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-8,29H,5H2,1-4H3

>  <MOLECULAR_FORMULA>
C14H18F13NO

>  <AVERAGE_MASS>
463.283

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.118080323

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Difluoro(iodo)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.3613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.1485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.6583   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.4503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.2252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    3.8240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    3.2547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    2.0296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    4.6284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    4.0468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    5.6308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    7.2148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    5.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Difluoro(iodo)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID50896475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896475

>  <PREFERRED_NAME>
1-[Difluoro(iodo)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <CASRN>
138370-72-6

>  <INCHIKEY>
HWWASZGFIYQTSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Difluoro(iodo)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C4F9IO2/c5-1(6,15-3(9,10)11)2(7,8)16-4(12,13)14

>  <MOLECULAR_FORMULA>
C4F9IO2

>  <AVERAGE_MASS>
377.932

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.87993

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Difluoro(pentafluoroethoxy)methoxy]-1,2,2-trifluoroethene
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.9044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.5702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -0.5402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.2764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    1.6707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902   -0.9672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488    1.9094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    2.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Difluoro(pentafluoroethoxy)methoxy]-1,2,2-trifluoroethene

>  <INPUT>
DTXSID80573540

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80573540

>  <PREFERRED_NAME>
1-[Difluoro(pentafluoroethoxy)methoxy]-1,2,2-trifluoroethene

>  <CASRN>
346662-93-9

>  <INCHIKEY>
RPVHAQMBUQOLBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Difluoro(pentafluoroethoxy)methoxy]-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C5F10O2/c6-1(7)2(8)16-5(14,15)17-4(12,13)3(9,10)11

>  <MOLECULAR_FORMULA>
C5F10O2

>  <AVERAGE_MASS>
282.037

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.97386087

>  <MOL_FILE>
MOL_FILE

$$$$
1-[Difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -2.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.7038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -0.6437   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.1767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.5776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -1.0728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.9970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    0.2777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -0.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287    1.6785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -0.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1-[Difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene

>  <INPUT>
DTXSID40825830

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40825830

>  <PREFERRED_NAME>
1-[Difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene

>  <CASRN>
700874-87-9

>  <INCHIKEY>
PODVJTKDNVRRMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C4F8O2/c5-1(6)2(7)13-4(11,12)14-3(8,9)10

>  <MOLECULAR_FORMULA>
C4F8O2

>  <AVERAGE_MASS>
232.029

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
231.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
1-[[[[4-(2-(Perfluorobutyl)-1-ethyl)phenyl]methoxy]carbonyl]oxy]-2,5-pyrrolidinedione
Actelion Java MolfileCreator 1.0

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -2.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -1.3309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.2178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.7344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -1.2583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -2.6618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187   -1.1857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -2.5892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -1.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417    0.2299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    0.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769   -0.8953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769    1.6455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9256   -0.8227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9256    1.7181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7120    0.5203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2607    0.5929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0351    1.9359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5838    2.0085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3702    0.8106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3702    3.3515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6806    4.6945   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3823    6.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2892    4.9244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8947    6.4973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3781    7.1506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3938    3.9201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0472    6.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 20 21  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
1-[[[[4-(2-(Perfluorobutyl)-1-ethyl)phenyl]methoxy]carbonyl]oxy]-2,5-pyrrolidinedione

>  <INPUT>
DTXSID30893407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893407

>  <PREFERRED_NAME>
1-[[[[4-(2-(Perfluorobutyl)-1-ethyl)phenyl]methoxy]carbonyl]oxy]-2,5-pyrrolidinedione

>  <CASRN>
825635-46-9

>  <INCHIKEY>
ZCRHOADSHVJCKU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[({[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phenyl]methoxy}carbonyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1

>  <INCHI_STRING>
InChI=1S/C18H14F9NO5/c19-15(20,16(21,22)17(23,24)18(25,26)27)8-7-10-1-3-11(4-2-10)9-32-14(31)33-28-12(29)5-6-13(28)30/h1-4H,5-9H2

>  <MOLECULAR_FORMULA>
C18H14F9NO5

>  <AVERAGE_MASS>
495.298

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.072826022

>  <MOL_FILE>
MOL_FILE

$$$$
1-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.9454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.3662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.2514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -1.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    1.0601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    0.3825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746   -0.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    1.7815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.8853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <INPUT>
DTXSID60381140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60381140

>  <PREFERRED_NAME>
1-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

>  <CASRN>
87136-78-5

>  <INCHIKEY>
GCVSMPDTTNOVDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C4BrF9O2/c5-3(10,11)15-1(6,7)2(8,9)16-4(12,13)14

>  <MOLECULAR_FORMULA>
C4BrF9O2

>  <AVERAGE_MASS>
330.932

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.893796

>  <MOL_FILE>
MOL_FILE

$$$$
1-bromo-1h,1h,2h,2h-perfluorooctane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.3169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    3.1180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    0.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    3.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    3.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    2.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    5.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    4.9369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    5.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    3.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    6.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-bromo-1h,1h,2h,2h-perfluorooctane

>  <INPUT>
DTXSID90382600

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382600

>  <PREFERRED_NAME>
1-bromo-1h,1h,2h,2h-perfluorooctane

>  <CASRN>
161583-34-2

>  <INCHIKEY>
AJIHCPVPJZKWAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4BrF13

>  <AVERAGE_MASS>
427.003

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.928879

>  <MOL_FILE>
MOL_FILE

$$$$
1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    2.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    3.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    2.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    4.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    5.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.9368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    6.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    5.3125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    4.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    6.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    6.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    6.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    4.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    7.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

>  <INPUT>
DTXSID00371287

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00371287

>  <PREFERRED_NAME>
1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

>  <CASRN>
128454-94-4

>  <INCHIKEY>
KVLSPRHWDKLGCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H

>  <MOLECULAR_FORMULA>
C8H2BrF13

>  <AVERAGE_MASS>
424.987

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.913229

>  <MOL_FILE>
MOL_FILE

$$$$
1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one
Actelion Java MolfileCreator 1.0

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -1.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.7120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.3528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.5987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    0.0356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -2.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -3.2751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -2.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -1.8749   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -4.1651   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -4.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -4.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -6.2892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -6.2892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -6.9655   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -8.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -9.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -8.2590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683  -10.5373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -8.9353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800  -11.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -8.4014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916  -10.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -9.5643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273  -10.7746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <INPUT>
DTXSID00896268

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896268

>  <PREFERRED_NAME>
1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <CASRN>
546063-97-2

>  <INCHIKEY>
CEOUNYCXGKQTNL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCN(CC2=CC=C3OCOC3=C2)CC1

>  <INCHI_STRING>
InChI=1S/C16H15F7N2O3/c17-14(18,15(19,20)16(21,22)23)13(26)25-5-3-24(4-6-25)8-10-1-2-11-12(7-10)28-9-27-11/h1-2,7H,3-6,8-9H2

>  <MOLECULAR_FORMULA>
C16H15F7N2O3

>  <AVERAGE_MASS>
416.296

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
416.097089492

>  <MOL_FILE>
MOL_FILE

$$$$
1-{Difluoro[(trifluoroethenyl)oxy]methoxy}-1,2,2-trifluoroethene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -1.2106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.4212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.1372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -2.3478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -2.2745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -0.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -3.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -2.2011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -3.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -4.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -3.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4403   -4.5489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4403   -1.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
1-{Difluoro[(trifluoroethenyl)oxy]methoxy}-1,2,2-trifluoroethene

>  <INPUT>
DTXSID00896607

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896607

>  <PREFERRED_NAME>
1-{Difluoro[(trifluoroethenyl)oxy]methoxy}-1,2,2-trifluoroethene

>  <CASRN>
13845-92-6

>  <INCHIKEY>
GLHFHOMOSBNTAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{Difluoro[(trifluoroethenyl)oxy]methoxy}-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C5F8O2/c6-1(7)3(10)14-5(12,13)15-4(11)2(8)9

>  <MOLECULAR_FORMULA>
C5F8O2

>  <AVERAGE_MASS>
244.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
1-{[1-(1,2-Dibromo-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy}-1,1,2,2,3,3,3-heptafluoropropane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.6902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -1.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.6539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.4410   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    1.9981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    2.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411    3.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411    0.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    2.1434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    2.2160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    0.7387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    3.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353    0.0363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    5.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    4.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411    3.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2224    1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7329   -1.1625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -0.6539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5665    0.6902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0771   -1.8528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236   -1.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4677   -2.0586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9107   -0.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4212   -2.5551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
1-{[1-(1,2-Dibromo-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy}-1,1,2,2,3,3,3-heptafluoropropane

>  <INPUT>
DTXSID00896748

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896748

>  <PREFERRED_NAME>
1-{[1-(1,2-Dibromo-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy}-1,1,2,2,3,3,3-heptafluoropropane

>  <CASRN>
115783-72-7

>  <INCHIKEY>
HMHOHHNZGMYVFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{[1-(1,2-Dibromo-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy}-1,1,2,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1/C8Br2F16O2/c9-3(14,15)4(10,16)28-8(25,26)2(13,6(20,21)22)27-7(23,24)1(11,12)5(17,18)19

>  <MOLECULAR_FORMULA>
C8Br2F16O2

>  <AVERAGE_MASS>
591.868

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.800956

>  <MOL_FILE>
MOL_FILE

$$$$
10,10-Diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.7832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    2.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    1.5664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    2.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    1.1567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    3.6870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    3.1327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    1.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    4.4702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872    3.9159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703    2.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    5.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    4.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    3.5062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    6.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3620    5.4823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1452    4.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752    6.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6994    6.2654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4826    5.0726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0006    7.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0369    7.0486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1092    8.5909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4466    9.3741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9163    9.3741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5189   10.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9886   10.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8563   11.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7958   11.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
10,10-Diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <INPUT>
DTXSID90895705

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895705

>  <PREFERRED_NAME>
10,10-Diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <CASRN>
133377-48-7

>  <INCHIKEY>
IHGUGSBDMLHOJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
10,10-Diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <SMILES>
CCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C14H13F17O2/c1-3-32-6(33-4-2)5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H13F17O2

>  <AVERAGE_MASS>
536.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
536.06440843

>  <MOL_FILE>
MOL_FILE

$$$$
10-(Ethenesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.1071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    2.3372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.8872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    5.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    5.5099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    5.5099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    6.9873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    7.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    7.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    8.5373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    8.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   10.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   10.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   10.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   11.6374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   11.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   11.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   13.1875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   13.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   13.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   14.7375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   16.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   14.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   14.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
10-(Ethenesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <INPUT>
DTXSID90895947

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895947

>  <PREFERRED_NAME>
10-(Ethenesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <CASRN>
93345-48-3

>  <INCHIKEY>
RGCCJICFTWQWSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
10-(Ethenesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H7F17O2S/c1-2-32(30,31)4-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C12H7F17O2S

>  <AVERAGE_MASS>
538.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.98952941

>  <MOL_FILE>
MOL_FILE

$$$$
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    1.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    3.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.4761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    2.5319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.9169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    1.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    3.3326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    4.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017    2.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    5.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569    2.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    4.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120    3.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405    6.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    5.7347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    4.4796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956    7.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515    6.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066    7.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223    5.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508    7.9204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <INPUT>
DTXSID30382003

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382003

>  <PREFERRED_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <CASRN>
21652-57-3

>  <INCHIKEY>
TWWJQNJBBMHHAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10H4BrF17/c11-2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4BrF17

>  <AVERAGE_MASS>
527.019

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
525.922492

>  <MOL_FILE>
MOL_FILE

$$$$
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodecane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.1707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -1.0952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -2.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -2.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -0.6546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -3.7261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -2.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -0.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -3.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614   -2.1148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -0.5035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -3.5751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217   -2.0393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   -0.4280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   -3.4995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819   -1.9638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064   -0.3525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064   -3.4240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1422   -1.8882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024   -1.8127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0666   -0.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0666   -3.3485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodecane

>  <INPUT>
DTXSID20895213

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895213

>  <PREFERRED_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodecane

>  <CASRN>
181997-60-4

>  <INCHIKEY>
YRVYJBQNWNWCQB-UHFFFAOYSA-N

>  <IUPAC_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10H8BrF13/c11-4-2-1-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8BrF13

>  <AVERAGE_MASS>
455.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.960179

>  <MOL_FILE>
MOL_FILE

$$$$
10-Bromo-1,1,1,2,2,3,3,4,4-nonafluorodecane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.1308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    0.9377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    0.2617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    1.0686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    0.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    1.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    2.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -0.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    2.0063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117    3.4019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055    0.7414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834    2.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    1.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482    3.6200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130    4.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351    2.3552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413    5.0157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
10-Bromo-1,1,1,2,2,3,3,4,4-nonafluorodecane

>  <INPUT>
DTXSID70627107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70627107

>  <PREFERRED_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4-nonafluorodecane

>  <CASRN>
457603-91-7

>  <INCHIKEY>
JNJQXCNNGSJWOS-UHFFFAOYSA-N

>  <IUPAC_NAME>
10-Bromo-1,1,1,2,2,3,3,4,4-nonafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10H12BrF9/c11-6-4-2-1-3-5-7(12,13)8(14,15)9(16,17)10(18,19)20/h1-6H2

>  <MOLECULAR_FORMULA>
C10H12BrF9

>  <AVERAGE_MASS>
383.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.997867

>  <MOL_FILE>
MOL_FILE

$$$$
10:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    1.6198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -1.3297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    1.6923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.2571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.2176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    1.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -1.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    0.2901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.8374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615   -1.1121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7362    0.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087    1.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087   -1.0396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2835    0.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560    1.9824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560   -0.9670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8307    0.5077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032    2.0549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032   -0.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3779    0.5802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4505    2.1275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4505   -0.8220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9252    0.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9977    2.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9977   -0.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4724    0.7253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5450    2.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5450   -0.6769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0197    0.7978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8054   -0.3989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
10:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID00380056

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00380056

>  <PREFERRED_NAME>
10:1 Fluorotelomer alcohol

>  <CASRN>
307-46-0

>  <INCHIKEY>
MPAMAEMOVKLPRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H3F21O/c12-2(13,1-33)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h33H,1H2

>  <MOLECULAR_FORMULA>
C11H3F21O

>  <AVERAGE_MASS>
550.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.98485614

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.7868   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.1983   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.3436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.6899   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -2.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -2.2514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -3.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -0.7020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -2.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -3.5829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -0.6294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710   -2.1061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436   -3.5102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436   -0.5568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -2.0335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3929   -3.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3929   -0.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8696   -1.9609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9423   -3.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9423   -0.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4190   -1.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4916   -3.2924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4916   -0.3389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9683   -1.8156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0410   -3.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0410   -0.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5177   -1.7430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5903   -3.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5903   -0.1937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0670   -1.6704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1397   -3.0745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1397   -0.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6164   -1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1657   -1.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6890   -3.0019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6890   -0.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
10:2 Fluorotelomer dihydrogen phosphate

>  <INPUT>
DTXSID20206380

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20206380

>  <PREFERRED_NAME>
10:2 Fluorotelomer dihydrogen phosphate

>  <CASRN>
57678-05-4

>  <INCHIKEY>
MCYKSXMNSXNCIY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F21O4P/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)

>  <MOLECULAR_FORMULA>
C12H6F21O4P

>  <AVERAGE_MASS>
644.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
643.966837094

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer iodide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.1651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.0900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.5137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -2.5432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.0148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.5888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -0.9396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521    0.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -2.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -0.8645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    0.7392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -2.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586    0.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -2.2426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871   -0.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119    0.8895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119   -2.1674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404   -0.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    0.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652   -2.0922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7937   -0.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185    1.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185   -2.0171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2469   -0.4886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    1.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718   -1.9419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7002   -0.4134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535   -0.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6251    1.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6251   -1.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
10:2 Fluorotelomer iodide

>  <INPUT>
DTXSID1062124

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1062124

>  <PREFERRED_NAME>
10:2 Fluorotelomer iodide

>  <CASRN>
2043-54-1

>  <INCHIKEY>
HVWXRMINOYZYCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodododecane

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

>  <INCHI_STRING>
InChI=1S/C12H4F21I/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4F21I

>  <AVERAGE_MASS>
674.035

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
673.90224

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer methacrylate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    1.6715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -1.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.7463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    0.2245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.2224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.2994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -1.1476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.8960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    0.3742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598    1.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816    0.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.9979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    2.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    0.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537   -0.9230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    2.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.5987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006   -0.8482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006    2.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224    0.6736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475   -0.7734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    2.2702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4693    0.7484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3945   -0.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3945    2.3450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9162    0.8233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.2078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0741    2.2827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7851    3.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9868    5.0518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2321    3.7421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9431    5.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9431    2.5072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Molecule Name>
10:2 Fluorotelomer methacrylate

>  <INPUT>
DTXSID6062204

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6062204

>  <PREFERRED_NAME>
10:2 Fluorotelomer methacrylate

>  <CASRN>
2144-54-9

>  <INCHIKEY>
FQHLOOOXLDQLPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H9F21O2/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C16H9F21O2

>  <AVERAGE_MASS>
632.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
632.026720953

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer phosphate diester
Actelion Java MolfileCreator 1.0

 71 70  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.3733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.6652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.7940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.2446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.5365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.9227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    1.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -0.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    1.0515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873    1.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -0.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667   -0.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -0.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    1.8454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607    0.9656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -1.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -1.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    3.2188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    0.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    2.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0340    0.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748   -2.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6134   -1.7381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182    4.0127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3773    1.3948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9567    3.4334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073   -0.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9482   -2.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9867   -2.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    4.8067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219    2.1888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013    4.2273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7807   -1.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3215   -3.6479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3601   -3.0686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    5.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772    2.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4459    5.0213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1540   -1.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6949   -4.3131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7334   -3.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1111    3.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.3946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6905    5.8152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5274   -2.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0682   -4.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1067   -4.3990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3557    4.5706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965    7.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9351    6.6092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9007   -3.0256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4415   -5.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4801   -5.0642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6003    5.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1411    7.9825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1797    7.4032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2740   -3.6909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8149   -6.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8534   -5.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243    8.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8556    6.1586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3857    8.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2268   -6.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6474   -4.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1882   -6.9847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
M  END
>  <Molecule Name>
10:2 Fluorotelomer phosphate diester

>  <INPUT>
DTXSID30172360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30172360

>  <PREFERRED_NAME>
10:2 Fluorotelomer phosphate diester

>  <CASRN>
1895-26-7

>  <INCHIKEY>
FHENBBPEACDTCF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H9F42O4P/c25-5(26,7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)63)1-3-69-71(67,68)70-4-2-6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(64,65)66/h1-4H2,(H,67,68)

>  <MOLECULAR_FORMULA>
C24H9F42O4P

>  <AVERAGE_MASS>
1190.239

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1189.956778614

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer sulfonamide betaine
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5797   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4316   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.0740   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    1.5180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -1.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    2.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.5060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -2.5053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.9996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434    2.9619   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    0.5800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -2.4312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -0.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    3.0359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174    4.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174    1.5303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -2.3572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -0.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7252    4.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    0.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -0.7775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0218    5.7757   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3049    4.4799   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2189    0.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2189   -2.2091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   -0.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505    0.8762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505   -2.1350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561   -0.6294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0821    0.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0821   -2.0610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5877   -0.5554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5136    1.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5136   -1.9869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -0.4813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9452    1.0984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9452   -1.9129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4508   -0.4073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824   -0.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3768    1.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3768   -1.8388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  2  14   1  29  -1
M  END
>  <Molecule Name>
10:2 Fluorotelomer sulfonamide betaine

>  <INPUT>
DTXSID90880434

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880434

>  <PREFERRED_NAME>
10:2 Fluorotelomer sulfonamide betaine

>  <CASRN>
34455-35-1

>  <INCHIKEY>
OLIPKLFYFITKBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
[{3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)amino]propyl}(dimethyl)azaniumyl]acetate

>  <SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C19H19F21N2O4S/c1-42(2,8-9(43)44)6-3-5-41-47(45,46)7-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h41H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C19H19F21N2O4S

>  <AVERAGE_MASS>
770.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
770.073019697

>  <MOL_FILE>
MOL_FILE

$$$$
10:2 Fluorotelomer sulfonic acid
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5948   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.0748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.0748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -3.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -3.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -3.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -5.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -4.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -6.4914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -6.4167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -6.4167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -7.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -7.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -7.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -9.3820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -9.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -9.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063  -10.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610  -10.7526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011  -10.7526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811  -12.2726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358  -12.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759  -12.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558  -13.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105  -13.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506  -13.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306  -15.1632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853  -15.0885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254  -15.0885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053  -16.6085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801  -18.0539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600  -16.5338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002  -16.5338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
10:2 Fluorotelomer sulfonic acid

>  <INPUT>
DTXSID50892578

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50892578

>  <PREFERRED_NAME>
10:2 Fluorotelomer sulfonic acid

>  <CASRN>
120226-60-0

>  <INCHIKEY>
AJMAYLFJZQYRHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)

>  <MOLECULAR_FORMULA>
C12H5F21O3S

>  <AVERAGE_MASS>
628.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
627.962406618

>  <MOL_FILE>
MOL_FILE

$$$$
11,12-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    3.0463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.8349   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    3.1209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.0870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    3.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.1616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    1.6786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    3.2701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    0.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204    1.7532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    3.3447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    0.3108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    1.8278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8050    1.9024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    3.4939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    1.9770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727    3.5685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727    0.5347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897    2.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150    3.6431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150    0.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1320    2.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5743    2.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0574    3.7177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0574    0.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
11,12-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <INPUT>
DTXSID40895351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895351

>  <PREFERRED_NAME>
11,12-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <CASRN>
214358-54-0

>  <INCHIKEY>
VQQUFCBIFOJLEP-UHFFFAOYSA-N

>  <IUPAC_NAME>
11,12-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

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

>  <INCHI_STRING>
InChI=1/C12H3Br2F21/c13-1-2(14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h2H,1H2

>  <MOLECULAR_FORMULA>
C12H3Br2F21

>  <AVERAGE_MASS>
705.93

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
703.826618

>  <MOL_FILE>
MOL_FILE

$$$$
11-(Nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene
Actelion Java MolfileCreator 1.0

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    2.7381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    3.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.6005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.0023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    4.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    2.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    4.3473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.9215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.4323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    5.0679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    3.5787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    5.5482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    4.4914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -0.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    1.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    0.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    4.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    5.6924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -0.7686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203    1.5852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.0961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    1.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -0.9367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8060   -0.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Molecule Name>
11-(Nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene

>  <INPUT>
DTXSID00896723

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896723

>  <PREFERRED_NAME>
11-(Nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene

>  <CASRN>
267648-90-8

>  <INCHIKEY>
QJNFXQRNAOKHEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
11-(Nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1SC2C3=C(C=CC=C3)C1C1=C2C=CC=C1

>  <INCHI_STRING>
InChI=1/C19H11F9S/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-13-9-5-1-3-7-11(9)14(29-15)12-8-4-2-6-10(12)13/h1-8,13-15H

>  <MOLECULAR_FORMULA>
C19H11F9S

>  <AVERAGE_MASS>
442.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
442.043774995

>  <MOL_FILE>
MOL_FILE

$$$$
11-(Perfluoro-n-octyl)undec-10-en-1-ol
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.4593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -1.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -0.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -3.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.1872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -3.7737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -3.2013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -4.4309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.8445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -3.8585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -5.0882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -4.5157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -5.7454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -3.1589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4838   -5.1730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   -6.4026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2683   -3.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -5.8408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6251   -4.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -7.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1975   -6.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5544   -5.7136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9112   -6.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2681   -5.5864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6249   -6.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9817   -5.4698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3386   -6.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6954   -5.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0523   -5.9998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4091   -5.2154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7660   -5.8726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1228   -5.0882   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
11-(Perfluoro-n-octyl)undec-10-en-1-ol

>  <INPUT>
DTXSID10880219

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880219

>  <PREFERRED_NAME>
11-(Perfluoro-n-octyl)undec-10-en-1-ol

>  <CASRN>
15364-19-9

>  <INCHIKEY>
MUCVGEGAZDOIDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadec-10-en-1-ol

>  <SMILES>
OCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H21F17O/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8,10,37H,1-7,9,11H2

>  <MOLECULAR_FORMULA>
C19H21F17O

>  <AVERAGE_MASS>
588.349

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
588.132094067

>  <MOL_FILE>
MOL_FILE

$$$$
11-(Perfluorohexyl)-10-undecen-1-ol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -2.6452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -2.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189   -0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -2.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -4.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -3.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -4.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -2.0060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -4.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -5.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -2.6893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -4.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282   -3.9678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5067   -4.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853   -3.8356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638   -4.5189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3423   -3.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6208   -4.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8994   -3.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   -4.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4564   -3.4388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   -4.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0135   -3.3065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
11-(Perfluorohexyl)-10-undecen-1-ol

>  <INPUT>
DTXSID00895579

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895579

>  <PREFERRED_NAME>
11-(Perfluorohexyl)-10-undecen-1-ol

>  <CASRN>
117543-54-1

>  <INCHIKEY>
OCVCPUQNCRNBAZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadec-10-en-1-ol

>  <SMILES>
OCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H21F13O/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h8,10,31H,1-7,9,11H2

>  <MOLECULAR_FORMULA>
C17H21F13O

>  <AVERAGE_MASS>
488.333

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
488.138481415

>  <MOL_FILE>
MOL_FILE

$$$$
11-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.6582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.7007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.3164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.5479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -3.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -0.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -2.6328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -1.2739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -3.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943   -3.2910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799   -1.9321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -4.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532   -3.9598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -2.6009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -5.1913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5120   -4.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2976   -3.2591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -5.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8709   -5.2762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6565   -3.9173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2127   -6.5077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2298   -5.9344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5886   -5.1488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9475   -5.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3064   -5.0214   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6652   -5.6796   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0241   -6.3378   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  2  30   1  31  -1
M  END
>  <Molecule Name>
11-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane

>  <INPUT>
DTXSID60464260

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60464260

>  <PREFERRED_NAME>
11-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane

>  <CASRN>
852527-61-8

>  <INCHIKEY>
GYAWTXGPAGMMFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
11-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C11H6F17N3/c12-4(13,2-1-3-30-31-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3H2

>  <MOLECULAR_FORMULA>
C11H6F17N3

>  <AVERAGE_MASS>
503.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.029025976

>  <MOL_FILE>
MOL_FILE

$$$$
11-Chloroperfluoro-3-oxaundecanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.6574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -1.8874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.6998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -1.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -2.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.0318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -3.2127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -0.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -2.6508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -1.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -3.8807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -3.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706   -1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1180   -4.5381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432   -3.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9278   -2.6190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -5.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5004   -4.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2850   -3.2764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430   -5.8635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8576   -5.3016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6422   -3.9444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002   -6.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2148   -5.9589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5720   -5.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3566   -6.4043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -3.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9292   -4.3897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2864   -3.6051   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7138   -5.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2612   -3.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6436   -2.8204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0710   -4.8350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6184   -2.2479   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
M  END
>  <Molecule Name>
11-Chloroperfluoro-3-oxaundecanesulfonyl fluoride

>  <INPUT>
DTXSID80510950

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80510950

>  <PREFERRED_NAME>
11-Chloroperfluoro-3-oxaundecanesulfonyl fluoride

>  <CASRN>
73606-15-2

>  <INCHIKEY>
UQBUBNOZWZCKIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(8-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl)oxy]-1,1,2,2-tetrafluoroethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C10ClF21O3S/c11-7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)35-9(28,29)10(30,31)36(32,33)34

>  <MOLECULAR_FORMULA>
C10ClF21O3S

>  <AVERAGE_MASS>
634.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
633.8921342

>  <MOL_FILE>
MOL_FILE

$$$$
11-H-Perfluoroundecanoic acid
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -1.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.9433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    2.0554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.7474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -2.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -3.1766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -2.3669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -3.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -4.4098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -3.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -5.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -5.6431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -4.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -6.3656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -6.8763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -6.0666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -7.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -8.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -7.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -8.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -9.3428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -8.5331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890  -10.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320  -10.5761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -9.7664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987  -11.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417  -11.8094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192  -13.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362  -11.7346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
11-H-Perfluoroundecanoic acid

>  <INPUT>
DTXSID5061954

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5061954

>  <PREFERRED_NAME>
11-H-Perfluoroundecanoic acid

>  <CASRN>
1765-48-6

>  <INCHIKEY>
MMYNPHSPRPZSSN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)

>  <MOLECULAR_FORMULA>
C11H2F20O2

>  <AVERAGE_MASS>
546.103

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.973542564

>  <MOL_FILE>
MOL_FILE

$$$$
11:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.8000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    2.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    1.6000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.9837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    0.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    3.7837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    3.2000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    4.5837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    3.9999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    5.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    2.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    4.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    6.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945    3.5459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783    5.5999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783    6.9837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485    4.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    6.3999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    5.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323    7.7837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863    7.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566    5.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863    8.5837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5404    7.9999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106    6.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7404    9.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7944    8.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4647    7.5458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944   10.1836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0484    9.5999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3025    8.9296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
11:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID80375107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80375107

>  <PREFERRED_NAME>
11:1 Fluorotelomer alcohol

>  <CASRN>
423-65-4

>  <INCHIKEY>
SHTZQFTXUMCALC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H3F23O/c13-2(14,1-36)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h36H,1H2

>  <MOLECULAR_FORMULA>
C12H3F23O

>  <AVERAGE_MASS>
600.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.981662466

>  <MOL_FILE>
MOL_FILE

$$$$
12,12,13,13,14,14,15,15,15-Nonafluoropentadecan-1-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.8699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.6933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -2.5212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.9540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114   -0.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -3.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -1.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273   -3.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -3.2566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -2.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -3.1305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7573   -2.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1020   -3.0045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4466   -2.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7913   -2.8784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1359   -2.1010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4806   -2.7524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8253   -1.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1699   -2.6263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5146   -1.8489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecan-1-ol

>  <INPUT>
DTXSID00627110

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00627110

>  <PREFERRED_NAME>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecan-1-ol

>  <CASRN>
36096-97-6

>  <INCHIKEY>
SUBCOGZKZCCKOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecan-1-ol

>  <SMILES>
OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H23F9O/c16-12(17,13(18,19)14(20,21)15(22,23)24)10-8-6-4-2-1-3-5-7-9-11-25/h25H,1-11H2

>  <MOLECULAR_FORMULA>
C15H23F9O

>  <AVERAGE_MASS>
390.334

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
390.160518828

>  <MOL_FILE>
MOL_FILE

$$$$
12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoyl chloride
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.7142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.1655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    0.1382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.3110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    0.4607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -0.2189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0443    0.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2999   -0.0806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5554    0.7718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    0.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    0.9445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7346   -0.3110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026    2.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3220    1.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    0.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4581    3.1907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5776    2.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2342    1.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7137    4.0546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8331    3.5132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887    4.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5358    2.2577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9807    4.9070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoyl chloride

>  <INPUT>
DTXSID80895491

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895491

>  <PREFERRED_NAME>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoyl chloride

>  <CASRN>
118624-68-3

>  <INCHIKEY>
HDQATQLPXACQSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C15H20ClF9O/c16-11(26)9-7-5-3-1-2-4-6-8-10-12(17,18)13(19,20)14(21,22)15(23,24)25/h1-10H2

>  <MOLECULAR_FORMULA>
C15H20ClF9O

>  <AVERAGE_MASS>
422.76

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.1058964

>  <MOL_FILE>
MOL_FILE

$$$$
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecan-1-ol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -2.6452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -2.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189   -0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -2.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -4.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -3.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -4.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -2.0060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -4.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -5.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -2.6893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -4.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282   -3.9678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5067   -4.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853   -3.8356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638   -4.5189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3423   -3.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6208   -4.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8994   -3.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   -4.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4564   -3.4388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   -4.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0135   -3.3065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecan-1-ol

>  <INPUT>
DTXSID80895411

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895411

>  <PREFERRED_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecan-1-ol

>  <CASRN>
134052-01-0

>  <INCHIKEY>
LUTLJOIFXGWROU-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecan-1-ol

>  <SMILES>
OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H23F13O/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,1-11H2

>  <MOLECULAR_FORMULA>
C17H23F13O

>  <AVERAGE_MASS>
490.349

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
490.15413148

>  <MOL_FILE>
MOL_FILE

$$$$
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecanoyl chloride
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -0.6682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -2.0486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.1534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.4930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    0.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277   -0.3067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533    0.5149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2788   -0.1315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6043    0.6902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9299    0.0438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2554    0.8654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5810    0.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9065    1.0407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7281   -0.1534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2602    2.3663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2320    1.8623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0537    0.6682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6076    3.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5576    2.6839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3792    1.4899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8674    4.0095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8831    3.5056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7047    2.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2368    4.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2087    4.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0303    3.1331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5623    5.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5342    5.1488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8598    5.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3558    3.9547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8988    6.4743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecanoyl chloride

>  <INPUT>
DTXSID80895577

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895577

>  <PREFERRED_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecanoyl chloride

>  <CASRN>
118624-66-1

>  <INCHIKEY>
CLTPPAJDTWVGMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C17H20ClF13O/c18-11(32)9-7-5-3-1-2-4-6-8-10-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h1-10H2

>  <MOLECULAR_FORMULA>
C17H20ClF13O

>  <AVERAGE_MASS>
522.78

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
522.0995091

>  <MOL_FILE>
MOL_FILE

$$$$
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecan-1-ol
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.9589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.7263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -3.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -2.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -4.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -3.4225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -4.6991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -2.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -4.1158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450   -5.3924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   -2.7072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -4.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -6.0747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183   -3.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -5.4804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -6.7570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948   -4.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891   -6.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7657   -5.3484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0422   -6.0307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3188   -5.2163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5954   -5.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8719   -5.0843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485   -5.7666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4251   -4.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7016   -5.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9782   -4.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2548   -5.5024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5313   -4.6881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecan-1-ol

>  <INPUT>
DTXSID90895467

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895467

>  <PREFERRED_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecan-1-ol

>  <CASRN>
1512-02-3

>  <INCHIKEY>
GZPAINIKTKBDHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecan-1-ol

>  <SMILES>
OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H23F17O/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h37H,1-11H2

>  <MOLECULAR_FORMULA>
C19H23F17O

>  <AVERAGE_MASS>
590.365

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
590.147744132

>  <MOL_FILE>
MOL_FILE

$$$$
12-(Perfluorodecanyl)dodecane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.9558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.7252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -2.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    0.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -3.3182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.6373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -2.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -4.0105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -1.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -3.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -4.6917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.0107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -4.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -5.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -2.6919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -4.7906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -6.0651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141   -3.3842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964   -5.4828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834   -6.7573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -4.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710   -6.1640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579   -7.4386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522   -4.7576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455   -6.8562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325   -8.1308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4268   -5.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201   -7.5374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2946   -6.7244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5692   -7.4166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8438   -6.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1183   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3929   -6.4826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6674   -7.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9420   -6.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2165   -7.0540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4911   -6.2409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7656   -6.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0402   -6.1091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
12-(Perfluorodecanyl)dodecane

>  <INPUT>
DTXSID80895355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895355

>  <PREFERRED_NAME>
12-(Perfluorodecanyl)dodecane

>  <CASRN>
93454-71-8

>  <INCHIKEY>
ABPWIOPUGZHCSE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorodocosane

>  <SMILES>
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H25F21/c1-2-3-4-5-6-7-8-9-10-11-12-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h2-12H2,1H3

>  <MOLECULAR_FORMULA>
C22H25F21

>  <AVERAGE_MASS>
688.408

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
688.162092228

>  <MOL_FILE>
MOL_FILE

$$$$
12-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    1.3375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    2.6750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    1.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    3.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    4.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    3.3257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    4.7958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    5.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    4.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    6.1333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    6.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    6.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    7.4708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    8.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    7.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    8.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    9.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    8.6637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   10.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   10.7001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   10.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   11.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250   12.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3625   11.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   12.8088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082   13.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1457   12.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153   14.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5914   14.7127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926   16.0502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6758   17.3877   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2182   17.4600   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7605   17.5323   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  2  0  0  0  0
M  CHG  2  35   1  36  -1
M  END
>  <Molecule Name>
12-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <INPUT>
DTXSID70895728

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895728

>  <PREFERRED_NAME>
12-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <CASRN>
145876-00-2

>  <INCHIKEY>
DEFDVRCZPOZAET-UHFFFAOYSA-N

>  <IUPAC_NAME>
12-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C12H4F21N3/c13-3(14,1-2-35-36-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4F21N3

>  <AVERAGE_MASS>
589.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.006988564

>  <MOL_FILE>
MOL_FILE

$$$$
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.1651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.0900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.5137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -2.5432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.0148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.5888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -0.9396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521    0.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -2.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -0.8645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    0.7392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -2.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586    0.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -2.2426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871   -0.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119    0.8895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119   -2.1674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404   -0.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    0.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652   -2.0922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7937   -0.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185    1.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185   -2.0171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2469   -0.4886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    1.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718   -1.9419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7002   -0.4134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535   -0.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6251    1.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6251   -1.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <INPUT>
DTXSID80895274

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895274

>  <PREFERRED_NAME>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

>  <CASRN>
332136-76-2

>  <INCHIKEY>
FUNGIPYUUZNTQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12H4BrF21/c13-2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4BrF21

>  <AVERAGE_MASS>
627.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.916105

>  <MOL_FILE>
MOL_FILE

$$$$
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -1.1690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -2.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -2.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -3.7208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.1872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -3.6454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238   -2.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -3.5700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819   -2.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065   -0.4274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065   -3.4945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -1.9610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647   -0.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647   -3.4191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0982   -1.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228   -0.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228   -3.3437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5564   -1.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810   -0.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810   -3.2683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0145   -1.7347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4727   -1.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9391   -0.1257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9391   -3.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

>  <INPUT>
DTXSID10895262

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895262

>  <PREFERRED_NAME>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

>  <CASRN>
99324-99-9

>  <INCHIKEY>
MGKUEUKJRIEPLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12H8BrF17/c13-4-2-1-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8BrF17

>  <AVERAGE_MASS>
555.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.953792

>  <MOL_FILE>
MOL_FILE

$$$$
12:2 Fluorotelomer dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.7865   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.1979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.3431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.6897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.1253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -2.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -3.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -0.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -3.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -0.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7683   -2.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409   -3.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409   -0.5566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3172   -2.0328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3898   -3.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3898   -0.4840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8660   -1.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9386   -3.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9386   -0.4114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4148   -1.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4874   -3.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4874   -0.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9636   -1.8150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0362   -3.2187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0362   -0.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5125   -1.7424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5851   -3.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5851   -0.1936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0613   -1.6698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1339   -3.0735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1339   -0.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6101   -1.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6827   -3.0009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6827   -0.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1590   -1.5246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2316   -2.9283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2316    0.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7078   -1.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2566   -1.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7804   -2.8556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7804    0.0968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
12:2 Fluorotelomer dihydrogen phosphate

>  <INPUT>
DTXSID40880489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880489

>  <PREFERRED_NAME>
12:2 Fluorotelomer dihydrogen phosphate

>  <CASRN>
57678-07-6

>  <INCHIKEY>
ROUGOWJCVFOXHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H6F25O4P/c15-3(16,1-2-43-44(40,41)42)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2,(H2,40,41,42)

>  <MOLECULAR_FORMULA>
C14H6F25O4P

>  <AVERAGE_MASS>
744.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
743.960449746

>  <MOL_FILE>
MOL_FILE

$$$$
14:2 Fluorotelomer dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.1271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -4.2543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -5.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -2.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -4.9633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -6.1736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   -3.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -5.6724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -6.8827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -4.3154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -6.3814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -7.5917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262   -5.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2885   -7.0905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5917   -8.3007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0831   -5.7335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6455   -7.7995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364   -9.0098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4401   -6.4426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0025   -8.5086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934   -9.7188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7971   -7.1516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3594   -9.2176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6504  -10.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1541   -7.8606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7164   -9.9267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0196  -11.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5110   -8.5697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0734  -10.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3643  -11.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8680   -9.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4303  -11.3325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7213  -12.5428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2250   -9.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7873  -12.0416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0905  -13.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5819  -10.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1443  -12.7506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4475  -13.9609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9389  -11.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5013  -13.4597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8582  -14.1687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8044  -14.6699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2959  -12.1027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
14:2 Fluorotelomer dihydrogen phosphate

>  <INPUT>
DTXSID80240982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80240982

>  <PREFERRED_NAME>
14:2 Fluorotelomer dihydrogen phosphate

>  <CASRN>
94200-54-1

>  <INCHIKEY>
QIZXNATWTHMMHR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H6F29O4P/c17-3(18,1-2-49-50(46,47)48)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2,(H2,46,47,48)

>  <MOLECULAR_FORMULA>
C16H6F29O4P

>  <AVERAGE_MASS>
844.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
843.954062398

>  <MOL_FILE>
MOL_FILE

$$$$
15-Bromo-1,1,1,2,2,3,3,4,4-nonafluoropentadecane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.5216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    0.2504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -0.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0113    0.3755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465   -0.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6817    0.5007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0169   -0.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3521    0.6259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6873   -0.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0225    0.7511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7945   -0.4590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3758    2.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3577    1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1297    0.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7110    2.8582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6930    2.2949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4649    1.0849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0462    3.6301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0282    3.0668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3634    3.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8001    1.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3814    4.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
15-Bromo-1,1,1,2,2,3,3,4,4-nonafluoropentadecane

>  <INPUT>
DTXSID30895209

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895209

>  <PREFERRED_NAME>
15-Bromo-1,1,1,2,2,3,3,4,4-nonafluoropentadecane

>  <CASRN>
213207-95-5

>  <INCHIKEY>
HIEQJDKWJZYMQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
15-Bromo-1,1,1,2,2,3,3,4,4-nonafluoropentadecane

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

>  <INCHI_STRING>
InChI=1S/C15H22BrF9/c16-11-9-7-5-3-1-2-4-6-8-10-12(17,18)13(19,20)14(21,22)15(23,24)25/h1-11H2

>  <MOLECULAR_FORMULA>
C15H22BrF9

>  <AVERAGE_MASS>
453.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
452.076117

>  <MOL_FILE>
MOL_FILE

$$$$
16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Pentadecafluoro-3,6,9,12,15-pentaoxadocosan-1-ol
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -2.6449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    0.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -2.0608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -3.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.6502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -2.7441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.0224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -1.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -3.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -4.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -2.0278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -4.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -5.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -2.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -4.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -6.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -3.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269   -5.4992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5053   -4.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -5.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0620   -4.5624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404   -5.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6188   -4.4302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8971   -5.1135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   -4.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4539   -4.9812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7322   -4.1657   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0106   -4.8600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2890   -4.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5674   -4.7278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8457   -3.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1241   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4025   -3.7800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Pentadecafluoro-3,6,9,12,15-pentaoxadocosan-1-ol

>  <INPUT>
DTXSID20895935

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895935

>  <PREFERRED_NAME>
16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Pentadecafluoro-3,6,9,12,15-pentaoxadocosan-1-ol

>  <CASRN>
93704-25-7

>  <INCHIKEY>
KZKAFTRHTVZIGR-UHFFFAOYSA-N

>  <IUPAC_NAME>
16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Pentadecafluoro-3,6,9,12,15-pentaoxadocosan-1-ol

>  <SMILES>
OCCOCCOCCOCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H21F15O6/c18-11(19,12(20,21)14(24,25)16(28,29)30)13(22,23)15(26,27)17(31,32)38-10-9-37-8-7-36-6-5-35-4-3-34-2-1-33/h33H,1-10H2

>  <MOLECULAR_FORMULA>
C17H21F15O6

>  <AVERAGE_MASS>
606.325

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
606.109860841

>  <MOL_FILE>
MOL_FILE

$$$$
16:2 Fluorotelomer dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -1.1977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.3429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.6896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -2.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -2.2503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -3.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -0.7017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -2.1777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -3.5811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -0.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -2.1051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276   -3.5085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276   -0.5565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -2.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3761   -3.4359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3761   -0.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8521   -1.9599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9247   -3.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9247   -0.4113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4007   -1.8873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4733   -3.2907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4733   -0.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -1.8147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0218   -3.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0218   -0.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4978   -1.7421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5704   -3.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5704   -0.1936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0464   -1.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1190   -3.0729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1190   -0.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5950   -1.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6676   -3.0004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6676   -0.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1435   -1.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2161   -2.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2161    0.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6921   -1.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7647   -2.8552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7647    0.0968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2407   -1.3792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3133   -2.7826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3133    0.1694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7893   -1.3066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8619   -2.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8619    0.2420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3378   -1.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4104   -2.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4104    0.3146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8864   -1.1614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4350   -1.0888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9590   -2.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9590    0.3871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
>  <Molecule Name>
16:2 Fluorotelomer dihydrogen phosphate

>  <INPUT>
DTXSID40240983

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40240983

>  <PREFERRED_NAME>
16:2 Fluorotelomer dihydrogen phosphate

>  <CASRN>
94200-55-2

>  <INCHIKEY>
WCIJLILUIZUGMK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H6F33O4P/c19-3(20,1-2-55-56(52,53)54)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1-2H2,(H2,52,53,54)

>  <MOLECULAR_FORMULA>
C18H6F33O4P

>  <AVERAGE_MASS>
944.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
943.94767505

>  <MOL_FILE>
MOL_FILE

$$$$
17-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptadecane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    0.1254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.5224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.2508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869   -0.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243    0.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -0.2717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6991    0.5015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0364   -0.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3738    0.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7112   -0.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0486    0.7523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8218   -0.4597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4008    2.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3860    1.5255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1592    0.3134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7382    2.8628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7234    2.2986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4965    1.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0756    3.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0607    3.0718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8339    1.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4130    4.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3981    3.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1713    2.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7399    5.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7355    4.6182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0729    5.3913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5087    3.4061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0877    5.9555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
17-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptadecane

>  <INPUT>
DTXSID40895270

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895270

>  <PREFERRED_NAME>
17-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptadecane

>  <CASRN>
155401-47-1

>  <INCHIKEY>
LDUXQPXCIDUCDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
17-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptadecane

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

>  <INCHI_STRING>
InChI=1S/C17H22BrF13/c18-11-9-7-5-3-1-2-4-6-8-10-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h1-11H2

>  <MOLECULAR_FORMULA>
C17H22BrF13

>  <AVERAGE_MASS>
553.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.06973

>  <MOL_FILE>
MOL_FILE

$$$$
17-Oxoestra-1,3,5(10)-trien-3-yl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.9306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -0.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    2.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.3960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    2.6237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424    1.3861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    2.9083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.2970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814    0.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848   -0.4455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    2.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204   -0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749    2.5123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    1.4232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -1.1881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139    1.7697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7594   -0.8416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173    0.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718    3.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529    1.0272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2074    3.6385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    2.5494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7791    0.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5712    2.5742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7172    3.9974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9672    1.0891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4251    3.8489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 18 19  1  0  0  0  0
 23 22  1  6  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
17-Oxoestra-1,3,5(10)-trien-3-yl heptafluorobutanoate

>  <INPUT>
DTXSID90896732

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896732

>  <PREFERRED_NAME>
17-Oxoestra-1,3,5(10)-trien-3-yl heptafluorobutanoate

>  <CASRN>
2192-60-1

>  <INCHIKEY>
VPKYJRGMBQKKDH-JEWRLFTDSA-N

>  <IUPAC_NAME>
17-Oxoestra-1,3,5(10)-trien-3-yl heptafluorobutanoate

>  <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C4)[C@@H]1CCC2=O

>  <INCHI_STRING>
InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1

>  <MOLECULAR_FORMULA>
C22H21F7O3

>  <AVERAGE_MASS>
466.396

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.137891677

>  <MOL_FILE>
MOL_FILE

$$$$
18-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.6551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    0.1268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -0.5283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.2536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7623   -0.4015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    0.3804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4673   -0.2747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8197    0.5072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1722   -0.1479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5247    0.6340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8771   -0.0211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2220   -1.2468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6590    1.3313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2296   -0.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5639   -1.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0115    0.6762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5820   -1.3313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9269   -2.5570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3639    0.0211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9345   -1.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2688   -3.2121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7164   -0.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2870   -2.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6213   -3.8672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0689   -1.2891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6394   -3.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9843   -4.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4213   -1.9442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9919   -3.9623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3262   -5.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7738   -2.6098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3444   -4.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6968   -5.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6787   -5.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1263   -3.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
18-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane

>  <INPUT>
DTXSID40895336

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895336

>  <PREFERRED_NAME>
18-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane

>  <CASRN>
184007-06-5

>  <INCHIKEY>
DAPVOZHBSIXKMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
18-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18H20BrF17/c19-10-8-6-4-2-1-3-5-7-9-11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h1-10H2

>  <MOLECULAR_FORMULA>
C18H20BrF17

>  <AVERAGE_MASS>
639.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
638.047692

>  <MOL_FILE>
MOL_FILE

$$$$
19-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorononadecane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.6484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.5229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.2510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.3974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0316    0.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3703   -0.2719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7089    0.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0475   -0.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3861    0.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7247   -0.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0633    0.7530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8372   -0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4149    2.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4019    1.5268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1758    0.3137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7431    2.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7405    2.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5144    1.0876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0921    3.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0791    3.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8530    1.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4203    4.4132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4177    3.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1916    2.6354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7693    5.1871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7563    4.6224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5302    3.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0975    5.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0949    5.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8688    4.1831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4465    6.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4335    6.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7722    6.9440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2074    4.9570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7747    7.5088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
19-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorononadecane

>  <INPUT>
DTXSID70895329

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895329

>  <PREFERRED_NAME>
19-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorononadecane

>  <CASRN>
1597-70-2

>  <INCHIKEY>
CGGQUPOCGJBCMK-UHFFFAOYSA-N

>  <IUPAC_NAME>
19-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorononadecane

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

>  <INCHI_STRING>
InChI=1S/C19H22BrF17/c20-11-9-7-5-3-1-2-4-6-8-10-12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)37/h1-11H2

>  <MOLECULAR_FORMULA>
C19H22BrF17

>  <AVERAGE_MASS>
653.262

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
652.063342

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,10H,10H-Perfluorodecane-1,10-diol
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.2508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -2.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -0.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -1.9194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -1.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    0.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.3451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.5392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -3.1702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -2.5879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.9058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.1430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -3.8388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -3.2565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.1078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.5232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.9410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -1.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -4.5073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -3.9358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.6901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    3.3212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.7389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -3.1379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    2.0596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,10H,10H-Perfluorodecane-1,10-diol

>  <INPUT>
DTXSID50369896

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50369896

>  <PREFERRED_NAME>
1H,1H,10H,10H-Perfluorodecane-1,10-diol

>  <CASRN>
754-96-1

>  <INCHIKEY>
NSKCTPBWPZPFHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorodecane-1,10-diol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO

>  <INCHI_STRING>
InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2

>  <MOLECULAR_FORMULA>
C10H6F16O2

>  <AVERAGE_MASS>
462.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.011230041

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,11H,11H-Perfluorotetraethylene glycol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.2445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.9096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.1157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    0.9226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.3433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.3602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -0.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -1.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.0514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    0.4720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.0514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -1.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -0.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009   -0.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.1931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    1.1801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -1.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741   -0.8583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473   -0.0644   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,11H,11H-Perfluorotetraethylene glycol

>  <INPUT>
DTXSID00380798

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00380798

>  <PREFERRED_NAME>
1H,1H,11H,11H-Perfluorotetraethylene glycol

>  <CASRN>
330562-44-2

>  <INCHIKEY>
BFMDZOWJRVLYPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-{Oxybis[(1,1,2,2-tetrafluoroethane-2,1-diyl)oxy]}bis(2,2-difluoroethan-1-ol)

>  <SMILES>
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO

>  <INCHI_STRING>
InChI=1S/C8H6F12O5/c9-3(10,1-21)23-5(13,14)7(17,18)25-8(19,20)6(15,16)24-4(11,12)2-22/h21-22H,1-2H2

>  <MOLECULAR_FORMULA>
C8H6F12O5

>  <AVERAGE_MASS>
410.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.002361249

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,11H-Eicosafluoro-1-undecanol
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.7140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -1.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    0.6524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -1.1325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.4525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -0.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.0188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -2.3511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -3.8529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -4.3699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    2.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    1.3048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    3.3851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -3.5698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -5.0715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -5.5886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    4.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    2.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    4.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -4.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -6.2902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -6.8072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    5.5516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    4.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670    6.1179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -6.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -8.0258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426    6.1917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,11H-Eicosafluoro-1-undecanol

>  <INPUT>
DTXSID0059798

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059798

>  <PREFERRED_NAME>
1H,1H,11H-Eicosafluoro-1-undecanol

>  <CASRN>
307-70-0

>  <INCHIKEY>
GJYLSFCFHFUODO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C11H4F20O/c12-2(13)4(16,17)6(20,21)8(24,25)10(28,29)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)1-32/h2,32H,1H2

>  <MOLECULAR_FORMULA>
C11H4F20O

>  <AVERAGE_MASS>
532.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
531.994278009

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,1H,2H-Perfluoro-2-heptanol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    2.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    4.1475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    6.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,1H,2H-Perfluoro-2-heptanol

>  <INPUT>
DTXSID80597206

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80597206

>  <PREFERRED_NAME>
1H,1H,1H,2H-Perfluoro-2-heptanol

>  <CASRN>
914637-05-1

>  <INCHIKEY>
QOYNEVFKTZVANM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-2-ol

>  <SMILES>
CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H5F11O/c1-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H3

>  <MOLECULAR_FORMULA>
C7H5F11O

>  <AVERAGE_MASS>
314.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorodecyl acetate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    2.2187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    0.4551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    2.5487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    3.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    1.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    3.4020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    4.7788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    2.1618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    4.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    5.6321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    3.0152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    5.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    6.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011    3.8685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    5.9621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    7.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    4.7219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216    6.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683    8.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929    5.5638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    7.6574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    6.9975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422    7.8508   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8824    7.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226    8.0442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8141    5.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorodecyl acetate

>  <INPUT>
DTXSID80895739

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895739

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorodecyl acetate

>  <CASRN>
37858-04-1

>  <INCHIKEY>
CPOHLPPQNCULDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl acetate

>  <SMILES>
CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O2/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O2

>  <AVERAGE_MASS>
506.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorodecyl(tri-iso-propoxy)silane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.3743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -1.2257   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.8047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -0.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    1.6838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    4.1228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    2.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -3.6771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -2.3771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.6962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    3.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    0.4705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    3.8752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.3057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    4.6799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    2.0800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    4.1104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    5.4847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    2.8847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    4.9151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236    3.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    6.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0312    5.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7493    4.4942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    7.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2569    6.5246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826    7.3294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    5.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    7.8989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorodecyl(tri-iso-propoxy)silane

>  <INPUT>
DTXSID80631134

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80631134

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorodecyl(tri-iso-propoxy)silane

>  <CASRN>
246234-80-0

>  <INCHIKEY>
OUVSPPNCAAZLIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)tris[(propan-2-yl)oxy]silane

>  <SMILES>
CC(C)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(C)C)OC(C)C

>  <INCHI_STRING>
InChI=1S/C19H25F17O3Si/c1-9(2)37-40(38-10(3)4,39-11(5)6)8-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9-11H,7-8H2,1-6H3

>  <MOLECULAR_FORMULA>
C19H25F17O3Si

>  <AVERAGE_MASS>
652.464

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
652.130149971

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorodecylamine
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.9794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -3.2139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -3.8737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110   -3.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -1.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732   -3.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607   -2.5967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -5.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -4.6187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229   -3.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8649   -5.8532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -5.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6851   -3.9163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377   -6.5130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2598   -5.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6219   -5.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9841   -5.8106   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorodecylamine

>  <INPUT>
DTXSID80382593

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382593

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorodecylamine

>  <CASRN>
30670-30-5

>  <INCHIKEY>
PFINVJYJNJHTFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-amine

>  <SMILES>
NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F17N/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2,28H2

>  <MOLECULAR_FORMULA>
C10H6F17N

>  <AVERAGE_MASS>
463.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.022877968

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorodecyltriethoxysilane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.2493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.6677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.3786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.7970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.4987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    2.7572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -3.7480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.5385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.9262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.3048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -0.3231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    1.7232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    3.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.4739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    2.5202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    3.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    1.2709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    3.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    4.6958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638    2.0679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    4.1142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    5.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239    2.8649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947    4.9112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6624    3.6618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    6.2898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440    5.7082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118    4.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4470    7.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4933    6.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427    7.3021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    5.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964    7.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorodecyltriethoxysilane

>  <INPUT>
DTXSID40144396

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40144396

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorodecyltriethoxysilane

>  <CASRN>
101947-16-4

>  <INCHIKEY>
MLXDKRSDUJLNAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane

>  <SMILES>
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C16H19F17O3Si/c1-4-34-37(35-5-2,36-6-3)8-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-8H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H19F17O3Si

>  <AVERAGE_MASS>
610.383

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
78

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
610.083199778

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorodecyltrimethoxysilane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -2.0923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    2.3342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    3.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    3.9548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    3.9548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    5.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    5.5029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    5.5029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    6.9784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.0510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    7.0510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    8.5265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    8.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    8.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   10.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   10.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   10.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   11.6226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   11.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   11.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   13.1707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   13.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   13.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   14.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   16.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   14.7913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   14.7913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorodecyltrimethoxysilane

>  <INPUT>
DTXSID7072884

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7072884

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorodecyltrimethoxysilane

>  <CASRN>
83048-65-1

>  <INCHIKEY>
HJIMAFKWSKZMBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(trimethoxy)silane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C13H13F17O3Si/c1-31-34(32-2,33-3)5-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C13H13F17O3Si

>  <AVERAGE_MASS>
568.302

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
66

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.036249585

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorododecyltrichlorosilane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    0.8002   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.1843   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.4542   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.6003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.9191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.7193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    3.1034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.4650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.5195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.9036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    1.2651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    3.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258    4.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    2.0653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7803    4.1198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    5.5039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507    2.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    4.9200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    6.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    3.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    5.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888    7.1043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594    4.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    6.5203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2137    5.2660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431    7.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7976    7.3205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680    6.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974    8.7046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0519    8.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224    6.8664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2518    9.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3063    8.9209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5606    9.7210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    7.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5061   10.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorododecyltrichlorosilane

>  <INPUT>
DTXSID40382352

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40382352

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorododecyltrichlorosilane

>  <CASRN>
102488-49-3

>  <INCHIKEY>
ZFUVZJADECZZMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C12H4Cl3F21Si/c13-37(14,15)2-1-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)36/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4Cl3F21Si

>  <AVERAGE_MASS>
681.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
679.8812512

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorohexyl bromide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    2.3193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -0.3251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.7341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    2.5361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    3.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    3.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004    4.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    2.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorohexyl bromide

>  <INPUT>
DTXSID50371297

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50371297

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorohexyl bromide

>  <CASRN>
38436-14-5

>  <INCHIKEY>
UDFSAZKDTBRQDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6H4BrF9/c7-2-1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4BrF9

>  <AVERAGE_MASS>
326.988

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.935267

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorohexyl iodide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -1.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -1.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.5158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -2.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -1.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    0.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -2.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549   -0.9436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    0.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -2.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144   -0.8681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -0.7926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389   -2.3276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorohexyl iodide

>  <INPUT>
DTXSID1047578

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1047578

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorohexyl iodide

>  <CASRN>
2043-55-2

>  <INCHIKEY>
CXHFIVFPHDGZIS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4F9I

>  <AVERAGE_MASS>
373.988

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
78

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
373.9214

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorohexyl methacrylate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.7203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -1.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -3.4119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.7582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -2.8938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -4.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -1.4911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -3.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061   -2.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -3.5003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0082   -2.6789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -1.0615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592   -3.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834   -4.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorohexyl methacrylate

>  <INPUT>
DTXSID8061979

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8061979

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorohexyl methacrylate

>  <CASRN>
1799-84-4

>  <INCHIKEY>
TYNRPOFACABVSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C10H9F9O2

>  <AVERAGE_MASS>
332.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
62

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorooctyl acetate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -1.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.8901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -2.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -2.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -4.3352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -4.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -4.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.7803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -5.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -7.2254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -7.1506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -7.1506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -8.6704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -8.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -8.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232  -10.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060  -10.8380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807  -12.2831   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635  -12.9932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383  -14.4383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463  -12.1835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorooctyl acetate

>  <INPUT>
DTXSID20895677

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895677

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorooctyl acetate

>  <CASRN>
37858-03-0

>  <INCHIKEY>
RWFSINLLADOLPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl acetate

>  <SMILES>
CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13O2/c1-4(24)25-3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorooctyl iodide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -3.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -3.5378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -3.5378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -5.0629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -4.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -4.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -6.5130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -6.4380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -6.4380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -7.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -7.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -7.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -9.4133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -9.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -9.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127  -10.8634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877  -12.3135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625  -10.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128  -10.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorooctyl iodide

>  <INPUT>
DTXSID2047565

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2047565

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorooctyl iodide

>  <CASRN>
2043-57-4

>  <INCHIKEY>
NVVZEKTVIXIUKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F13I

>  <AVERAGE_MASS>
474.004

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
81

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.91501

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorooctyldimethylchlorosilane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.8008   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    2.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.9307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    1.7316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    3.1168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    2.5324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    3.9176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    1.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    4.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    2.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877    4.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    5.5193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.8787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430    4.9349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    3.6796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    5.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538    6.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    4.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorooctyldimethylchlorosilane

>  <INPUT>
DTXSID00145182

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00145182

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorooctyldimethylchlorosilane

>  <CASRN>
102488-47-1

>  <INCHIKEY>
AKYGPHVLITVSJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Chloro(dimethyl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10ClF13Si/c1-25(2,11)4-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H10ClF13Si

>  <AVERAGE_MASS>
440.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
440.0032707

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorotetradecyltrichlorosilane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.7997   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.1829   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.4539   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    0.9294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    3.1123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    2.5288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    3.9120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    1.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    3.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    4.7117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    2.0749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7750    4.1281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    5.5114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    2.8746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    4.9278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    6.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7094    3.6743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    5.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4824    7.1108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9629    4.4739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5357    6.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7360    7.9105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165    5.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893    7.3269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593    6.0733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9896    8.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428    8.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7128    6.8730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2431    9.5098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2964    8.9263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9772    7.6727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4967   10.3095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5500    9.7260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2200    8.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7503   11.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8035   10.5257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0571   11.3253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.2721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0038   11.9089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorotetradecyltrichlorosilane

>  <INPUT>
DTXSID00382353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00382353

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorotetradecyltrichlorosilane

>  <CASRN>
102488-50-6

>  <INCHIKEY>
XHHTUOVNMZYWFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C14H4Cl3F25Si/c15-43(16,17)2-1-3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)42/h1-2H2

>  <MOLECULAR_FORMULA>
C14H4Cl3F25Si

>  <AVERAGE_MASS>
781.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
779.8748638

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H,2H-Perfluorotetradecyltriethoxysilane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.6679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.3789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.2496   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    2.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    4.1367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -3.7488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    0.9264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    2.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    1.7236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    3.1025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    0.4740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.5208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    3.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    3.3179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005    4.6968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473    4.1151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    5.4940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    2.8655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    4.9123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997    6.2912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6756    3.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2465    5.7094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    7.0883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9144    4.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4961    6.5066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1640    5.2570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6990    7.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7458    7.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4244    6.0542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486    8.6827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9954    8.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6740    6.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982    9.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2450    8.8981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9129    7.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4478   10.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4946    9.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7442   10.4925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1625    8.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6974   11.0742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H,2H-Perfluorotetradecyltriethoxysilane

>  <INPUT>
DTXSID20382355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382355

>  <PREFERRED_NAME>
1H,1H,2H,2H-Perfluorotetradecyltriethoxysilane

>  <CASRN>
885275-56-9

>  <INCHIKEY>
CBZXLVMVIMSMCZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)silane

>  <SMILES>
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C20H19F25O3Si/c1-4-46-49(47-5-2,48-6-3)8-7-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h4-8H2,1-3H3

>  <MOLECULAR_FORMULA>
C20H19F25O3Si

>  <AVERAGE_MASS>
810.414

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
810.070425082

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H-Perfluoro-1-decene
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.2364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -1.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.4727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    2.0651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.7091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    2.3015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -0.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724    0.9455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    2.5379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -0.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    1.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.7743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -0.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587    1.4182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    3.0106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    1.6546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654    3.2470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    0.2115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    1.8910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085    3.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    0.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9880    2.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842    0.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H-Perfluoro-1-decene

>  <INPUT>
DTXSID7074616

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7074616

>  <PREFERRED_NAME>
1H,1H,2H-Perfluoro-1-decene

>  <CASRN>
21652-58-4

>  <INCHIKEY>
NKAMGQZDVMQEJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C10H3F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F17

>  <AVERAGE_MASS>
446.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
74

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.996328868

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,2H-Perfluorocyclopentane
Actelion Java MolfileCreator 1.0

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -1.3162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -1.0679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -2.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -0.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -2.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -4.0853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -3.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.3229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.9123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -4.5572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,2H-Perfluorocyclopentane

>  <INPUT>
DTXSID50880218

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880218

>  <PREFERRED_NAME>
1H,1H,2H-Perfluorocyclopentane

>  <CASRN>
15290-77-4

>  <INCHIKEY>
IDBYQQQHBYGLEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4-Heptafluorocyclopentane

>  <SMILES>
FC1CC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C5H3F7/c6-2-1-3(7,8)5(11,12)4(2,9)10/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7

>  <AVERAGE_MASS>
196.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
196.012297238

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,3H-Perfluoro(2,4-dimethylpentan-1-ol)
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.4063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.4194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    2.9729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    2.4055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    4.3422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    3.9845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    1.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    0.9745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    3.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.2591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    2.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -0.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    4.4286   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,3H-Perfluoro(2,4-dimethylpentan-1-ol)

>  <INPUT>
DTXSID30382149

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382149

>  <PREFERRED_NAME>
1H,1H,3H-Perfluoro(2,4-dimethylpentan-1-ol)

>  <CASRN>
25065-50-3

>  <INCHIKEY>
PCGUNVYNJIFBQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,5,5-Hexafluoro-2,4-bis(trifluoromethyl)pentan-1-ol

>  <SMILES>
OCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H4F12O/c8-2(3(9,1-20)5(11,12)13)4(10,6(14,15)16)7(17,18)19/h2,20H,1H2

>  <MOLECULAR_FORMULA>
C7H4F12O

>  <AVERAGE_MASS>
332.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.007052705

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,3H-Perfluorobutanol
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -3.6209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -3.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -4.8570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.2350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -4.3451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -5.7935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,3H-Perfluorobutanol

>  <INPUT>
DTXSID00870523

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00870523

>  <PREFERRED_NAME>
1H,1H,3H-Perfluorobutanol

>  <CASRN>
382-31-0

>  <INCHIKEY>
LVFXLZRISXUAIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,4-Hexafluorobutan-1-ol

>  <SMILES>
OCC(F)(F)C(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2

>  <MOLECULAR_FORMULA>
C4H4F6O

>  <AVERAGE_MASS>
182.065

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
182.016633727

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,3H-Perfluorobutyl 2-methylacrylate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -1.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.3901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.0126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -2.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.8198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -3.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -3.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -3.8165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -5.0676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -4.9918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -6.3187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -7.5698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -6.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,3H-Perfluorobutyl 2-methylacrylate

>  <INPUT>
DTXSID80880403

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880403

>  <PREFERRED_NAME>
1H,1H,3H-Perfluorobutyl 2-methylacrylate

>  <CASRN>
36405-47-7

>  <INCHIKEY>
DFVPUWGVOPDJTC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,4-Hexafluorobutyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3

>  <MOLECULAR_FORMULA>
C8H8F6O2

>  <AVERAGE_MASS>
250.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
68

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
250.042848476

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,3H-Perfluorobutyl acrylate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    2.1158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.4087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    1.5628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    3.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847    2.2000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -0.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377    0.1683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.9497   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    0.2525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -1.1421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410    1.0339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6754    0.3366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,3H-Perfluorobutyl acrylate

>  <INPUT>
DTXSID10379310

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379310

>  <PREFERRED_NAME>
1H,1H,3H-Perfluorobutyl acrylate

>  <CASRN>
54052-90-3

>  <INCHIKEY>
LMVLEDTVXAGBJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,4-Hexafluorobutyl prop-2-enoate

>  <SMILES>
FC(C(F)(F)F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2

>  <MOLECULAR_FORMULA>
C7H6F6O2

>  <AVERAGE_MASS>
236.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
62

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
236.027198411

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,5H,5H-Perfluoro-1,5-pentanediol diacrylate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.1470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.3471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    1.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -1.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -1.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -2.7676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    1.7145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.7145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    3.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -3.4657   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.9922   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -4.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    5.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -5.5842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -5.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    6.3435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    6.3435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -7.0048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    7.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,5H,5H-Perfluoro-1,5-pentanediol diacrylate

>  <INPUT>
DTXSID5060986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5060986

>  <PREFERRED_NAME>
1H,1H,5H,5H-Perfluoro-1,5-pentanediol diacrylate

>  <CASRN>
678-95-5

>  <INCHIKEY>
DOZNAYNLYNBXKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4-Hexafluoropentane-1,5-diyl diprop-2-enoate

>  <SMILES>
FC(F)(COC(=O)C=C)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C11H10F6O4/c1-3-7(18)20-5-9(12,13)11(16,17)10(14,15)6-21-8(19)4-2/h3-4H,1-2,5-6H2

>  <MOLECULAR_FORMULA>
C11H10F6O4

>  <AVERAGE_MASS>
320.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.04832778

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,5H-Perfluoropentanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -1.3389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.6310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.2659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.2659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -2.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    3.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -3.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -3.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    3.9802   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,5H-Perfluoropentanol

>  <INPUT>
DTXSID0059879

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059879

>  <PREFERRED_NAME>
1H,1H,5H-Perfluoropentanol

>  <CASRN>
355-80-6

>  <INCHIKEY>
JUGSKHLZINSXPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2

>  <MOLECULAR_FORMULA>
C5H4F8O

>  <AVERAGE_MASS>
232.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
97

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
232.013440053

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,5H-Perfluoropentyl acrylate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.3394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.6316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -1.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -1.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.7518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    3.1902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -3.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -3.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    3.9816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    5.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    6.3316   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    6.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    7.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,5H-Perfluoropentyl acrylate

>  <INPUT>
DTXSID5075236

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5075236

>  <PREFERRED_NAME>
1H,1H,5H-Perfluoropentyl acrylate

>  <CASRN>
376-84-1

>  <INCHIKEY>
WISUNKZXQSKYMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentyl prop-2-enoate

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C8H6F8O2/c1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10/h2,5H,1,3H2

>  <MOLECULAR_FORMULA>
C8H6F8O2

>  <AVERAGE_MASS>
286.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
64

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.024004737

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,5H-Perfluoropentyl methacrylate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.1350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.6429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    3.4815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.9341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.9235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.9894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.2199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    4.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.7278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    0.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473   -1.3829   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210    0.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    2.3534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    0.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,5H-Perfluoropentyl methacrylate

>  <INPUT>
DTXSID90880131

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880131

>  <PREFERRED_NAME>
1H,1H,5H-Perfluoropentyl methacrylate

>  <CASRN>
355-93-1

>  <INCHIKEY>
ZNJXRXXJPIFFAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F8O2/c1-4(2)5(18)19-3-7(12,13)9(16,17)8(14,15)6(10)11/h6H,1,3H2,2H3

>  <MOLECULAR_FORMULA>
C9H8F8O2

>  <AVERAGE_MASS>
300.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.039654802

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.2210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -2.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.9363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -1.6403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.3823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.5673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -3.1573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -2.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.3207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    1.9610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.8377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -2.5407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -1.1717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -3.7617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296   -3.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4986   -2.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -4.6743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether

>  <INPUT>
DTXSID20382158

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382158

>  <PREFERRED_NAME>
1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether

>  <CASRN>
16627-71-7

>  <INCHIKEY>
ZNBGTBKGFZMWKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane

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

>  <INCHI_STRING>
InChI=1S/C7H4F12O/c8-2(9)5(14,15)7(18,19)4(12,13)1-20-6(16,17)3(10)11/h2-3H,1H2

>  <MOLECULAR_FORMULA>
C7H4F12O

>  <AVERAGE_MASS>
332.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.007052705

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,6H,6H-Perfluoro-1,6-hexanediol
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -1.2558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -2.5117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.7105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.9311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    0.3464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -3.1829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -2.5983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.9094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    1.7322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -1.7972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    0.4655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,6H,6H-Perfluoro-1,6-hexanediol

>  <INPUT>
DTXSID60188999

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60188999

>  <PREFERRED_NAME>
1H,1H,6H,6H-Perfluoro-1,6-hexanediol

>  <CASRN>
355-74-8

>  <INCHIKEY>
NHEKBXPLFJSSBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO

>  <INCHI_STRING>
InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2

>  <MOLECULAR_FORMULA>
C6H6F8O2

>  <AVERAGE_MASS>
262.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
69

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.024004737

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,6H,6H-Perfluorohexane-1,6-diol diacrylate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -2.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.4219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -1.9357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.9554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -0.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -3.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.8438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    1.7620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.1912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.8364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    0.4839   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -2.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    1.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -3.9831   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -1.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    2.8787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    0.5832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443   -2.4444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    1.3897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,6H,6H-Perfluorohexane-1,6-diol diacrylate

>  <INPUT>
DTXSID80379721

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379721

>  <PREFERRED_NAME>
1H,1H,6H,6H-Perfluorohexane-1,6-diol diacrylate

>  <CASRN>
2264-01-9

>  <INCHIKEY>
BWTMTZBMAGYMOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diyl diprop-2-enoate

>  <SMILES>
FC(F)(COC(=O)C=C)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H10F8O4/c1-3-7(21)23-5-9(13,14)11(17,18)12(19,20)10(15,16)6-24-8(22)4-2/h3-4H,1-2,5-6H2

>  <MOLECULAR_FORMULA>
C12H10F8O4

>  <AVERAGE_MASS>
370.195

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.045134106

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,7H-Dodecafluoro-1-heptanol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -1.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -1.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.6522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.1322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -2.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.4521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    2.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -2.3505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -3.8641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -4.3687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    1.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    3.3842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -4.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -5.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    3.4580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,7H-Dodecafluoro-1-heptanol

>  <INPUT>
DTXSID9059832

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059832

>  <PREFERRED_NAME>
1H,1H,7H-Dodecafluoro-1-heptanol

>  <CASRN>
335-99-9

>  <INCHIKEY>
BYKNGMLDSIEFFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2

>  <MOLECULAR_FORMULA>
C7H4F12O

>  <AVERAGE_MASS>
332.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
72

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.007052705

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,7H-Perfluoroheptyl 4-methylbenzenesulfonate
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4182   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.4305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.4305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.5038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.0637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.5038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    3.0688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.0856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    1.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.2934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    3.1421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.1589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.3668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    3.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    0.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6073    1.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6806    3.2889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6806    0.3057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1722    1.7973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456    3.3622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456    0.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7372    1.8706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5319    3.2277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5319    0.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,7H-Perfluoroheptyl 4-methylbenzenesulfonate

>  <INPUT>
DTXSID30340244

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30340244

>  <PREFERRED_NAME>
1H,1H,7H-Perfluoroheptyl 4-methylbenzenesulfonate

>  <CASRN>
424-16-8

>  <INCHIKEY>
OXJVZWUUXGCJLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3

>  <MOLECULAR_FORMULA>
C14H10F12O3S

>  <AVERAGE_MASS>
486.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
486.015903312

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,8H,8H-Perfluorooctane-1,8-diol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    2.7297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    2.1539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    2.0686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -0.5331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.0427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.9170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    3.5188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    2.9430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.6185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    1.7061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    4.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    3.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.7464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -1.8554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -1.2796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    3.0709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6134   -0.4905   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,8H,8H-Perfluorooctane-1,8-diol

>  <INPUT>
DTXSID30396867

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30396867

>  <PREFERRED_NAME>
1H,1H,8H,8H-Perfluorooctane-1,8-diol

>  <CASRN>
90177-96-1

>  <INCHIKEY>
XZJPYETUABEQFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluorooctane-1,8-diol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO

>  <INCHI_STRING>
InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2

>  <MOLECULAR_FORMULA>
C8H6F12O2

>  <AVERAGE_MASS>
362.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.017617389

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,8H-Perfluoro-1-octanol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -2.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -1.9352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.9904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.6279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.4667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -0.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -3.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -0.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.8441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -3.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -3.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    0.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.6865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    2.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -2.4019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -4.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    1.4913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,8H-Perfluoro-1-octanol

>  <INPUT>
DTXSID00379960

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379960

>  <PREFERRED_NAME>
1H,1H,8H-Perfluoro-1-octanol

>  <CASRN>
10331-08-5

>  <INCHIKEY>
ISIIJJQHILZBPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F14O/c9-2(10)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(11,12)1-23/h2,23H,1H2

>  <MOLECULAR_FORMULA>
C8H4F14O

>  <AVERAGE_MASS>
382.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.003859031

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,9H-Hexadecafluoro-1-nonanol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.3446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.6380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -2.7625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    3.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.6892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -2.6892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -4.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.2759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    3.2759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    4.7672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -4.1071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -4.1071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -5.5984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    4.8405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    4.8405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    6.3318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -6.3074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -6.3074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    7.1263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,9H-Hexadecafluoro-1-nonanol

>  <INPUT>
DTXSID3059923

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059923

>  <PREFERRED_NAME>
1H,1H,9H-Hexadecafluoro-1-nonanol

>  <CASRN>
376-18-1

>  <INCHIKEY>
MSXVQELLSMPBFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F16O/c10-2(11)4(14,15)6(18,19)8(22,23)9(24,25)7(20,21)5(16,17)3(12,13)1-26/h2,26H,1H2

>  <MOLECULAR_FORMULA>
C9H4F16O

>  <AVERAGE_MASS>
432.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
63

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.000665357

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,9H-Perfluorononyl acrylate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -2.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.9255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    0.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    0.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.5554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.1474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -2.6290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.8516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.7403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    1.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -3.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -3.3325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.0494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    2.5426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    1.9748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -1.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -4.5545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -4.0361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    1.2713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    3.5547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1467   -3.2338   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167   -3.9373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908   -5.3691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8868   -3.1351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2568   -3.8386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,9H-Perfluorononyl acrylate

>  <INPUT>
DTXSID00194615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00194615

>  <PREFERRED_NAME>
1H,1H,9H-Perfluorononyl acrylate

>  <CASRN>
4180-26-1

>  <INCHIKEY>
QXDKTLFTMZTCKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl prop-2-enoate

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2

>  <MOLECULAR_FORMULA>
C12H6F16O2

>  <AVERAGE_MASS>
486.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
486.011230041

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H,9H-perfluorononyl methacrylate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -2.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.9217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.9485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.5543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.1412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -2.6239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -3.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -3.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803    1.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.9587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -4.5455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -4.0282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    3.5601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -3.2275   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020   -3.9296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -5.3586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8694   -3.1289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9433   -1.5521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2367   -3.8311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H,9H-perfluorononyl methacrylate

>  <INPUT>
DTXSID10171538

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10171538

>  <PREFERRED_NAME>
1H,1H,9H-perfluorononyl methacrylate

>  <CASRN>
1841-46-9

>  <INCHIKEY>
XAENZTGUQXVFPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3

>  <MOLECULAR_FORMULA>
C13H8F16O2

>  <AVERAGE_MASS>
500.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.026880106

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Heptafluorobutyl epoxide
Actelion Java MolfileCreator 1.0

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.9215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.7408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.0810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.9794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -3.2411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -2.6392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -1.7826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800   -0.3820   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Heptafluorobutyl epoxide

>  <INPUT>
DTXSID10379254

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379254

>  <PREFERRED_NAME>
1H,1H-Heptafluorobutyl epoxide

>  <CASRN>
1765-92-0

>  <INCHIKEY>
YXNWXQYDINSHJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C6H5F7O/c7-4(8,1-3-2-14-3)5(9,10)6(11,12)13/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Heptafluorobutyl triflate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.2374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    1.3654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.6614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.7894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.1548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -0.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    0.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.7708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -1.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    0.1707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.4322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272   -1.8561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -2.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6165   -0.4907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -3.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Heptafluorobutyl triflate

>  <INPUT>
DTXSID70379255

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379255

>  <PREFERRED_NAME>
1H,1H-Heptafluorobutyl triflate

>  <CASRN>
6401-01-0

>  <INCHIKEY>
NFLLLSBGBGDVEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2

>  <MOLECULAR_FORMULA>
C5H2F10O3S

>  <AVERAGE_MASS>
332.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.956496728

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Heptafluorobutylamine
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    0.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.1913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.9941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.3471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    2.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    3.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    3.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    2.5385   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Heptafluorobutylamine

>  <INPUT>
DTXSID10190840

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10190840

>  <PREFERRED_NAME>
1H,1H-Heptafluorobutylamine

>  <CASRN>
374-99-2

>  <INCHIKEY>
WBGBQSRNXPVFDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2

>  <MOLECULAR_FORMULA>
C4H4F7N

>  <AVERAGE_MASS>
199.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
62

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
199.023196274

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Nonafluoro-3,6-dioxaheptan-1-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.7794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    2.1275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    1.5588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.9058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    2.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    0.2528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.6009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.4002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888    0.3792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -0.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358    1.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4369    1.1586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7851    0.5056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Nonafluoro-3,6-dioxaheptan-1-ol

>  <INPUT>
DTXSID40381087

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40381087

>  <PREFERRED_NAME>
1H,1H-Nonafluoro-3,6-dioxaheptan-1-ol

>  <CASRN>
330562-43-1

>  <INCHIKEY>
MRBIEXKSTURAOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethan-1-ol

>  <SMILES>
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O3/c6-2(7,1-15)16-3(8,9)4(10,11)17-5(12,13)14/h15H,1H2

>  <MOLECULAR_FORMULA>
C5H3F9O3

>  <AVERAGE_MASS>
282.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.993847424

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Nonafluoropentyl p-toluenesulfonate
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.0737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    0.0737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -2.1261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -2.1261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    3.9449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -3.5516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -3.5516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    4.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    5.5179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.2521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    5.5917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    5.5917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    7.0910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -5.6777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    7.1647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    7.1647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    8.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   10.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    8.7378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    8.7378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Nonafluoropentyl p-toluenesulfonate

>  <INPUT>
DTXSID50382065

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50382065

>  <PREFERRED_NAME>
1H,1H-Nonafluoropentyl p-toluenesulfonate

>  <CASRN>
883499-79-4

>  <INCHIKEY>
JOEIRBYDVFVESF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F9O3S/c1-7-2-4-8(5-3-7)25(22,23)24-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F9O3S

>  <AVERAGE_MASS>
404.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.012868791

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoro(3,5,5-trimethylhexan-1-ol)
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.7931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.5862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.5862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    2.9441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    0.8892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    2.4274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    0.1923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    4.2540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    2.6077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    4.5183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -0.5047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    1.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -1.2017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.8548   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -1.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.8532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -1.7184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8350    2.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6548    0.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    2.4154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -2.5956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -1.3940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoro(3,5,5-trimethylhexan-1-ol)

>  <INPUT>
DTXSID30380044

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30380044

>  <PREFERRED_NAME>
1H,1H-Perfluoro(3,5,5-trimethylhexan-1-ol)

>  <CASRN>
232267-34-4

>  <INCHIKEY>
OZJOKWZATUYTID-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,6,6,6-Octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2

>  <MOLECULAR_FORMULA>
C9H3F17O

>  <AVERAGE_MASS>
450.095

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.991243488

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoro-1-pentanol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.6586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.5494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -3.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -2.6450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248   -1.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -3.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -3.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -2.5175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoro-1-pentanol

>  <INPUT>
DTXSID20880129

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880129

>  <PREFERRED_NAME>
1H,1H-Perfluoro-1-pentanol

>  <CASRN>
355-28-2

>  <INCHIKEY>
PJRIQFXPYMVWOU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h15H,1H2

>  <MOLECULAR_FORMULA>
C5H3F9O

>  <AVERAGE_MASS>
250.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
250.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoro-1-tetradecanol
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.4539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    1.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    2.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    2.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    3.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    1.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    3.1989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    4.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.9453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.9986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    5.3819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    2.7450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    4.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    6.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    3.5447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753    5.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756    6.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453    4.3444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289    6.3978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292    7.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990    5.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2825    7.1975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.9439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828    8.5808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362    7.9972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    6.7436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364    9.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7898    8.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4598    7.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901   10.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0434    9.5966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7134    8.3430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2437   10.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2970   10.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779    9.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4973   11.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5506   11.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8042   10.5261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoro-1-tetradecanol

>  <INPUT>
DTXSID90380025

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90380025

>  <PREFERRED_NAME>
1H,1H-Perfluoro-1-tetradecanol

>  <CASRN>
15622-57-8

>  <INCHIKEY>
WYCXYEWKMLSDBQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptacosafluorotetradecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H3F27O/c15-2(16,1-42)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H,1H2

>  <MOLECULAR_FORMULA>
C14H3F27O

>  <AVERAGE_MASS>
700.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
699.975275118

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoro-3,6,9-trioxadecan-1-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.8071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.4581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.6142   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.9380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    2.3341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.2618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.0034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.6579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -0.4145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    0.3927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    1.7887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -0.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565    1.1998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494    2.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436   -0.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1217    2.0069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869    1.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0740    2.7158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    0.0545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521    0.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9173    1.4506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoro-3,6,9-trioxadecan-1-ol

>  <INPUT>
DTXSID40380797

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40380797

>  <PREFERRED_NAME>
1H,1H-Perfluoro-3,6,9-trioxadecan-1-ol

>  <CASRN>
147492-57-7

>  <INCHIKEY>
PGUFRYZQAPBGDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethan-1-ol

>  <SMILES>
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13O4/c8-2(9,1-21)22-3(10,11)4(12,13)23-5(14,15)6(16,17)24-7(18,19)20/h21H,1H2

>  <MOLECULAR_FORMULA>
C7H3F13O4

>  <AVERAGE_MASS>
398.076

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.982374696

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoro-n-decyl acrylate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    2.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -0.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    1.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    3.0047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    2.4312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.8151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    1.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    3.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    4.6255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.0520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.4359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    2.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    4.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    6.2588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    3.6406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    5.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    4.4509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    7.0692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    6.4956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    5.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    7.8795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    7.3060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8318    6.0717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2983    8.6899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    8.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773    7.3933   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8116    8.2162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7367    9.8120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0458    7.4931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2801    8.3159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoro-n-decyl acrylate

>  <INPUT>
DTXSID00375104

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00375104

>  <PREFERRED_NAME>
1H,1H-Perfluoro-n-decyl acrylate

>  <CASRN>
335-83-1

>  <INCHIKEY>
QPVJROJBHCURKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C13H5F19O2/c1-2-4(33)34-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)32/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C13H5F19O2

>  <AVERAGE_MASS>
554.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.998614498

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorobutyl acrylate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    0.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    1.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -1.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.1439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    1.6783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -1.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    0.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752    1.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -1.1748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    0.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    1.6183   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394    1.6903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2186    0.5035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2186    3.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7530    3.0928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorobutyl acrylate

>  <INPUT>
DTXSID8059978

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059978

>  <PREFERRED_NAME>
1H,1H-Perfluorobutyl acrylate

>  <CASRN>
424-64-6

>  <INCHIKEY>
PLXOUIVCSUBZIX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C7H5F7O2

>  <AVERAGE_MASS>
254.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
54

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorobutyl perfluorobutanesulfonate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.2467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    1.3756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.7953   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.6663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -1.9130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.3326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.9243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.0430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -2.5793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.9990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    2.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    1.7195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -0.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -3.2456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -2.6760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    0.4729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    3.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    2.5148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -3.3531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -1.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -3.9227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.3101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    1.2682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    3.8905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorobutyl perfluorobutanesulfonate

>  <INPUT>
DTXSID70382047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70382047

>  <PREFERRED_NAME>
1H,1H-Perfluorobutyl perfluorobutanesulfonate

>  <CASRN>
883499-32-9

>  <INCHIKEY>
TXGIYYDHRSACPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F16O3S/c9-2(10,3(11,12)6(17,18)19)1-27-28(25,26)8(23,24)5(15,16)4(13,14)7(20,21)22/h1H2

>  <MOLECULAR_FORMULA>
C8H2F16O3S

>  <AVERAGE_MASS>
482.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.946915706

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoroheptylamine
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.5518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -1.9883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -2.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307   -1.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -3.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5917   -1.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -4.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.9766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9527   -2.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960   -5.2100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5268   -4.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8878   -3.8596   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoroheptylamine

>  <INPUT>
DTXSID10379835

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379835

>  <PREFERRED_NAME>
1H,1H-Perfluoroheptylamine

>  <CASRN>
423-49-4

>  <INCHIKEY>
RWJCANHSJXNRDM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H4F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1,21H2

>  <MOLECULAR_FORMULA>
C7H4F13N

>  <AVERAGE_MASS>
349.095

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.013615252

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorohexadecan-1-ol
Actelion Java MolfileCreator 1.0

 48 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    0.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.1817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.4536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.9809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    2.3977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    3.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    1.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    3.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    4.5794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    1.9441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    3.9961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    5.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    2.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    4.7954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    6.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    3.5425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699    5.5946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    6.9771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396    4.3418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228    6.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235    7.7763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    5.1410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    7.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    8.5755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9560    5.9402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5285    7.9923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    6.7395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292    9.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7813    8.7915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509    7.5387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9821   10.1740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0342    9.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7038    8.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349   10.9732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2870   10.3900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9674    9.1371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4878   11.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5399   11.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    9.9364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7406   12.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7927   11.9884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4623   10.7356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9935   13.3709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0456   12.7877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2984   12.1073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorohexadecan-1-ol

>  <INPUT>
DTXSID80381965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80381965

>  <PREFERRED_NAME>
1H,1H-Perfluorohexadecan-1-ol

>  <CASRN>
216144-94-4

>  <INCHIKEY>
KOOXQXFAIXTUHZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Hentriacontafluorohexadecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h48H,1H2

>  <MOLECULAR_FORMULA>
C16H3F31O

>  <AVERAGE_MASS>
800.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
799.96888777

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorohexylamine
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.4549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.4044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    3.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    3.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    4.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    2.7509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    5.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    4.1372   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorohexylamine

>  <INPUT>
DTXSID50620171

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50620171

>  <PREFERRED_NAME>
1H,1H-Perfluorohexylamine

>  <CASRN>
355-34-0

>  <INCHIKEY>
FDIHRNYGDZQEAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F11N/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h1,18H2

>  <MOLECULAR_FORMULA>
C6H4F11N

>  <AVERAGE_MASS>
299.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.016808926

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorononylamine
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.6601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.8952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -1.3203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -3.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -2.6405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393   -1.2777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -3.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -3.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021   -1.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -4.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1771   -3.9608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -2.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169   -5.1958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5399   -4.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -3.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798   -5.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9028   -5.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6907   -3.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2426   -6.5161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2656   -5.9412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6285   -5.1533   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorononylamine

>  <INPUT>
DTXSID50379930

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379930

>  <PREFERRED_NAME>
1H,1H-Perfluorononylamine

>  <CASRN>
355-47-5

>  <INCHIKEY>
IHVFAVFXCUPMEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F17N/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1,27H2

>  <MOLECULAR_FORMULA>
C9H4F17N

>  <AVERAGE_MASS>
449.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.007227904

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorooctyl acrylate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.3231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    1.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.2509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187    0.2165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    1.7561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -1.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583    0.2887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    1.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305   -1.1066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979    0.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700    1.9004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700   -1.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2374    0.4330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3096    1.9726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3096   -0.9622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7770    0.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8492    2.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8492   -0.8901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3166    0.5773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0984    1.9124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6380    1.9846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4198    0.7938   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4198    3.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9594    3.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorooctyl acrylate

>  <INPUT>
DTXSID5059799

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059799

>  <PREFERRED_NAME>
1H,1H-Perfluorooctyl acrylate

>  <CASRN>
307-98-2

>  <INCHIKEY>
YSQGYEYXKXGAQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C11H5F15O2

>  <AVERAGE_MASS>
454.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.005001846

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluorooctylamine
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.3730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -1.2981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    1.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    0.2247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -1.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    1.8223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    0.2996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -1.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    1.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    0.3744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.9721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    0.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -0.9985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122    2.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1350    0.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601   -0.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601    2.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828    0.5991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943    1.9846   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluorooctylamine

>  <INPUT>
DTXSID50184723

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50184723

>  <PREFERRED_NAME>
1H,1H-Perfluorooctylamine

>  <CASRN>
307-29-9

>  <INCHIKEY>
HZCZXRSVKNFILZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1,24H2

>  <MOLECULAR_FORMULA>
C8H4F15N

>  <AVERAGE_MASS>
399.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
60

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.010421578

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Perfluoropentylamine
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.6586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.5494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -3.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -2.6450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248   -1.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -3.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -3.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -2.5175   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Perfluoropentylamine

>  <INPUT>
DTXSID60377826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60377826

>  <PREFERRED_NAME>
1H,1H-Perfluoropentylamine

>  <CASRN>
355-27-1

>  <INCHIKEY>
SUNUNYBGDFIAME-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F9N/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1,15H2

>  <MOLECULAR_FORMULA>
C5H4F9N

>  <AVERAGE_MASS>
249.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
249.0200026

>  <MOL_FILE>
MOL_FILE

$$$$
1H,1H-Tridecafluoro-1-iodoheptane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.6711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    1.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    3.1175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.4763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    2.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    3.9185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    1.2773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    3.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    2.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    4.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    4.1350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    4.9361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    2.8794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    5.5206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
1H,1H-Tridecafluoro-1-iodoheptane

>  <INPUT>
DTXSID20382052

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382052

>  <PREFERRED_NAME>
1H,1H-Tridecafluoro-1-iodoheptane

>  <CASRN>
212563-43-4

>  <INCHIKEY>
GBDROMNKGSCMDH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-iodoheptane

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

>  <INCHI_STRING>
InChI=1S/C7H2F13I/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2

>  <MOLECULAR_FORMULA>
C7H2F13I

>  <AVERAGE_MASS>
459.977

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
459.89936

>  <MOL_FILE>
MOL_FILE

$$$$
1H,2H,2H-perfluorooctanal (2,4-dinitrophenyl)hydrazone
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    3.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    1.6704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.6704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    3.2659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    0.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    3.3407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    1.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    0.3740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    3.4155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    1.8947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344    0.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344    3.4903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552    1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    0.5235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    3.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    2.0443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117    0.8103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.8850   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4682   -0.3490   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -0.2742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247    1.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -1.5083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8145    2.4931   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0707    1.1842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0707   -1.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    3.8768   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189    2.5679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7813   -0.0499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2272    0.0249   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9502   -1.2091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9502    1.4086   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  4  27   1  31  -1  33   1  35  -1
M  END
>  <Molecule Name>
1H,2H,2H-perfluorooctanal (2,4-dinitrophenyl)hydrazone

>  <INPUT>
DTXSID60897094

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897094

>  <PREFERRED_NAME>
1H,2H,2H-perfluorooctanal (2,4-dinitrophenyl)hydrazone

>  <CASRN>
128917-19-1

>  <INCHIKEY>
DFKGWBDJNHAXEO-KLCRIKRISA-N

>  <IUPAC_NAME>
(2E)-1-(2,4-Dinitrophenyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylidene)hydrazine

>  <SMILES>
[O-][N+](=O)C1=CC(=C(N\N=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C14H7F13N4O4/c15-9(16,10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27)3-4-28-29-7-2-1-6(30(32)33)5-8(7)31(34)35/h1-2,4-5,29H,3H2/b28-4+

>  <MOLECULAR_FORMULA>
C14H7F13N4O4

>  <AVERAGE_MASS>
542.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
542.02597084

>  <MOL_FILE>
MOL_FILE

$$$$
1H,2H-Hexafluorocyclopentene
Actelion Java MolfileCreator 1.0

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.5107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.8045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.4867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    2.7805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    2.7805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.6469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.2724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    1.9407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
1H,2H-Hexafluorocyclopentene

>  <INPUT>
DTXSID10461880

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10461880

>  <PREFERRED_NAME>
1H,2H-Hexafluorocyclopentene

>  <CASRN>
1005-73-8

>  <INCHIKEY>
FHQKLIHFKVAEEP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5-Hexafluorocyclopent-1-ene

>  <SMILES>
FC1(F)C=CC(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F6/c6-3(7)1-2-4(8,9)5(3,10)11/h1-2H

>  <MOLECULAR_FORMULA>
C5H2F6

>  <AVERAGE_MASS>
176.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
176.006069042

>  <MOL_FILE>
MOL_FILE

$$$$
1H,6H-Perfluorohexane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.7182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.4364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    0.6563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.9441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    1.4612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.0308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.1392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -2.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -3.1700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    2.8356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    1.3126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    3.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -4.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -3.0957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    4.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    3.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Molecule Name>
1H,6H-Perfluorohexane

>  <INPUT>
DTXSID5075230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5075230

>  <PREFERRED_NAME>
1H,6H-Perfluorohexane

>  <CASRN>
336-07-2

>  <INCHIKEY>
UYDBQWIWVMBDME-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6H2F12/c7-1(8)3(11,12)5(15,16)6(17,18)4(13,14)2(9)10/h1-2H

>  <MOLECULAR_FORMULA>
C6H2F12

>  <AVERAGE_MASS>
302.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.99648802

>  <MOL_FILE>
MOL_FILE

$$$$
1H,8H-Perfluorooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -2.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -1.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.3962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -3.1694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -2.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -0.8295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.7704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -3.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.3799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.5875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.0304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -2.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -4.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    3.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
1H,8H-Perfluorooctane

>  <INPUT>
DTXSID60379941

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379941

>  <PREFERRED_NAME>
1H,8H-Perfluorooctane

>  <CASRN>
307-99-3

>  <INCHIKEY>
JCRVQXKRULILSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H2F16/c9-1(10)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F16

>  <AVERAGE_MASS>
402.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.990100672

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Nonafluorobutane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    2.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.8325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
1H-Nonafluorobutane

>  <INPUT>
DTXSID20379700

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379700

>  <PREFERRED_NAME>
1H-Nonafluorobutane

>  <CASRN>
375-17-7

>  <INCHIKEY>
ZQTIKDIHRRLSRV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H

>  <MOLECULAR_FORMULA>
C4HF9

>  <AVERAGE_MASS>
220.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
219.993453499

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Perfluoro-1-heptene
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -2.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -2.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -3.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -3.3028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -0.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -2.7192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -1.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -3.9485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -3.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.9866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -4.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -4.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -2.6323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -5.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -4.6562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3439   -5.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727   -3.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200   -5.8854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
1H-Perfluoro-1-heptene

>  <INPUT>
DTXSID00469991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00469991

>  <PREFERRED_NAME>
1H-Perfluoro-1-heptene

>  <CASRN>
75180-14-2

>  <INCHIKEY>
RYSDCNCCQRHRHH-OWOJBTEDSA-N

>  <IUPAC_NAME>
(1E)-1,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluorohept-1-ene

>  <SMILES>
F\C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13/c8-1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H/b2-1+

>  <MOLECULAR_FORMULA>
C7HF13

>  <AVERAGE_MASS>
332.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Perfluoro-3,3-bis(trifluoromethyl)hexyne
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -1.1817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -1.1817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -2.4900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    0.3587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.0551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.3423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    0.4853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -0.9285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745   -2.2368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.7725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -0.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -3.5451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    2.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    1.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    3.2708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.7386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -2.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8288   -0.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  3  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Molecule Name>
1H-Perfluoro-3,3-bis(trifluoromethyl)hexyne

>  <INPUT>
DTXSID60893374

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893374

>  <PREFERRED_NAME>
1H-Perfluoro-3,3-bis(trifluoromethyl)hexyne

>  <CASRN>
261503-44-0

>  <INCHIKEY>
UEYXJPFQJDFMGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne

>  <SMILES>
[H]C#CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h1H

>  <MOLECULAR_FORMULA>
C8HF13

>  <AVERAGE_MASS>
344.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Perfluorohexane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    2.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    4.1475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    6.4517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
1H-Perfluorohexane

>  <INPUT>
DTXSID20188995

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20188995

>  <PREFERRED_NAME>
1H-Perfluorohexane

>  <CASRN>
355-37-3

>  <INCHIKEY>
XJSRKJAHJGCPGC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6HF13/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H

>  <MOLECULAR_FORMULA>
C6HF13

>  <AVERAGE_MASS>
320.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Perfluorononane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.7097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.5234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -3.1655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -2.5797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973   -1.2166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -3.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -3.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   -1.8588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -4.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786   -3.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0122   -2.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139   -5.0919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5417   -4.5061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3753   -3.1430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8995   -5.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9048   -5.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7384   -3.7964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -6.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2679   -5.8016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6309   -4.9680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3354   -7.2210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
1H-Perfluorononane

>  <INPUT>
DTXSID70335836

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70335836

>  <PREFERRED_NAME>
1H-Perfluorononane

>  <CASRN>
375-94-0

>  <INCHIKEY>
CUNIPPSHVAZKID-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononane

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

>  <INCHI_STRING>
InChI=1S/C9HF19/c10-1(11)2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)28/h1H

>  <MOLECULAR_FORMULA>
C9HF19

>  <AVERAGE_MASS>
470.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.977485129

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Perfluorooct-1-yne
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.8970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -2.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -1.9823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -3.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -2.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -1.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -3.8793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -3.3144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -4.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848   -3.9752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735   -2.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5241   -5.2114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -4.6466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9131   -5.3074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
>  <Molecule Name>
1H-Perfluorooct-1-yne

>  <INPUT>
DTXSID70379997

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379997

>  <PREFERRED_NAME>
1H-Perfluorooct-1-yne

>  <CASRN>
55756-24-6

>  <INCHIKEY>
QRRGZVPIVBHZCM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yne

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

>  <INCHI_STRING>
InChI=1S/C8HF13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H

>  <MOLECULAR_FORMULA>
C8HF13

>  <AVERAGE_MASS>
344.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
1H-Pyrrol-2-yl(perfluoropropyl)methanol
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.4815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.4572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    1.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.9994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    3.2301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    2.9144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    4.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    5.2459   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    5.4645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    7.0188   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    5.0638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    7.5653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    6.3267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Molecule Name>
1H-Pyrrol-2-yl(perfluoropropyl)methanol

>  <INPUT>
DTXSID40897012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897012

>  <PREFERRED_NAME>
1H-Pyrrol-2-yl(perfluoropropyl)methanol

>  <CASRN>
159355-62-1

>  <INCHIKEY>
YYGDMWPVPDWMPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(1H-pyrrol-2-yl)butan-1-ol

>  <SMILES>
OC(C1=CC=CN1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H6F7NO/c9-6(10,7(11,12)8(13,14)15)5(17)4-2-1-3-16-4/h1-3,5,16-17H

>  <MOLECULAR_FORMULA>
C8H6F7NO

>  <AVERAGE_MASS>
265.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
1h,1h-perfluoro-3,6,9-trioxatridecan-1-ol
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -0.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.8834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    0.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -1.3121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.5395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -1.9681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -3.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -2.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -1.2697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -3.8515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -3.2802   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263   -2.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -3.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4597   -1.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4807   -1.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2637   -2.9416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8247   -0.3598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8351   -0.9311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1895   -1.5872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9725   -0.2328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5334   -2.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5439   -2.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3269   -0.8888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8878   -3.4706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8982   -2.8992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2526   -2.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0356   -3.3436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5860   -0.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6070   -1.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9614   -1.9893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
1h,1h-perfluoro-3,6,9-trioxatridecan-1-ol

>  <INPUT>
DTXSID20381045

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20381045

>  <PREFERRED_NAME>
1h,1h-perfluoro-3,6,9-trioxatridecan-1-ol

>  <CASRN>
317817-24-6

>  <INCHIKEY>
WDIFKQOHZPTQIR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}ethan-1-ol

>  <SMILES>
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F19O4/c11-2(12,1-30)31-7(22,23)8(24,25)33-10(28,29)9(26,27)32-6(20,21)4(15,16)3(13,14)5(17,18)19/h30H,1H2

>  <MOLECULAR_FORMULA>
C10H3F19O4

>  <AVERAGE_MASS>
548.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.972793674

>  <MOL_FILE>
MOL_FILE

$$$$
1h,1h-perfluoro-3,6-dioxadecan-1-ol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -0.6558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -1.8827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.6981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -1.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.9779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -3.2049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -2.6337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -1.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -3.8607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -3.2895   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233   -2.5068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9060   -3.7338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675   -1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772   -1.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2599   -2.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214   -0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8311   -0.9414   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1850   -1.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9677   -0.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5292   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5389   -2.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8928   -1.4808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
1h,1h-perfluoro-3,6-dioxadecan-1-ol

>  <INPUT>
DTXSID50381038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50381038

>  <PREFERRED_NAME>
1h,1h-perfluoro-3,6-dioxadecan-1-ol

>  <CASRN>
152914-73-3

>  <INCHIKEY>
ZPLAXWXACBJHSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethan-1-ol

>  <SMILES>
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F15O3/c9-2(10,1-24)25-7(20,21)8(22,23)26-6(18,19)4(13,14)3(11,12)5(15,16)17/h24H,1H2

>  <MOLECULAR_FORMULA>
C8H3F15O3

>  <AVERAGE_MASS>
432.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.984266402

>  <MOL_FILE>
MOL_FILE

$$$$
1h,1h-perfluorohexyl p-toluenesulfonate
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -2.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -2.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    3.9366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -3.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -3.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    4.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    4.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    5.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    5.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    5.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    7.0760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -5.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    7.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    7.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    8.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    8.7193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    8.7193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   10.2155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   11.7852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   10.2891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   10.2891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
1h,1h-perfluorohexyl p-toluenesulfonate

>  <INPUT>
DTXSID60382071

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60382071

>  <PREFERRED_NAME>
1h,1h-perfluorohexyl p-toluenesulfonate

>  <CASRN>
355-77-1

>  <INCHIKEY>
HDIPCCMMPQAPRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F11O3S/c1-7-2-4-8(5-3-7)28(25,26)27-6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F11O3S

>  <AVERAGE_MASS>
454.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.009675117

>  <MOL_FILE>
MOL_FILE

$$$$
1h,1h-perfluorooctadecan-1-ol
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.1818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -0.4536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    2.3978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    3.7803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    1.1449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    3.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    4.5796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    1.9442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    3.9963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    5.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    2.7434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    4.7956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    6.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    3.5427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703    5.5948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    6.9773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399    4.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232    6.3941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239    7.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928    5.1412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761    7.1934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768    8.5759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9457    5.9405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5290    7.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    9.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    6.7397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    8.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623    7.5390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826   10.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0348    9.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7044    8.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2355   10.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2877   10.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    9.1375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   11.7729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5406   11.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2102    9.9368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7413   12.5722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7935   11.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4739   10.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9942   13.3715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   12.7882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7268   11.5353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2471   14.1707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2993   13.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9797   12.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5000   14.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5522   14.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8051   13.7063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Molecule Name>
1h,1h-perfluorooctadecan-1-ol

>  <INPUT>
DTXSID30379938

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379938

>  <PREFERRED_NAME>
1h,1h-perfluorooctadecan-1-ol

>  <CASRN>
242142-82-1

>  <INCHIKEY>
FRVXTIVSYJQTRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Pentatriacontafluorooctadecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H3F35O/c19-2(20,1-54)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h54H,1H2

>  <MOLECULAR_FORMULA>
C18H3F35O

>  <AVERAGE_MASS>
900.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
899.962500422

>  <MOL_FILE>
MOL_FILE

$$$$
1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene
Actelion Java MolfileCreator 1.0

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.3392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    2.4836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.1461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.4593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -1.2661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    3.4089   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    3.4089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -2.3862   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -3.7984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    4.8942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    4.8942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -3.7254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -4.5776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    6.1603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -4.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    7.6456   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    6.2334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -5.4664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -2.6419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -4.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    8.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    7.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -5.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -3.0436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856   -4.9307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   10.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838   -6.2699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334   -3.4454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5709   -5.3324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   10.2022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   10.2022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   11.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1187   -3.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0561   -5.7342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   11.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   11.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   13.2459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6544   -7.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6040   -4.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5414   -6.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   13.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   13.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   14.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0267   -6.5377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1397   -7.4752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0893   -4.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   14.8773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   14.8773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   16.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   16.4356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   16.4356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   17.9209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   19.4792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   17.9939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   17.9939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
  5  7  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene

>  <INPUT>
DTXSID10896198

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896198

>  <PREFERRED_NAME>
1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene

>  <CASRN>
446043-85-2

>  <INCHIKEY>
UBMTYFFPSPVBSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H8F26S4/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)15-7-5-13(57-15)11-3-1-9(55-11)10-2-4-12(56-10)14-6-8-16(58-14)18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H

>  <MOLECULAR_FORMULA>
C28H8F26S4

>  <AVERAGE_MASS>
966.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
965.909367192

>  <MOL_FILE>
MOL_FILE

$$$$
2λ5,4λ5,6λ5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexakis[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-
Actelion Java MolfileCreator 1.0

180180  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.8630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.6164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -1.0726   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.4671   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -2.2684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -0.2466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.7520   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.7999   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -3.1314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -1.2328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -2.1698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.7274   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    2.9958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    3.3533   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.8986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -3.9944   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -4.2163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    0.9986   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    1.9232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -0.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -3.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    2.7862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    3.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -5.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -3.2054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -5.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -5.2889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.1356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    2.2931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.7136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    3.4766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -0.6904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -4.4629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    3.9821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    5.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -6.8546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -5.9053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -5.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    1.3684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724    0.7890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230   -1.1712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340   -2.0958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -4.6724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -5.8683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -4.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    5.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422    5.1902   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025    3.1067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    7.0888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    6.1025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -3.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -6.7683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -5.2519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -1.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.5055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216   -1.5904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559   -0.1603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286   -1.7383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751   -2.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -3.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -6.7559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -5.8067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107    6.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    2.0465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1984    2.2068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0381    4.3026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    7.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    4.7587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    7.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    6.6820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -7.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -3.6739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -6.6820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -5.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    0.6041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -2.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846   -0.3575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -2.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4668   -1.2452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5929    1.0726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6887    0.8507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -7.8162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -5.5601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -7.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    7.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    6.2505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    8.1737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    9.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    6.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    8.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -8.3586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -6.8053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -8.8394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    2.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -0.7397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    1.2082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8257    2.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996   -0.2342   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9215    1.8616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135   -6.4477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -8.7038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -8.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    7.7422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4710    8.7655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    9.6778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    7.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    9.8134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    9.1600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -9.5668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -8.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929  -10.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    2.6999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3298   -0.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928    1.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2776   -0.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0585    3.0944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9325    0.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1420    2.8725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354  -10.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216   -7.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107   -9.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942   -9.4189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   10.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    9.2463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   10.2695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   11.1695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   11.2928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    7.9395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   10.5161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    9.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011   -9.2216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368  -10.7750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203  -11.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612    0.4931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5763    3.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242    2.4410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8215   -1.5041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8941    1.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7694   -0.6411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -9.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0888  -10.3188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382  -11.5147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    9.3572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   11.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1353   11.4530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   11.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   11.1079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   12.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2886   -1.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3735    0.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2365   -1.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327  -11.1695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916  -11.7243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409  -12.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3435   10.5654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751   12.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1709   12.6612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   13.1790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   12.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   14.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8652    0.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7803   -2.4410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7282   -1.5780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820  -13.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355  -12.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313  -14.3256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0983   13.6968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3791   11.7736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1942   13.8694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   14.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   14.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   15.9652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 31 42  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 35 45  1  0  0  0  0
 35 46  1  0  0  0  0
 35 47  1  0  0  0  0
 36 48  1  0  0  0  0
 36 49  1  0  0  0  0
 36 50  1  0  0  0  0
 37 51  1  0  0  0  0
 37 52  1  0  0  0  0
 37 53  1  0  0  0  0
 38 54  1  0  0  0  0
 38 55  1  0  0  0  0
 38 56  1  0  0  0  0
 41 57  1  0  0  0  0
 41 58  1  0  0  0  0
 41 59  1  0  0  0  0
 44 60  1  0  0  0  0
 44 61  1  0  0  0  0
 44 62  1  0  0  0  0
 46 63  1  0  0  0  0
 47 64  1  0  0  0  0
 47 65  1  0  0  0  0
 47 66  1  0  0  0  0
 49 67  1  0  0  0  0
 50 68  1  0  0  0  0
 50 69  1  0  0  0  0
 50 70  1  0  0  0  0
 52 71  1  0  0  0  0
 53 72  1  0  0  0  0
 53 73  1  0  0  0  0
 53 74  1  0  0  0  0
 55 75  1  0  0  0  0
 56 76  1  0  0  0  0
 56 77  1  0  0  0  0
 56 78  1  0  0  0  0
 58 79  1  0  0  0  0
 59 80  1  0  0  0  0
 59 81  1  0  0  0  0
 59 82  1  0  0  0  0
 61 83  1  0  0  0  0
 62 84  1  0  0  0  0
 62 85  1  0  0  0  0
 62 86  1  0  0  0  0
 63 87  1  0  0  0  0
 63 88  1  0  0  0  0
 63 89  1  0  0  0  0
 67 90  1  0  0  0  0
 67 91  1  0  0  0  0
 67 92  1  0  0  0  0
 71 93  1  0  0  0  0
 71 94  1  0  0  0  0
 71 95  1  0  0  0  0
 75 96  1  0  0  0  0
 75 97  1  0  0  0  0
 75 98  1  0  0  0  0
 79 99  1  0  0  0  0
 79100  1  0  0  0  0
 79101  1  0  0  0  0
 83102  1  0  0  0  0
 83103  1  0  0  0  0
 83104  1  0  0  0  0
 89105  1  0  0  0  0
 89106  1  0  0  0  0
 89107  1  0  0  0  0
 92108  1  0  0  0  0
 92109  1  0  0  0  0
 92110  1  0  0  0  0
 95111  1  0  0  0  0
 95112  1  0  0  0  0
 95113  1  0  0  0  0
 98114  1  0  0  0  0
 98115  1  0  0  0  0
 98116  1  0  0  0  0
101117  1  0  0  0  0
101118  1  0  0  0  0
101119  1  0  0  0  0
104120  1  0  0  0  0
104121  1  0  0  0  0
104122  1  0  0  0  0
106123  1  0  0  0  0
107124  1  0  0  0  0
107125  1  0  0  0  0
107126  1  0  0  0  0
109127  1  0  0  0  0
110128  1  0  0  0  0
110129  1  0  0  0  0
110130  1  0  0  0  0
112131  1  0  0  0  0
113132  1  0  0  0  0
113133  1  0  0  0  0
113134  1  0  0  0  0
115135  1  0  0  0  0
116136  1  0  0  0  0
116137  1  0  0  0  0
116138  1  0  0  0  0
119139  1  0  0  0  0
119140  1  0  0  0  0
119141  1  0  0  0  0
122142  1  0  0  0  0
122143  1  0  0  0  0
122144  1  0  0  0  0
123145  1  0  0  0  0
123146  1  0  0  0  0
123147  1  0  0  0  0
127148  1  0  0  0  0
127149  1  0  0  0  0
127150  1  0  0  0  0
131151  1  0  0  0  0
131152  1  0  0  0  0
131153  1  0  0  0  0
135154  1  0  0  0  0
135155  1  0  0  0  0
135156  1  0  0  0  0
147157  1  0  0  0  0
147158  1  0  0  0  0
147159  1  0  0  0  0
150160  1  0  0  0  0
150161  1  0  0  0  0
150162  1  0  0  0  0
153163  1  0  0  0  0
153164  1  0  0  0  0
153165  1  0  0  0  0
156166  1  0  0  0  0
156167  1  0  0  0  0
156168  1  0  0  0  0
159169  1  0  0  0  0
159170  1  0  0  0  0
159171  1  0  0  0  0
162172  1  0  0  0  0
162173  1  0  0  0  0
162174  1  0  0  0  0
165175  1  0  0  0  0
165176  1  0  0  0  0
165177  1  0  0  0  0
168178  1  0  0  0  0
168179  1  0  0  0  0
168180  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
2λ5,4λ5,6λ5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexakis[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-

>  <INPUT>
DTXSID60897190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897190

>  <PREFERRED_NAME>
2λ5,4λ5,6λ5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexakis[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-

>  <CASRN>
1383437-42-0

>  <INCHIKEY>
XBZUOIVOOVILBJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,6,6-Hexakis{2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <SMILES>
FC(F)(F)C(F)(COP1(OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)=NP(OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)(OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)=NP(OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)(OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)=N1)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C54H12F102N3O18P3/c55-7(25(79,80)81,166-49(145,146)19(73,37(115,116)117)172-43(133,134)13(61,62)31(97,98)99)1-160-178(161-2-8(56,26(82,83)84)167-50(147,148)20(74,38(118,119)120)173-44(135,136)14(63,64)32(100,101)102)157-179(162-3-9(57,27(85,86)87)168-51(149,150)21(75,39(121,122)123)174-45(137,138)15(65,66)33(103,104)105,163-4-10(58,28(88,89)90)169-52(151,152)22(76,40(124,125)126)175-46(139,140)16(67,68)34(106,107)108)159-180(158-178,164-5-11(59,29(91,92)93)170-53(153,154)23(77,41(127,128)129)176-47(141,142)17(69,70)35(109,110)111)165-6-12(60,30(94,95)96)171-54(155,156)24(78,42(130,131)132)177-48(143,144)18(71,72)36(112,113)114/h1-6H2

>  <MOLECULAR_FORMULA>
C54H12F102N3O18P3

>  <AVERAGE_MASS>
3021.451

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
3020.769994178

>  <MOL_FILE>
MOL_FILE

$$$$
2'-Deoxy-5-(heptafluoropropyl)uridine
Actelion Java MolfileCreator 1.0

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.7056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.6685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.9311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.0495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -2.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -2.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -0.7551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -3.3547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963   -2.8472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -2.0425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -4.2832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -0.4580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2445   -2.7605   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -5.0011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -4.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189   -6.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6928   -4.9145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -7.2294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -7.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978   -8.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371   -8.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387   -9.7299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -9.7299   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692  -11.0297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 16  1  1  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
2'-Deoxy-5-(heptafluoropropyl)uridine

>  <INPUT>
DTXSID80896286

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896286

>  <PREFERRED_NAME>
2'-Deoxy-5-(heptafluoropropyl)uridine

>  <CASRN>
1033630-69-1

>  <INCHIKEY>
RUBJGSLXONDMLG-RRKCRQDMSA-N

>  <IUPAC_NAME>
2'-Deoxy-5-(heptafluoropropyl)uridine

>  <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F7N2O5/c13-10(14,11(15,16)12(17,18)19)4-2-21(9(25)20-8(4)24)7-1-5(23)6(3-22)26-7/h2,5-7,22-23H,1,3H2,(H,20,24,25)/t5-,6+,7+/m0/s1

>  <MOLECULAR_FORMULA>
C12H11F7N2O5

>  <AVERAGE_MASS>
396.218

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.055618603

>  <MOL_FILE>
MOL_FILE

$$$$
2'-Deoxy-5-(nonafluorobutyl)uridine
Actelion Java MolfileCreator 1.0

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.9279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.4088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -0.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -2.6323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153   -2.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -3.3367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870   -2.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -4.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903   -1.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -3.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305   -2.7188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9329   -4.9556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047   -1.1370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6023   -3.4232   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047   -5.6600   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6764   -4.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3788   -7.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0482   -5.5612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419   -7.8845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6641   -7.8845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -9.2439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563   -9.2439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071  -10.3809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1955  -10.3809   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7239  -11.6785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 19  1  6  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  1  0  0  0
 27 29  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2'-Deoxy-5-(nonafluorobutyl)uridine

>  <INPUT>
DTXSID10628658

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10628658

>  <PREFERRED_NAME>
2'-Deoxy-5-(nonafluorobutyl)uridine

>  <CASRN>
58671-35-5

>  <INCHIKEY>
JTJAXTDUPYESRS-RRKCRQDMSA-N

>  <IUPAC_NAME>
2'-Deoxy-5-(nonafluorobutyl)uridine

>  <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F9N2O5/c14-10(15,11(16,17)12(18,19)13(20,21)22)4-2-24(9(28)23-8(4)27)7-1-5(26)6(3-25)29-7/h2,5-7,25-26H,1,3H2,(H,23,27,28)/t5-,6+,7+/m0/s1

>  <MOLECULAR_FORMULA>
C13H11F9N2O5

>  <AVERAGE_MASS>
446.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.052424929

>  <MOL_FILE>
MOL_FILE

$$$$
2'-Deoxy-5-(tridecafluorohexyl)uridine
Actelion Java MolfileCreator 1.0

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.6664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.9250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.6284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -2.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -0.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -2.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -4.0475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -3.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -2.1718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -4.7632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184   -4.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -2.8752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -5.4666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -4.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9578   -4.1585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621   -6.3921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0318   -2.5790   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3275   -4.8742   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0318   -7.1078   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4016   -6.3057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1059   -8.5392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7713   -7.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892   -9.3289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -9.3289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820  -10.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5259  -10.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9198  -11.8216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7362  -11.8216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3522  -13.1173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 25  1  1  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 32 34  1  6  0  0  0
 33 35  1  0  0  0  0
 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
2'-Deoxy-5-(tridecafluorohexyl)uridine

>  <INPUT>
DTXSID90896737

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896737

>  <PREFERRED_NAME>
2'-Deoxy-5-(tridecafluorohexyl)uridine

>  <CASRN>
144862-39-5

>  <INCHIKEY>
JJXLHDOGDUREHR-RRKCRQDMSA-N

>  <IUPAC_NAME>
2'-Deoxy-5-(tridecafluorohexyl)uridine

>  <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H11F13N2O5/c16-10(17,11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28)4-2-30(9(34)29-8(4)33)7-1-5(32)6(3-31)35-7/h2,5-7,31-32H,1,3H2,(H,29,33,34)/t5-,6+,7+/m0/s1

>  <MOLECULAR_FORMULA>
C15H11F13N2O5

>  <AVERAGE_MASS>
546.241

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
546.046037581

>  <MOL_FILE>
MOL_FILE

$$$$
2(5H)-Furanone, 5-(heptafluoropropyl)-
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -1.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.8507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -2.8507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -4.3895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -4.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -4.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -5.8527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -6.6600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -6.6600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -8.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -8.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -9.2079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
2(5H)-Furanone, 5-(heptafluoropropyl)-

>  <INPUT>
DTXSID20434227

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20434227

>  <PREFERRED_NAME>
2(5H)-Furanone, 5-(heptafluoropropyl)-

>  <CASRN>
143469-51-6

>  <INCHIKEY>
CNLNFEHEUBCQRA-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)furan-2(5H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1OC(=O)C=C1

>  <INCHI_STRING>
InChI=1S/C7H3F7O2/c8-5(9,3-1-2-4(15)16-3)6(10,11)7(12,13)14/h1-3H

>  <MOLECULAR_FORMULA>
C7H3F7O2

>  <AVERAGE_MASS>
252.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
252.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
2(Perfluoro-2-propyl)ethanol
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    0.8488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.9037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.3944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -2.5949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378   -2.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -2.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.7397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -3.2860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    1.5036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    2.2917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
2(Perfluoro-2-propyl)ethanol

>  <INPUT>
DTXSID00382171

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00382171

>  <PREFERRED_NAME>
2(Perfluoro-2-propyl)ethanol

>  <CASRN>
90999-87-4

>  <INCHIKEY>
KKVIDVONCZYZLR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butan-1-ol

>  <SMILES>
OCCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H5F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h13H,1-2H2

>  <MOLECULAR_FORMULA>
C5H5F7O

>  <AVERAGE_MASS>
214.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
214.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
2,2'-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)imino)bisethanol
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.8659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.7194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.5290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -1.9445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -3.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -0.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -2.5852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -1.2252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -3.8104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -3.2259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320   -1.8659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -4.4511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1603   -3.8666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9921   -2.5065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196   -5.0918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5204   -4.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3522   -3.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797   -5.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8804   -5.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7122   -3.7879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2173   -6.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2405   -5.7887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6005   -4.9569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9606   -5.5976   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3207   -4.7658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0280   -7.0138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6807   -5.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3881   -7.6545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0408   -4.5747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4555   -9.0708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
2,2'-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)imino)bisethanol

>  <INPUT>
DTXSID90181998

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90181998

>  <PREFERRED_NAME>
2,2'-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)imino)bisethanol

>  <CASRN>
27607-36-9

>  <INCHIKEY>
MOUDFVMYURTYQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)azanediyl]di(ethan-1-ol)

>  <SMILES>
OCCN(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F17NO2/c15-7(16,1-2-32(3-5-33)4-6-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h33-34H,1-6H2

>  <MOLECULAR_FORMULA>
C14H14F17NO2

>  <AVERAGE_MASS>
551.244

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
551.075307466

>  <MOL_FILE>
MOL_FILE

$$$$
2,2'-[(2,2,3,3,4,4-Hexafluoropentane-1,5-diyl)bis(oxymethylene)]bis(oxirane)
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -2.4481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -1.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -3.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -2.6460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    0.9521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -1.6445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -4.0802   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    1.9659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -4.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    2.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -6.2193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    4.3522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -7.4433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -7.4433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    5.7247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    5.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2'-[(2,2,3,3,4,4-Hexafluoropentane-1,5-diyl)bis(oxymethylene)]bis(oxirane)

>  <INPUT>
DTXSID50896612

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896612

>  <PREFERRED_NAME>
2,2'-[(2,2,3,3,4,4-Hexafluoropentane-1,5-diyl)bis(oxymethylene)]bis(oxirane)

>  <CASRN>
4798-39-4

>  <INCHIKEY>
OIGSRLUDJHIAPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[(2,2,3,3,4,4-Hexafluoropentane-1,5-diyl)bis(oxymethylene)]bis(oxirane)

>  <SMILES>
FC(F)(COCC1CO1)C(F)(F)C(F)(F)COCC1CO1

>  <INCHI_STRING>
InChI=1/C11H14F6O4/c12-9(13,5-18-1-7-3-20-7)11(16,17)10(14,15)6-19-2-8-4-21-8/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C11H14F6O4

>  <AVERAGE_MASS>
324.219

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.079627909

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,2-Trifluoro-1-[4-(tridecafluorohexyl)phenyl]ethan-1-one
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.7763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.4245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.5647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    0.8733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    3.1172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    3.8935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    3.8935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    5.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    6.2345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    7.7870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    7.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    7.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    9.3396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    9.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    9.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   10.8922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   10.9649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   10.9649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   12.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   12.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   12.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   13.9973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   14.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   14.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   15.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   17.1024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   15.6226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   15.6226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,2-Trifluoro-1-[4-(tridecafluorohexyl)phenyl]ethan-1-one

>  <INPUT>
DTXSID10895949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895949

>  <PREFERRED_NAME>
2,2,2-Trifluoro-1-[4-(tridecafluorohexyl)phenyl]ethan-1-one

>  <CASRN>
171183-94-1

>  <INCHIKEY>
LQZYLEQZOOPJPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,2-Trifluoro-1-[4-(tridecafluorohexyl)phenyl]ethan-1-one

>  <SMILES>
FC(F)(F)C(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H4F16O/c15-8(16,6-3-1-5(2-4-6)7(31)9(17,18)19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)30/h1-4H

>  <MOLECULAR_FORMULA>
C14H4F16O

>  <AVERAGE_MASS>
492.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.000665357

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,2-Trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.6487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.8679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -1.2863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.5055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -1.9238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -3.1430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -2.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525   -1.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -3.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6059   -1.8455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -4.4181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204   -3.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481   -2.4831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4717   -5.0557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738   -4.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3015   -3.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8027   -5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8272   -5.1340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6549   -3.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1561   -6.3532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1806   -5.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5340   -4.9438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8874   -5.5814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9545   -6.9907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2408   -4.7537   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5942   -5.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9476   -4.5635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3010   -3.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7865   -5.7827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3101   -3.2101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,2-Trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <INPUT>
DTXSID40437856

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40437856

>  <PREFERRED_NAME>
2,2,2-Trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <CASRN>
344580-04-7

>  <INCHIKEY>
BLEHPPKIGGUMEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,2-Trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <SMILES>
FC(F)(F)COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2

>  <MOLECULAR_FORMULA>
C13H6F20O2

>  <AVERAGE_MASS>
574.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
574.004842693

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,2-Trifluoroethyl perfluorobutanesulfonate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.2458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.3747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.7947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.6659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.1289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.7088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -1.3317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.9236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.0430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -2.5775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -2.0083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.2983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.6336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -3.2541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.6742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -3.3508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934   -1.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -3.9200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,2-Trifluoroethyl perfluorobutanesulfonate

>  <INPUT>
DTXSID60380390

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60380390

>  <PREFERRED_NAME>
2,2,2-Trifluoroethyl perfluorobutanesulfonate

>  <CASRN>
79963-95-4

>  <INCHIKEY>
KJGYBFLEIPDFNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,2-Trifluoroethyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2

>  <MOLECULAR_FORMULA>
C6H2F12O3S

>  <AVERAGE_MASS>
382.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.953303054

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,2-trifluoroethyl perfluorobutanimidate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.4260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.6288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.3884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    2.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    3.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    1.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    3.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    2.5434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    4.8612   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    3.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    2.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    1.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.0343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.4032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,2-trifluoroethyl perfluorobutanimidate

>  <INPUT>
DTXSID70292733

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70292733

>  <PREFERRED_NAME>
2,2,2-trifluoroethyl perfluorobutanimidate

>  <CASRN>
4078-29-9

>  <INCHIKEY>
MFBCEXYUNWQKLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,2-Trifluoroethyl 2,2,3,3,4,4,4-heptafluorobutanimidate

>  <SMILES>
FC(F)(F)COC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F10NO/c7-3(8,9)1-18-2(17)4(10,11)5(12,13)6(14,15)16/h17H,1H2

>  <MOLECULAR_FORMULA>
C6H3F10NO

>  <AVERAGE_MASS>
295.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.005495351

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5771   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -1.3553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.3553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.9550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.7845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -2.7845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -4.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    4.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    4.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    5.5321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -4.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -4.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -5.7169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    7.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    5.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    5.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -7.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -5.6430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -5.6430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80895759

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895759

>  <PREFERRED_NAME>
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate

>  <CASRN>
893556-35-9

>  <INCHIKEY>
RHOYTZWDGJGCCO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F14O3S/c8-2(9,5(14,15)16)1-24-25(22,23)7(20,21)4(12,13)3(10,11)6(17,18)19/h1H2

>  <MOLECULAR_FORMULA>
C7H2F14O3S

>  <AVERAGE_MASS>
432.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.95010938

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylphenyl)butan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.6746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.7089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.9209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -1.3263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    0.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -2.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.9895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -0.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -3.2358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -2.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -1.7951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -4.0819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -4.7451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -4.7451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547   -6.1858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -6.1858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -6.8375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -8.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylphenyl)butan-1-one

>  <INPUT>
DTXSID30611522

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30611522

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylphenyl)butan-1-one

>  <CASRN>
559-92-2

>  <INCHIKEY>
LAXSGZOZXFTLFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylphenyl)butan-1-one

>  <SMILES>
CC1=CC=C(C=C1)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O/c1-6-2-4-7(5-3-6)8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F7O

>  <AVERAGE_MASS>
288.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.6760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.7343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -1.9464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.0350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -2.6457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -2.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -0.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -3.3217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -2.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -1.8531   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -4.1841   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -4.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -4.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121   -6.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -6.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -7.0279   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -8.4965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one

>  <INPUT>
DTXSID30896074

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896074

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one

>  <CASRN>
499975-92-7

>  <INCHIKEY>
PVOHTVUHQALSJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one

>  <SMILES>
CN1CCN(CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F7N2O/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H11F7N2O

>  <AVERAGE_MASS>
296.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.075960123

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(4-nitrophenyl)butan-1-one
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    0.7804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.4082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    2.1132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    0.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    2.8936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    2.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    3.6620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    3.1097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    2.4133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    4.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    5.4270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    5.4270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    6.9638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    6.9638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    7.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    9.2811   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238   10.0615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   10.0615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(4-nitrophenyl)butan-1-one

>  <INPUT>
DTXSID60895979

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895979

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-nitrophenyl)butan-1-one

>  <CASRN>
144459-62-1

>  <INCHIKEY>
ZRKXYIFJBYTAAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(4-nitrophenyl)butan-1-one

>  <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F7NO3/c11-8(12,9(13,14)10(15,16)17)7(19)5-1-3-6(4-2-5)18(20)21/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F7NO3

>  <AVERAGE_MASS>
319.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.007940134

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    0.7345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -2.0286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -3.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -2.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -1.8421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -4.1622   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -4.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -4.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -6.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -6.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -6.9837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butan-1-one

>  <INPUT>
DTXSID40896065

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896065

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butan-1-one

>  <CASRN>
425-20-7

>  <INCHIKEY>
MKGSIZTXMDXSMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C8H8F7NO2/c9-6(10,7(11,12)8(13,14)15)5(17)16-1-3-18-4-2-16/h1-4H2

>  <MOLECULAR_FORMULA>
C8H8F7NO2

>  <AVERAGE_MASS>
283.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
283.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butane-1-thione
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.6433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.0654   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -2.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    1.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.0383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    1.0270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.1420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -4.1420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    2.3927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -0.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    1.8622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -4.7966   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    2.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    3.2278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.6320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butane-1-thione

>  <INPUT>
DTXSID60896082

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896082

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butane-1-thione

>  <CASRN>
1206684-15-2

>  <INCHIKEY>
AMLFDTSTDKGEKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(morpholin-4-yl)butane-1-thione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=S)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C8H8F7NOS/c9-6(10,7(11,12)8(13,14)15)5(18)16-1-3-17-4-2-16/h1-4H2

>  <MOLECULAR_FORMULA>
C8H8F7NOS

>  <AVERAGE_MASS>
299.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.021482197

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(pentafluorophenyl)butan-1-one
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    0.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.3634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    3.1512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    3.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -1.3417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.8863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    4.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    2.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    0.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    3.2497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    2.5480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    4.8253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    4.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    4.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    6.4009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    6.4747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    6.4747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    7.9765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    9.5521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    8.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    8.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(pentafluorophenyl)butan-1-one

>  <INPUT>
DTXSID40896020

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896020

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(pentafluorophenyl)butan-1-one

>  <CASRN>
19108-37-3

>  <INCHIKEY>
NQVADSQEXHQDON-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(pentafluorophenyl)butan-1-one

>  <SMILES>
FC1=C(F)C(F)=C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C10F12O/c11-2-1(3(12)5(14)6(15)4(2)13)7(23)8(16,17)9(18,19)10(20,21)22

>  <MOLECULAR_FORMULA>
C10F12O

>  <AVERAGE_MASS>
364.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.7995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -0.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    2.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    1.5990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.3813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.3985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.7638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    3.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    2.4969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    4.7724   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    5.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    5.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    7.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    7.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    7.9458   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one

>  <INPUT>
DTXSID30618238

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30618238

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one

>  <CASRN>
89245-13-6

>  <INCHIKEY>
NEIFNBMQYNENQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCNCC1

>  <INCHI_STRING>
InChI=1S/C8H9F7N2O/c9-6(10,7(11,12)8(13,14)15)5(18)17-3-1-16-2-4-17/h16H,1-4H2

>  <MOLECULAR_FORMULA>
C8H9F7N2O

>  <AVERAGE_MASS>
282.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.060310059

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    0.7345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -2.0286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -3.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -2.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -1.8421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -4.1622   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -4.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -4.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -6.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -6.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -6.9837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one

>  <INPUT>
DTXSID10896017

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896017

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one

>  <CASRN>
425-19-4

>  <INCHIKEY>
IWRCISRUSCEZDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCC1

>  <INCHI_STRING>
InChI=1S/C9H10F7NO/c10-7(11,8(12,13)9(14,15)16)6(18)17-4-2-1-3-5-17/h1-5H2

>  <MOLECULAR_FORMULA>
C9H10F7NO

>  <AVERAGE_MASS>
281.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-methoxybutan-1-ol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-methoxybutan-1-ol

>  <INPUT>
DTXSID30895244

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895244

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-methoxybutan-1-ol

>  <CASRN>
377-52-6

>  <INCHIKEY>
CXOBIGBNBLZQJA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-methoxybutan-1-ol

>  <SMILES>
COC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5H5F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h2,13H,1H3

>  <MOLECULAR_FORMULA>
C5H5F7O2

>  <AVERAGE_MASS>
230.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
230.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl diphenyl phosphate
Actelion Java MolfileCreator 1.0

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.8519   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -0.6562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.2548   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    1.3929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -2.1066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -1.1857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.7858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -2.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -2.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    0.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.8549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    4.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -4.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -4.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248   -2.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    4.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.6001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.0306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    5.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    3.5226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -4.8695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -0.9785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    4.3169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.6692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.2678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    4.9155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.8434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    2.1872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    1.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    4.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  5  1  1  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl diphenyl phosphate

>  <INPUT>
DTXSID80896125

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896125

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl diphenyl phosphate

>  <CASRN>
98010-21-0

>  <INCHIKEY>
YFFAYDLVDYQFCZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl diphenyl phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C22H16F7O4P/c23-20(24,21(25,26)22(27,28)29)19(16-10-4-1-5-11-16)33-34(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H

>  <MOLECULAR_FORMULA>
C22H16F7O4P

>  <AVERAGE_MASS>
508.329

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
508.067443134

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate
Actelion Java MolfileCreator 1.0

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    1.3772   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    0.8423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.2407   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -0.6602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.1366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.1821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -2.0943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.2976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    0.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -0.4781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.7773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    2.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -0.2618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.8212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -1.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -3.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    3.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513    0.5805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    2.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -4.0407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    4.0407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    1.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635    3.5057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 12 18  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate

>  <INPUT>
DTXSID10896719

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896719

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate

>  <CASRN>
496032-46-3

>  <INCHIKEY>
WQPHWZFYAVBLJS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate

>  <SMILES>
OP(=O)(OC(C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H12F7O3P

>  <AVERAGE_MASS>
416.232

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
416.041228385

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N'-[(pyridin-4-yl)methylidene]butanehydrazide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -2.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -2.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -4.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -4.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -4.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -5.8618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -6.5819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -6.5819   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -8.0474   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -8.7675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466  -10.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973  -10.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443  -10.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215  -12.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685  -12.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192  -13.1386   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N'-[(pyridin-4-yl)methylidene]butanehydrazide

>  <INPUT>
DTXSID50896137

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896137

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N'-[(pyridin-4-yl)methylidene]butanehydrazide

>  <CASRN>
109373-81-1

>  <INCHIKEY>
YFAWEJJVFJXUJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N'-[(pyridin-4-yl)methylidene]butanehydrazide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NN=CC1=CC=NC=C1

>  <INCHI_STRING>
InChI=1S/C10H6F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)20-19-5-6-1-3-18-4-2-6/h1-5H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H6F7N3O

>  <AVERAGE_MASS>
317.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.039908966

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N'-phenylbutanehydrazide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.6658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -1.9391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.7476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -2.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -3.3058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -0.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -1.8456   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.1819   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -4.8477   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -6.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -9.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N'-phenylbutanehydrazide

>  <INPUT>
DTXSID80896049

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896049

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N'-phenylbutanehydrazide

>  <CASRN>
77146-66-8

>  <INCHIKEY>
CWKOYLVRJVKLFW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N'-phenylbutanehydrazide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NNC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H7F7N2O/c11-8(12,9(13,14)10(15,16)17)7(20)19-18-6-4-2-1-3-5-6/h1-5,18H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H7F7N2O

>  <AVERAGE_MASS>
304.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.044659994

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N,N-bis(2-methylpropyl)butanamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.7690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -0.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.1026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    0.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    2.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.3189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    1.1294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    3.6526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    3.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    2.4030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    4.6378   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    5.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    5.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    6.9567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    6.9567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    7.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    7.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    8.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    7.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N,N-bis(2-methylpropyl)butanamide

>  <INPUT>
DTXSID00895751

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895751

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N,N-bis(2-methylpropyl)butanamide

>  <CASRN>
336-30-1

>  <INCHIKEY>
NDFMNNOBKSRVCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N,N-bis(2-methylpropyl)butanamide

>  <SMILES>
CC(C)CN(CC(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H18F7NO/c1-7(2)5-20(6-8(3)4)9(21)10(13,14)11(15,16)12(17,18)19/h7-8H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C12H18F7NO

>  <AVERAGE_MASS>
325.271

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.127661345

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.0797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -2.5400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.9477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -0.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -3.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -2.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8911   -1.7541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -4.0322   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595   -4.6814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -6.1166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377   -3.8385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4061   -6.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -6.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744   -8.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -8.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329   -8.8503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide

>  <INPUT>
DTXSID90341232

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90341232

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide

>  <CASRN>
51241-61-3

>  <INCHIKEY>
XVGDQPCIRYTQHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide

>  <SMILES>
CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H10F7NO/c1-7(8-5-3-2-4-6-8)20-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H10F7NO

>  <AVERAGE_MASS>
317.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)butan-1-amine
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    2.2036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -0.4582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    1.6145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    3.0108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.3491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963    2.4218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    3.8181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    1.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    3.2290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    2.5418   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    3.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    2.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    4.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    1.4072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    1.9854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106    3.3817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    0.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888    1.2981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542    0.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652    2.6945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816    0.0327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)butan-1-amine

>  <INPUT>
DTXSID90620170

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90620170

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)butan-1-amine

>  <CASRN>
356-08-1

>  <INCHIKEY>
ZBFYNWWMCBFWFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)butan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C8H5F14N/c9-3(10,5(13,14)7(17,18)19)1-23-2-4(11,12)6(15,16)8(20,21)22/h23H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F14N

>  <AVERAGE_MASS>
381.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.019843447

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2,4,5-trichlorophenyl)butanamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.7352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.0887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    1.7113   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -2.9409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -2.1169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -4.4113   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.8522   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -4.3226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -5.0578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -5.0578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -3.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -6.3128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -5.7931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128   -4.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -7.0480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -6.5156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -7.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -5.1085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086   -7.7706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2,4,5-trichlorophenyl)butanamide

>  <INPUT>
DTXSID20896184

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896184

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2,4,5-trichlorophenyl)butanamide

>  <CASRN>
121806-70-0

>  <INCHIKEY>
YGYLNZMGQILRCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2,4,5-trichlorophenyl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=C(Cl)C=C(Cl)C(Cl)=C1

>  <INCHI_STRING>
InChI=1S/C10H3Cl3F7NO/c11-3-1-5(13)6(2-4(3)12)21-7(22)8(14,15)9(16,17)10(18,19)20/h1-2H,(H,21,22)

>  <MOLECULAR_FORMULA>
C10H3Cl3F7NO

>  <AVERAGE_MASS>
392.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
390.916844

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-hydroxy-4-nitrophenyl)butyramide
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -2.8491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.8491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.3872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -4.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -4.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -5.8495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -6.5681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -6.5681   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -8.0305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -8.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -8.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -7.9297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051  -10.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525  -10.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045  -10.9301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801  -12.3925   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795  -13.1110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320  -13.1110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-hydroxy-4-nitrophenyl)butyramide

>  <INPUT>
DTXSID3062601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3062601

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-hydroxy-4-nitrophenyl)butyramide

>  <CASRN>
2712-83-6

>  <INCHIKEY>
QKCBNLQPCASALS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide

>  <SMILES>
OC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=CC(=C1)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21)

>  <MOLECULAR_FORMULA>
C10H5F7N2O4

>  <AVERAGE_MASS>
350.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.01375379

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-iodophenyl)butanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -2.1569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.6735   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.6322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.8759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    2.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -2.0701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    1.7602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    4.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    4.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    4.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    5.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    5.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    5.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    7.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    8.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    7.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    7.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-iodophenyl)butanamide

>  <INPUT>
DTXSID70896093

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896093

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-iodophenyl)butanamide

>  <CASRN>
378215-44-2

>  <INCHIKEY>
CTYGKSNFBUDKEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-iodophenyl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1I

>  <INCHI_STRING>
InChI=1S/C10H5F7INO/c11-8(12,9(13,14)10(15,16)17)7(20)19-6-4-2-1-3-5(6)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5F7INO

>  <AVERAGE_MASS>
415.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.93041

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-methoxyethyl)butanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    4.8689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methoxyethyl)butanamide

>  <INPUT>
DTXSID90895967

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895967

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methoxyethyl)butanamide

>  <CASRN>
70473-74-4

>  <INCHIKEY>
XTVQLRCYVUMCLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methoxyethyl)butanamide

>  <SMILES>
COCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F7NO2/c1-17-3-2-15-4(16)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H8F7NO2

>  <AVERAGE_MASS>
271.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
271.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-methylpropyl)butanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -6.5126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -6.5126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -7.9598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -8.6834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189  -10.1307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -7.8725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methylpropyl)butanamide

>  <INPUT>
DTXSID30895744

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895744

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methylpropyl)butanamide

>  <CASRN>
75668-25-6

>  <INCHIKEY>
HWSOCRJXRIBNPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-methylpropyl)butanamide

>  <SMILES>
CC(C)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F7NO/c1-4(2)3-16-5(17)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3,(H,16,17)

>  <MOLECULAR_FORMULA>
C8H10F7NO

>  <AVERAGE_MASS>
269.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-oxo-2,3-dihydropyrimidin-4-yl)butanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.8071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    1.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.9927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.3849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    3.7998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    1.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    3.2286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    4.8181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.5084   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761    3.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016    4.9050   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    2.5953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    5.7121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    3.4024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    7.3016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603    4.9919   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-oxo-2,3-dihydropyrimidin-4-yl)butanamide

>  <INPUT>
DTXSID70896159

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896159

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-oxo-2,3-dihydropyrimidin-4-yl)butanamide

>  <CASRN>
94720-20-4

>  <INCHIKEY>
SBAPVEDSPQRHGC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-oxo-2,3-dihydropyrimidin-4-yl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=NC(=O)N1

>  <INCHI_STRING>
InChI=1S/C8H4F7N3O2/c9-6(10,7(11,12)8(13,14)15)4(19)17-3-1-2-16-5(20)18-3/h1-2H,(H2,16,17,18,19,20)

>  <MOLECULAR_FORMULA>
C8H4F7N3O2

>  <AVERAGE_MASS>
307.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.019173522

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -4.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -4.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.5542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -6.5542   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -8.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -8.7306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457  -10.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421  -10.9069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002  -10.9069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175  -12.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757  -12.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721  -13.0833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butanamide

>  <INPUT>
DTXSID30340966

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30340966

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butanamide

>  <CASRN>
29723-29-3

>  <INCHIKEY>
GLZLEBAUVDLNEX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H10F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)20-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H10F7NO

>  <AVERAGE_MASS>
317.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -2.8555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.8555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -4.3969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -4.3211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -4.3211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -5.8625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -6.5827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -6.5827   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -8.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -8.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -10.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -7.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977  -10.9543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444  -10.9543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219  -12.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686  -12.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194  -13.1401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide

>  <INPUT>
DTXSID80896044

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896044

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide

>  <CASRN>
70414-03-8

>  <INCHIKEY>
SUAUDWRFVCXSIC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide

>  <SMILES>
CC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C13H12F7NO/c1-8(9-5-3-2-4-6-9)7-21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H12F7NO

>  <AVERAGE_MASS>
331.234

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(3-fluorophenyl)butanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.7852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    3.1409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.8711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    4.7113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    2.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    5.4965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    4.7849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    7.0670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    7.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    7.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    8.6374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    8.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    8.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   10.2079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   11.7783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   10.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   10.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(3-fluorophenyl)butanamide

>  <INPUT>
DTXSID00896061

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896061

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-fluorophenyl)butanamide

>  <CASRN>
332031-88-6

>  <INCHIKEY>
JTGBBOHHRPKBBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-fluorophenyl)butanamide

>  <SMILES>
FC1=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F8NO/c11-5-2-1-3-6(4-5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5F8NO

>  <AVERAGE_MASS>
307.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.024339089

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(3-methoxyphenyl)butanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.1875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    2.9953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    0.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    3.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    1.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    3.2439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    4.8348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    2.5230   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    3.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    4.9218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131    2.6100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    5.7297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    3.4179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    7.3206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    5.0088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    8.1409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(3-methoxyphenyl)butanamide

>  <INPUT>
DTXSID80896120

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896120

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-methoxyphenyl)butanamide

>  <CASRN>
550302-16-4

>  <INCHIKEY>
RQKFJVQTGLVHSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-methoxyphenyl)butanamide

>  <SMILES>
COC1=CC=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C11H8F7NO2/c1-21-7-4-2-3-6(5-7)19-8(20)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO2

>  <AVERAGE_MASS>
319.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(3-phenylpropyl)butanamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.6796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -1.9567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.7382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -1.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.0703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -2.0270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -3.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -0.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -2.6948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -1.8278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -4.1711   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153   -4.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -6.3387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -7.0066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -8.4829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289   -9.1625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -9.1625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586  -10.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638  -10.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409  -11.3300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(3-phenylpropyl)butanamide

>  <INPUT>
DTXSID40896025

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896025

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-phenylpropyl)butanamide

>  <CASRN>
77970-73-1

>  <INCHIKEY>
WSLOVKUTYAQMOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(3-phenylpropyl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H12F7NO

>  <AVERAGE_MASS>
331.234

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(4-fluorophenyl)butanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    2.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    2.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    3.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    3.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    4.6594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    6.2045   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    6.9891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    6.2890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    8.5342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    8.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    8.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   10.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   10.1517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   10.1517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   11.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   13.1694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   11.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   11.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(4-fluorophenyl)butanamide

>  <INPUT>
DTXSID30896054

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896054

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-fluorophenyl)butanamide

>  <CASRN>
550301-92-3

>  <INCHIKEY>
ISPPNGLLDAPGTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-fluorophenyl)butanamide

>  <SMILES>
FC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5F8NO/c11-5-1-3-6(4-2-5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5F8NO

>  <AVERAGE_MASS>
307.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.024339089

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -0.7029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.9027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -2.6056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -2.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -3.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -0.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -2.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536   -4.2175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -2.0239   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -0.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1441    0.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    0.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893   -0.3878   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    1.8664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    1.8664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620   -1.7936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8345    0.3999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170    2.6541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    4.2054   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    4.9931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide

>  <INPUT>
DTXSID40896242

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896242

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide

>  <CASRN>
1799-52-6

>  <INCHIKEY>
SHNODLVFILNWJR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide

>  <SMILES>
COC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=C1)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C11H7F7N2O4/c1-24-5-2-3-6(7(4-5)20(22)23)19-8(21)9(12,13)10(14,15)11(16,17)18/h2-4H,1H3,(H,19,21)

>  <MOLECULAR_FORMULA>
C11H7F7N2O4

>  <AVERAGE_MASS>
364.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.029403854

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxyphenyl)butanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.6063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.6063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.0687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    3.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    3.1406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    4.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    4.6750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    4.6750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    6.1374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    6.9165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    6.9165   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    8.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    9.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    9.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   10.7644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   10.7644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   11.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   13.0779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   13.8571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxyphenyl)butanamide

>  <INPUT>
DTXSID30896099

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896099

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxyphenyl)butanamide

>  <CASRN>
793-36-2

>  <INCHIKEY>
DQKFVVPVNVSDOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxyphenyl)butanamide

>  <SMILES>
COC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C11H8F7NO2/c1-21-7-4-2-6(3-5-7)19-8(20)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO2

>  <AVERAGE_MASS>
319.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(nonafluorobutyl)butanimidoyl fluoride
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.2367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -1.1686   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -2.4734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.2042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -3.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.6338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -3.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.4425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    1.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    1.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -4.3681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -2.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -4.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.9304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    2.4280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.9499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -6.1834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -5.5935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -4.1072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    2.2918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    3.7895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    4.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    5.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    3.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    5.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(nonafluorobutyl)butanimidoyl fluoride

>  <INPUT>
DTXSID50895685

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895685

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(nonafluorobutyl)butanimidoyl fluoride

>  <CASRN>
103573-07-5

>  <INCHIKEY>
DVQXCHAOWHNHSQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(nonafluorobutyl)butanimidoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C8F17N/c9-1(2(10,11)3(12,13)6(18,19)20)26-8(24,25)5(16,17)4(14,15)7(21,22)23

>  <MOLECULAR_FORMULA>
C8F17N

>  <AVERAGE_MASS>
433.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.975927775

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-(pentafluorophenyl)butanamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    2.3375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.3375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.6351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    3.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.6351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    3.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    4.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    4.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    6.2254   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    7.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    6.3102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    8.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    8.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    8.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   10.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   10.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   10.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   11.6635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   13.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   11.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   11.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-(pentafluorophenyl)butanamide

>  <INPUT>
DTXSID40896161

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896161

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(pentafluorophenyl)butanamide

>  <CASRN>
60839-98-7

>  <INCHIKEY>
NKCOPEDKDHSSGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(pentafluorophenyl)butanamide

>  <SMILES>
FC1=C(F)C(F)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C10HF12NO/c11-1-2(12)4(14)6(5(15)3(1)13)23-7(24)8(16,17)9(18,19)10(20,21)22/h(H,23,24)

>  <MOLECULAR_FORMULA>
C10HF12NO

>  <AVERAGE_MASS>
379.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.986651612

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-[(4-sulfamoylphenyl)methyl]butanamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.6102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    0.0755   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -2.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.6482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.6482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -4.3778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -5.8371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -6.5667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -8.0260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -8.7557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -8.7557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203  -10.0011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -7.3593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -9.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657  -10.7307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -8.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288  -10.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742  -10.9320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111  -11.4603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -8.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-[(4-sulfamoylphenyl)methyl]butanamide

>  <INPUT>
DTXSID20896200

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896200

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[(4-sulfamoylphenyl)methyl]butanamide

>  <CASRN>
165618-97-3

>  <INCHIKEY>
VABWMMCIAMBZFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[(4-sulfamoylphenyl)methyl]butanamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C11H9F7N2O3S/c12-9(13,10(14,15)11(16,17)18)8(21)20-5-6-1-3-7(4-2-6)24(19,22)23/h1-4H,5H2,(H,20,21)(H2,19,22,23)

>  <MOLECULAR_FORMULA>
C11H9F7N2O3S

>  <AVERAGE_MASS>
382.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.022210473

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-[(trifluoroacetyl)oxy]butanamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.6552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.3954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.8029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405   -0.6067   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874   -1.3104   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -0.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070    1.0314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810   -1.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8697    0.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894   -2.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4279   -1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166   -0.5703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7363   -3.1184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7747   -2.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216   -3.3125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5634   -1.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0831   -3.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-[(trifluoroacetyl)oxy]butanamide

>  <INPUT>
DTXSID70532883

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70532883

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[(trifluoroacetyl)oxy]butanamide

>  <CASRN>
88326-80-1

>  <INCHIKEY>
PDCLKAKNADZBRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[(trifluoroacetyl)oxy]butanamide

>  <SMILES>
FC(F)(F)C(=O)ONC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF10NO3/c7-3(8,5(12,13)6(14,15)16)1(18)17-20-2(19)4(9,10)11/h(H,17,18)

>  <MOLECULAR_FORMULA>
C6HF10NO3

>  <AVERAGE_MASS>
325.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.979674526

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-[3-(trifluoromethyl)phenyl]butanamide
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    0.7694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    2.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.4208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.5509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    3.0897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    3.8592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    1.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    5.3980   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    3.1619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    6.1674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    5.4702   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    7.7063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    7.7784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    7.7784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    9.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    9.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    9.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   10.7840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   12.3229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   10.8562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   10.8562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-[3-(trifluoromethyl)phenyl]butanamide

>  <INPUT>
DTXSID90896111

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896111

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[3-(trifluoromethyl)phenyl]butanamide

>  <CASRN>
2059-15-6

>  <INCHIKEY>
ITZZBAJDLSEKTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-[3-(trifluoromethyl)phenyl]butanamide

>  <SMILES>
FC(F)(F)C1=CC=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C11H5F10NO/c12-8(13,10(17,18)11(19,20)21)7(23)22-6-3-1-2-5(4-6)9(14,15)16/h1-4H,(H,22,23)

>  <MOLECULAR_FORMULA>
C11H5F10NO

>  <AVERAGE_MASS>
357.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.021145415

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.8701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.6750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -2.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -1.9919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -3.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.6529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.6558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -4.0501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -1.8259   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339   -2.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3729   -1.6599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7118   -2.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0508   -1.4939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3898   -2.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7288   -1.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide

>  <INPUT>
DTXSID00895918

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895918

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide

>  <CASRN>
75668-28-9

>  <INCHIKEY>
MNNLGTKVUUOSTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide

>  <SMILES>
CCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H14F7NO/c1-2-3-4-5-6-18-7(19)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H14F7NO

>  <AVERAGE_MASS>
297.217

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.096361216

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-hydroxy-N-methylbutanamide
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    1.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    3.0129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    0.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.4378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    3.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    3.2504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.8506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    2.5253   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259    3.3379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    1.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxy-N-methylbutanamide

>  <INPUT>
DTXSID30773270

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30773270

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxy-N-methylbutanamide

>  <CASRN>
193008-44-5

>  <INCHIKEY>
UBFQJYVHHMWXJH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxy-N-methylbutanamide

>  <SMILES>
CN(O)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F7NO2/c1-13(15)2(14)3(6,7)4(8,9)5(10,11)12/h15H,1H3

>  <MOLECULAR_FORMULA>
C5H4F7NO2

>  <AVERAGE_MASS>
243.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanamide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.8114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    2.4218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.8075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    3.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    4.8312   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    2.5092   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    3.3082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanamide

>  <INPUT>
DTXSID40526456

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40526456

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanamide

>  <CASRN>
87050-96-2

>  <INCHIKEY>
MQDFWVHNHDFZGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanamide

>  <SMILES>
ONC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F7NO2/c5-2(6,1(13)12-14)3(7,8)4(9,10)11/h14H,(H,12,13)

>  <MOLECULAR_FORMULA>
C4H2F7NO2

>  <AVERAGE_MASS>
229.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.997375449

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanimidamide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanimidamide

>  <INPUT>
DTXSID80895476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895476

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanimidamide

>  <CASRN>
4314-37-8

>  <INCHIKEY>
PKJHWGYUOCAZRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-hydroxybutanimidamide

>  <SMILES>
ONC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7N2O/c5-2(6,1(12)13-14)3(7,8)4(9,10)11/h14H,(H2,12,13)

>  <MOLECULAR_FORMULA>
C4H3F7N2O

>  <AVERAGE_MASS>
228.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.013359866

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-methylbutan-1-amine
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    2.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    2.5294   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    3.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutan-1-amine

>  <INPUT>
DTXSID10599394

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10599394

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutan-1-amine

>  <CASRN>
755-42-0

>  <INCHIKEY>
XODUVTJXUOOAKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutan-1-amine

>  <SMILES>
CNCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H6F7N/c1-13-2-3(6,7)4(8,9)5(10,11)12/h13H,2H2,1H3

>  <MOLECULAR_FORMULA>
C5H6F7N

>  <AVERAGE_MASS>
213.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-methylbutanamide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutanamide

>  <INPUT>
DTXSID20895591

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895591

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutanamide

>  <CASRN>
4314-42-5

>  <INCHIKEY>
SYNCJBMZJQYPLW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-methylbutanamide

>  <SMILES>
CNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F7NO/c1-13-2(14)3(6,7)4(8,9)5(10,11)12/h1H3,(H,13,14)

>  <MOLECULAR_FORMULA>
C5H4F7NO

>  <AVERAGE_MASS>
227.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
227.018110894

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-pentylbutanamide
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -1.3313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -2.5405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    0.0111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -2.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -3.2283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.6767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -2.7069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360   -4.1048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -1.8749   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0542   -2.5183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3966   -1.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7389   -2.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0813   -1.4977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4236   -2.1855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-pentylbutanamide

>  <INPUT>
DTXSID80895754

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895754

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-pentylbutanamide

>  <CASRN>
75668-27-8

>  <INCHIKEY>
RXZZJNFYVKKCJW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-pentylbutanamide

>  <SMILES>
CCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H12F7NO/c1-2-3-4-5-17-6(18)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18)

>  <MOLECULAR_FORMULA>
C9H12F7NO

>  <AVERAGE_MASS>
283.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
283.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-phenylbutanethioamide
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.0858   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    2.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.3357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.4262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    2.4262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    3.9212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -2.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -2.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    3.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    5.4897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -3.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -3.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    7.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    5.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    5.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -4.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-phenylbutanethioamide

>  <INPUT>
DTXSID80813332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80813332

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-phenylbutanethioamide

>  <CASRN>
61881-12-7

>  <INCHIKEY>
WAPVYOONVRTQCI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-phenylbutanethioamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=S)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H6F7NS/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H6F7NS

>  <AVERAGE_MASS>
305.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
305.010917512

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-propylbutanamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -6.5430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.5430   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -7.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -8.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339  -10.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-propylbutanamide

>  <INPUT>
DTXSID00895690

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895690

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-propylbutanamide

>  <CASRN>
75668-24-5

>  <INCHIKEY>
JOIQPQYVCOJAAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-propylbutanamide

>  <SMILES>
CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F7NO/c1-2-3-15-4(16)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H8F7NO

>  <AVERAGE_MASS>
255.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
255.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluoro-N-undecylbutanamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    0.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -0.4296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.2238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.6426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.4638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    1.2130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    3.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    3.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    4.9024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    2.5523   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    3.3736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7561    2.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070    3.4620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578    2.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5087    3.5505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7596    2.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    3.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2613    2.9061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5122    3.7273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7631    2.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139    3.8158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluoro-N-undecylbutanamide

>  <INPUT>
DTXSID50895968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895968

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-undecylbutanamide

>  <CASRN>
120253-76-1

>  <INCHIKEY>
QKUCBJOOBNTYEJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-undecylbutanamide

>  <SMILES>
CCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H24F7NO/c1-2-3-4-5-6-7-8-9-10-11-23-12(24)13(16,17)14(18,19)15(20,21)22/h2-11H2,1H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H24F7NO

>  <AVERAGE_MASS>
367.352

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
367.174611538

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutane-1,1-diol
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -6.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -6.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutane-1,1-diol

>  <INPUT>
DTXSID60895191

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895191

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutane-1,1-diol

>  <CASRN>
375-21-3

>  <INCHIKEY>
GHXAOYAGFDREMN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutane-1,1-diol

>  <SMILES>
OC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h1,12-13H

>  <MOLECULAR_FORMULA>
C4H3F7O2

>  <AVERAGE_MASS>
216.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
216.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutanethioamide
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.0721   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    2.3058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.3779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    2.3779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.8430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    3.9151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    3.9151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    5.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    6.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    5.4523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    5.4523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutanethioamide

>  <INPUT>
DTXSID90895361

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895361

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutanethioamide

>  <CASRN>
375-20-2

>  <INCHIKEY>
XCHUDVPHMNHSBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanethioamide

>  <SMILES>
NC(=S)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F7NS/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)

>  <MOLECULAR_FORMULA>
C4H2F7NS

>  <AVERAGE_MASS>
229.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.979617383

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutanimidohydrazide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0076   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutanimidohydrazide

>  <INPUT>
DTXSID10895520

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895520

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutanimidohydrazide

>  <CASRN>
663-24-1

>  <INCHIKEY>
BABBVHCTEIQUCJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanimidohydrazide

>  <SMILES>
NNC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H4F7N3/c5-2(6,1(12)14-13)3(7,8)4(9,10)11/h13H2,(H2,12,14)

>  <MOLECULAR_FORMULA>
C4H4F7N3

>  <AVERAGE_MASS>
227.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
227.029344282

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl 1,2,3-benzothiadiazole-7-carboxylate
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.1364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.2728   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.8405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    1.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -0.3212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.5569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.7792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.7792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.7540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    4.3603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    5.1632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.9403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    6.5343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    5.9661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    4.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    7.3371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    6.7690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    7.5718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    5.5461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    8.1400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  4  6  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl 1,2,3-benzothiadiazole-7-carboxylate

>  <INPUT>
DTXSID90896212

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896212

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 1,2,3-benzothiadiazole-7-carboxylate

>  <CASRN>
1384278-50-5

>  <INCHIKEY>
MFKMPVIPAQUUSU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 1,2,3-benzothiadiazole-7-carboxylate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C2SN=NC2=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F7N2O2S/c12-9(13,10(14,15)11(16,17)18)4-22-8(21)5-2-1-3-6-7(5)23-20-19-6/h1-3H,4H2

>  <MOLECULAR_FORMULA>
C11H5F7N2O2S

>  <AVERAGE_MASS>
362.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.995995724

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl 2-chloroprop-2-enoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.6358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.6180   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    0.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -0.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    0.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343   -1.7327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700   -1.2238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8576    0.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.4234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4149   -1.9266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599   -2.6173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2026   -0.5816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7243   -3.1262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl 2-chloroprop-2-enoate

>  <INPUT>
DTXSID50731059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50731059

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 2-chloroprop-2-enoate

>  <CASRN>
74359-14-1

>  <INCHIKEY>
SNTQAKVWVGWLDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 2-chloroprop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)C(Cl)=C

>  <INCHI_STRING>
InChI=1S/C7H4ClF7O2/c1-3(8)4(16)17-2-5(9,10)6(11,12)7(13,14)15/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4ClF7O2

>  <AVERAGE_MASS>
288.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.9788042

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl 2-cyanoprop-2-enoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    0.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    2.2093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.4268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.6319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.0253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    2.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    1.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    3.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    2.5357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    3.3516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811    4.9584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992    2.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    3.4395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239    1.1674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1847    4.2554   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  3  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl 2-cyanoprop-2-enoate

>  <INPUT>
DTXSID20767880

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20767880

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 2-cyanoprop-2-enoate

>  <CASRN>
130192-28-8

>  <INCHIKEY>
RRVJDNIZJSRAIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 2-cyanoprop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)C(=C)C#N

>  <INCHI_STRING>
InChI=1S/C8H4F7NO2/c1-4(2-16)5(17)18-3-6(9,10)7(11,12)8(13,14)15/h1,3H2

>  <MOLECULAR_FORMULA>
C8H4F7NO2

>  <AVERAGE_MASS>
279.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    2.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -2.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -2.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    3.9527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -3.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -3.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    4.0266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    4.0266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    5.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -4.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.6028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    5.6028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    7.1050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -5.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    8.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    7.1789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    7.1789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate

>  <INPUT>
DTXSID90366248

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90366248

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate

>  <CASRN>
312-66-3

>  <INCHIKEY>
NVBRUIASHQWABC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C11H9F7O3S

>  <AVERAGE_MASS>
354.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.016062465

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl acetate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -6.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -7.9803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -8.7058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -8.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl acetate

>  <INPUT>
DTXSID00895473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895473

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl acetate

>  <CASRN>
356-06-9

>  <INCHIKEY>
JJRRHZPKVSFERJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl acetate

>  <SMILES>
CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c1-3(14)15-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl but-3-enoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    4.9567   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl but-3-enoate

>  <INPUT>
DTXSID10895560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895560

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl but-3-enoate

>  <CASRN>
17165-56-9

>  <INCHIKEY>
TXTPUXJYPUSDTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl but-3-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)CC=C

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl butanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    4.9567   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl butanoate

>  <INPUT>
DTXSID40895513

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895513

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl butanoate

>  <CASRN>
2926-44-5

>  <INCHIKEY>
KEIKDEUYHLTTNF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl butanoate

>  <SMILES>
CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl carbonochloridate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.7703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.0722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.3108   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    3.0811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.6216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    4.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    4.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    6.1622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    6.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    6.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    7.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    9.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    7.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    7.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl carbonochloridate

>  <INPUT>
DTXSID00895493

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895493

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl carbonochloridate

>  <CASRN>
108156-21-4

>  <INCHIKEY>
BTGGZMZAVPCGMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl carbonochloridate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C5H2ClF7O2/c6-2(14)15-1-3(7,8)4(9,10)5(11,12)13/h1H2

>  <MOLECULAR_FORMULA>
C5H2ClF7O2

>  <AVERAGE_MASS>
262.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.9631541

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl diphenylphosphinate
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    2.3680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.1336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.1336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    1.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -1.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    3.9466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -3.5643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -3.5643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -1.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    4.0206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    4.0206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    5.5253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -4.2673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.2960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    5.5993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    5.5993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    7.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    8.6826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    7.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    7.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl diphenylphosphinate

>  <INPUT>
DTXSID90896717

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896717

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl diphenylphosphinate

>  <CASRN>
55776-72-2

>  <INCHIKEY>
XTMMQBINMKHYNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl diphenylphosphinate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COP(=O)(C1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C16H12F7O2P/c17-14(18,15(19,20)16(21,22)23)11-25-26(24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2

>  <MOLECULAR_FORMULA>
C16H12F7O2P

>  <AVERAGE_MASS>
400.233

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.046313765

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.4263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    1.6299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    3.0217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.3887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.4449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    3.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.2036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    3.2599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    4.8647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    2.5327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    3.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    2.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    4.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    1.9058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6573    3.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    0.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    1.1911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4126    0.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8985    2.5828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -0.0502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl heptafluorobutanoate

>  <INPUT>
DTXSID90705597

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90705597

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl heptafluorobutanoate

>  <CASRN>
308-45-2

>  <INCHIKEY>
AGAHTUDKCJGVDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl heptafluorobutanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F14O2/c9-3(10,5(13,14)7(17,18)19)1-24-2(23)4(11,12)6(15,16)8(20,21)22/h1H2

>  <MOLECULAR_FORMULA>
C8H2F14O2

>  <AVERAGE_MASS>
396.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.983123586

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.5551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    2.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    3.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    3.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    6.9981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    8.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    7.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    7.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate

>  <INPUT>
DTXSID30896695

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896695

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate

>  <CASRN>
425-67-2

>  <INCHIKEY>
HNXRUJNJBSQJJX-UHFFFAOYSA-M

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate

>  <SMILES>
OP([O-])(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H4F7O4P/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H2,12,13,14)/p-1

>  <MOLECULAR_FORMULA>
C4H3F7O4P

>  <AVERAGE_MASS>
279.027

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
278.966266296

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl methacrylate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.2501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.9825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -2.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -3.2327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -1.6795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -3.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -4.4828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.9296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -5.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -6.2506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -7.5008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -7.4250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -8.7509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528  -10.0010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -8.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl methacrylate

>  <INPUT>
DTXSID3065586

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3065586

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl methacrylate

>  <CASRN>
13695-31-3

>  <INCHIKEY>
VIEHKBXCWMMOOU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-4(2)5(16)17-3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.5551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    2.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    3.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    3.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    6.9981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    8.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    7.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    7.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate

>  <INPUT>
DTXSID30895522

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895522

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate

>  <CASRN>
755-88-4

>  <INCHIKEY>
BIAQIBMKUAWVNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate

>  <SMILES>
CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H5F7O3S/c1-16(13,14)15-2-3(6,7)4(8,9)5(10,11)12/h2H2,1H3

>  <MOLECULAR_FORMULA>
C5H5F7O3S

>  <AVERAGE_MASS>
278.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.984762336

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.5430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -7.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -8.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -8.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339  -10.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate

>  <INPUT>
DTXSID40895497

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895497

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate

>  <CASRN>
277332-95-3

>  <INCHIKEY>
RXRYHOSPFTYBRA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate

>  <SMILES>
COC(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O3/c1-15-3(14)16-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F7O3

>  <AVERAGE_MASS>
258.092

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
258.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-Heptafluorobutyl trifluoroacetate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.7946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -0.4156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.1515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    1.5770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.8802   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    3.1417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.9363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    5.5011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    5.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    5.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    7.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    7.1392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    7.1392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    8.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   10.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    8.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    8.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-Heptafluorobutyl trifluoroacetate

>  <INPUT>
DTXSID90895588

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895588

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl trifluoroacetate

>  <CASRN>
1365808-09-8

>  <INCHIKEY>
MTSOMQACIQLZKS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutyl trifluoroacetate

>  <SMILES>
FC(F)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F10O2/c7-3(8,5(12,13)6(14,15)16)1-18-2(17)4(9,10)11/h1H2

>  <MOLECULAR_FORMULA>
C6H2F10O2

>  <AVERAGE_MASS>
296.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.989510934

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    0.7306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.3243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.0571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -2.5686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -0.5936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -3.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -2.6371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068   -1.7923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -4.0756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -4.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -4.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -6.1647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -6.1647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -6.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one

>  <INPUT>
DTXSID20285776

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20285776

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-heptafluoro-1-phenylbutan-1-one

>  <CASRN>
559-91-1

>  <INCHIKEY>
UKYZDGAVBNKBPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F7O/c11-8(12,9(13,14)10(15,16)17)7(18)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F7O

>  <AVERAGE_MASS>
274.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-heptafluoro-1-pyrrolidin-1-ylbutan-1-one
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.1597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    2.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    2.3942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    3.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.1964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.4930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.7761   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    5.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    5.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    7.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-heptafluoro-1-pyrrolidin-1-ylbutan-1-one

>  <INPUT>
DTXSID20315906

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20315906

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-heptafluoro-1-pyrrolidin-1-ylbutan-1-one

>  <CASRN>
424-54-4

>  <INCHIKEY>
CIAFXLYUEVKNBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-1-(pyrrolidin-1-yl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCC1

>  <INCHI_STRING>
InChI=1S/C8H8F7NO/c9-6(10,7(11,12)8(13,14)15)5(17)16-3-1-2-4-16/h1-4H2

>  <MOLECULAR_FORMULA>
C8H8F7NO

>  <AVERAGE_MASS>
267.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
267.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-heptafluoro-N-heptan-2-ylbutanamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    3.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.4224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    3.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    3.2382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    4.8447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.5102   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553    3.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979    2.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    4.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    3.4013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    2.6734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4256    3.4892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6681    2.7612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-heptafluoro-N-heptan-2-ylbutanamide

>  <INPUT>
DTXSID70405563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70405563

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-heptafluoro-N-heptan-2-ylbutanamide

>  <CASRN>
61578-74-3

>  <INCHIKEY>
PFQQFKZQVVSAND-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(heptan-2-yl)butanamide

>  <SMILES>
CCCCCC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H16F7NO/c1-3-4-5-6-7(2)19-8(20)9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H16F7NO

>  <AVERAGE_MASS>
311.244

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.11201128

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-heptafluoro-n'-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanehydrazide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.6253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    2.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    3.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    4.8510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    2.5255   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    3.3382   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    2.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.1627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    3.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6272    2.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    4.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1398    4.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272    5.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3776    5.0511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6153    5.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1027    3.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649    6.4388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-heptafluoro-n'-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanehydrazide

>  <INPUT>
DTXSID90289322

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90289322

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-heptafluoro-n'-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanehydrazide

>  <CASRN>
648-19-1

>  <INCHIKEY>
DLOWRKICBRDMJY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N'-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanehydrazide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F14N2O2/c9-3(10,5(13,14)7(17,18)19)1(25)23-24-2(26)4(11,12)6(15,16)8(20,21)22/h(H,23,25)(H,24,26)

>  <MOLECULAR_FORMULA>
C8H2F14N2O2

>  <AVERAGE_MASS>
424.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.989271594

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,4-heptafluorobutanehydrazide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.8114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    2.4218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.8075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    3.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    4.8312   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    2.5092   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    3.3082   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <INPUT>
DTXSID30289321

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30289321

>  <PREFERRED_NAME>
2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <CASRN>
1515-05-5

>  <INCHIKEY>
OFXVRTCUSIFORW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanehydrazide

>  <SMILES>
NNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7N2O/c5-2(6,1(14)13-12)3(7,8)4(9,10)11/h12H2,(H,13,14)

>  <MOLECULAR_FORMULA>
C4H3F7N2O

>  <AVERAGE_MASS>
228.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.013359866

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(4-methylphenyl)pentan-1-one
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    0.7311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.0800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -2.5473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -1.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -3.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286   -2.6044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -1.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -3.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929   -2.4102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -4.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -5.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3614   -5.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -6.7851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4300   -6.7851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -7.4362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2534   -8.8754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(4-methylphenyl)pentan-1-one

>  <INPUT>
DTXSID10801469

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10801469

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(4-methylphenyl)pentan-1-one

>  <CASRN>
647-60-9

>  <INCHIKEY>
VGUUXTQDEISKCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(4-methylphenyl)pentan-1-one

>  <SMILES>
CC1=CC=C(C=C1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F9O/c1-6-2-4-7(5-3-6)8(22)9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C12H7F9O

>  <AVERAGE_MASS>
338.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
338.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(pentafluorophenyl)pentan-1-one
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.3686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    3.1664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    3.1664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -1.3255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.8959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    4.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    2.4668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.2646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    2.5650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    4.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    4.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    4.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    6.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    6.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    6.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    7.9773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891    8.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    8.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    9.5482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   11.1191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    9.6219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    9.6219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(pentafluorophenyl)pentan-1-one

>  <INPUT>
DTXSID10896077

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896077

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(pentafluorophenyl)pentan-1-one

>  <CASRN>
1610931-27-5

>  <INCHIKEY>
QENSCMVCZIDXKK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-(pentafluorophenyl)pentan-1-one

>  <SMILES>
FC1=C(F)C(F)=C(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C11F14O/c12-2-1(3(13)5(15)6(16)4(2)14)7(26)8(17,18)9(19,20)10(21,22)11(23,24)25

>  <MOLECULAR_FORMULA>
C11F14O

>  <AVERAGE_MASS>
414.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -1.2232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.8031   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.3715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.7166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -1.3344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.9020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.8171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.6301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -2.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -2.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.2734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -0.3212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    4.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    3.6326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716    2.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -1.3468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.7413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   -1.8533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -3.4843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -3.4843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    3.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    0.4942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.5206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -4.2009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    3.8920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.2973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    3.3237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625    4.1391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    4.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    2.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  3  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate

>  <INPUT>
DTXSID30896059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896059

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate

>  <CASRN>
100664-15-1

>  <INCHIKEY>
KXKGSRABVIHXEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate

>  <SMILES>
FC(F)(F)COP(=O)(OCC(F)(F)F)OC(C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H10F15O4P/c16-10(17,18)6-32-35(31,33-7-11(19,20)21)34-9(8-4-2-1-3-5-8)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-5,9H,6-7H2

>  <MOLECULAR_FORMULA>
C15H10F15O4P

>  <AVERAGE_MASS>
570.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.007718245

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(2-hydroxyethyl)pentanamide
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    2.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.4253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.6261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    3.0146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    2.4392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    3.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    3.2522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    4.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.0653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    5.6664   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    3.3398   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    4.1403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    3.4148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451    4.2154   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(2-hydroxyethyl)pentanamide

>  <INPUT>
DTXSID60895994

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895994

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(2-hydroxyethyl)pentanamide

>  <CASRN>
313535-73-8

>  <INCHIKEY>
KXCGGDSYTXMIML-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(2-hydroxyethyl)pentanamide

>  <SMILES>
OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F9NO2/c8-4(9,3(19)17-1-2-18)5(10,11)6(12,13)7(14,15)16/h18H,1-2H2,(H,17,19)

>  <MOLECULAR_FORMULA>
C7H6F9NO2

>  <AVERAGE_MASS>
307.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.025481904

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(4-nitrophenyl)pentanamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -2.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -2.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -4.3755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -4.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -4.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -5.8340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -5.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -5.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -7.2926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -8.0218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -8.0218   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -9.4803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035  -10.2096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439  -10.2096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790  -11.6681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194  -11.6681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746  -12.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500  -13.8559   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053  -14.5851   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457  -14.5851   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(4-nitrophenyl)pentanamide

>  <INPUT>
DTXSID90896171

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896171

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(4-nitrophenyl)pentanamide

>  <CASRN>
150333-62-3

>  <INCHIKEY>
ODCGSXFIHQYHBY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-(4-nitrophenyl)pentanamide

>  <SMILES>
[O-][N+](=O)C1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C11H5F9N2O3/c12-8(13,9(14,15)10(16,17)11(18,19)20)7(23)21-5-1-3-6(4-2-5)22(24)25/h1-4H,(H,21,23)

>  <MOLECULAR_FORMULA>
C11H5F9N2O3

>  <AVERAGE_MASS>
384.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.015645496

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-N-[(4-sulfamoylphenyl)methyl]pentanamide
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.6094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.0754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.0754   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -2.1878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.1878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -5.8341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -6.5634   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -8.0219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -8.7511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -8.7511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -9.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -7.3555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -9.4804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644  -10.7252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -8.0847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265  -10.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092  -11.4544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -8.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712  -10.9389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160  -11.6682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539  -12.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -9.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-[(4-sulfamoylphenyl)methyl]pentanamide

>  <INPUT>
DTXSID70896230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896230

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-[(4-sulfamoylphenyl)methyl]pentanamide

>  <CASRN>
165618-98-4

>  <INCHIKEY>
GAVHLPDPYHDYNF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-[(4-sulfamoylphenyl)methyl]pentanamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F9N2O3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)8(24)23-5-6-1-3-7(4-2-6)27(22,25)26/h1-4H,5H2,(H,23,24)(H2,22,25,26)

>  <MOLECULAR_FORMULA>
C12H9F9N2O3S

>  <AVERAGE_MASS>
432.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.019016799

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-N-methylpentanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -7.2760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -7.9911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -7.9911   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -9.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-methylpentanamide

>  <INPUT>
DTXSID90895720

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895720

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-methylpentanamide

>  <CASRN>
115585-00-7

>  <INCHIKEY>
HDDQYUSNJSEGHK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-methylpentanamide

>  <SMILES>
CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F9NO/c1-16-2(17)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3,(H,16,17)

>  <MOLECULAR_FORMULA>
C6H4F9NO

>  <AVERAGE_MASS>
277.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.01491722

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoro-N-phenylpentanamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -2.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -4.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -4.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -5.8301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -5.7547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -5.7547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -7.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -8.0164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -8.0164   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -9.4740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031  -10.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418  -10.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785  -11.6602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171  -11.6602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732  -12.3890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-phenylpentanamide

>  <INPUT>
DTXSID40896060

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896060

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-phenylpentanamide

>  <CASRN>
122590-97-0

>  <INCHIKEY>
TUKGKGYCBQOMNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoro-N-phenylpentanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H6F9NO/c12-8(13,7(22)21-6-4-2-1-3-5-6)9(14,15)10(16,17)11(18,19)20/h1-5H,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H6F9NO

>  <AVERAGE_MASS>
339.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.030567284

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1,1-diol
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -4.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -4.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -5.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -5.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -7.2583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -7.9842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -7.9842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1,1-diol

>  <INPUT>
DTXSID70895248

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895248

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1,1-diol

>  <CASRN>
355-30-6

>  <INCHIKEY>
OKBXLDZUHBWJBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1,1-diol

>  <SMILES>
OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h1,15-16H

>  <MOLECULAR_FORMULA>
C5H3F9O2

>  <AVERAGE_MASS>
266.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.998932804

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
Actelion Java MolfileCreator 1.0

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.1516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    2.3032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.3457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    1.4062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    3.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    4.4973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    2.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    4.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    5.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.7094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    5.7580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    7.2370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    8.3886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703    8.1461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    9.8675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   11.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   10.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   11.0918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   12.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   11.7343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0917   10.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946   12.5707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   13.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   12.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   12.1222   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6916    8.7522   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6069   10.4736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1099   12.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   14.9709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   11.1161   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   13.6011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946    7.7461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341    7.7461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1524   11.9525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6677   12.3404   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2132   13.8193   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7102   11.3343   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 31 37  1  0  0  0  0
M  CHG  6  28   1  29   1  34  -1  36  -1  38   1  40  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

>  <INPUT>
DTXSID40896282

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896282

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

>  <CASRN>
253605-71-9

>  <INCHIKEY>
WWFIKWYKKMDAQB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

>  <SMILES>
[O-][N+](=O)C1=CC(=C2C(=C1)C(=O)C1=C2C(=CC(=C1)[N+]([O-])=O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C19H6F9N3O9/c20-16(21,17(22,23)18(24,25)19(26,27)28)5-40-15(33)10-3-6(29(34)35)1-8-12(10)13-9(14(8)32)2-7(30(36)37)4-11(13)31(38)39/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C19H6F9N3O9

>  <AVERAGE_MASS>
591.255

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
590.996032252

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoropentyl acrylate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.7182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.0786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.5611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -3.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -1.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -3.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -3.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -2.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5054   -3.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5727   -4.4216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8633   -2.1771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -2.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl acrylate

>  <INPUT>
DTXSID50184809

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50184809

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl acrylate

>  <CASRN>
308-26-9

>  <INCHIKEY>
UOKXSSAMUUASQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C8H5F9O2/c1-2-4(18)19-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C8H5F9O2

>  <AVERAGE_MASS>
304.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-Nonafluoropentyl methacrylate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -0.6922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.6557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -2.5865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -2.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -0.7286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -3.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -2.7687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -1.4208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -3.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -3.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874   -2.6715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353   -3.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5081   -4.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7832   -2.5744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8560   -1.0200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1311   -3.2665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl methacrylate

>  <INPUT>
DTXSID20207771

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20207771

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl methacrylate

>  <CASRN>
59006-65-4

>  <INCHIKEY>
XBZLJCYNLZUIGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F9O2/c1-4(2)5(19)20-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C9H7F9O2

>  <AVERAGE_MASS>
318.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,5-nonafluoropentanenitrile
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -1.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.3209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.5567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -1.9814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -3.2171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542   -2.6419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -1.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -3.8776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -3.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1814   -3.9735   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,5-nonafluoropentanenitrile

>  <INPUT>
DTXSID60382157

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60382157

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,5-nonafluoropentanenitrile

>  <CASRN>
22325-71-9

>  <INCHIKEY>
FVBKAFXHWXBINM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanenitrile

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

>  <INCHI_STRING>
InChI=1S/C5F9N/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14

>  <MOLECULAR_FORMULA>
C5F9N

>  <AVERAGE_MASS>
245.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
244.988702471

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1,1-hexanediol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    0.8298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.3925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.1867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.5475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    3.0278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    3.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    4.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    4.8781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    5.7079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    4.2389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    6.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    7.0648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.5734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    7.5919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    7.6592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    8.9488   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1,1-hexanediol

>  <INPUT>
DTXSID10896759

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896759

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1,1-hexanediol

>  <CASRN>
904037-24-7

>  <INCHIKEY>
KXQOFJJFAGOINP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexane-1,1-diol

>  <SMILES>
OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h1,18-19H

>  <MOLECULAR_FORMULA>
C6H3F11O2

>  <AVERAGE_MASS>
316.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-N-(2-phenylethyl)hexanamide
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -1.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -2.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -2.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -4.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -4.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -4.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -5.8463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -5.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -5.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -7.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -7.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -7.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -8.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -9.4877   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -9.4877   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182  -10.9493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656  -11.6675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900  -13.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374  -13.8473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914  -13.8473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618  -15.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158  -15.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632  -16.0271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-N-(2-phenylethyl)hexanamide

>  <INPUT>
DTXSID70896134

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896134

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-N-(2-phenylethyl)hexanamide

>  <CASRN>
70414-01-6

>  <INCHIKEY>
RYQZIXCMWPWVAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-N-(2-phenylethyl)hexanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H10F11NO/c15-10(16,9(27)26-7-6-8-4-2-1-3-5-8)11(17,18)12(19,20)13(21,22)14(23,24)25/h1-5H,6-7H2,(H,26,27)

>  <MOLECULAR_FORMULA>
C14H10F11NO

>  <AVERAGE_MASS>
417.222

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.058673739

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanal
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    0.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -0.4221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    2.9919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    2.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    3.7988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.1918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    4.6057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.9987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    4.0347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    2.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    5.4127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    4.8416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    6.4306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanal

>  <INPUT>
DTXSID80590878

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80590878

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanal

>  <CASRN>
754-79-0

>  <INCHIKEY>
OMBYOPNOROKVEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanal

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

>  <INCHI_STRING>
InChI=1S/C6HF11O/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h1H

>  <MOLECULAR_FORMULA>
C6HF11O

>  <AVERAGE_MASS>
298.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.985174445

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanamide
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    2.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    6.4517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    4.1475   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanamide

>  <INPUT>
DTXSID90561751

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90561751

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanamide

>  <CASRN>
335-54-6

>  <INCHIKEY>
ATJMLNAMXAIUCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F11NO/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H2,18,19)

>  <MOLECULAR_FORMULA>
C6H2F11NO

>  <AVERAGE_MASS>
313.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.996073481

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanimidamide
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -4.2782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -5.7293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -5.7293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -7.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -7.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -9.4320   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -9.4320   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanimidamide

>  <INPUT>
DTXSID80895456

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895456

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanimidamide

>  <CASRN>
464-21-1

>  <INCHIKEY>
BTJWLDDXZYWBNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanimidamide

>  <SMILES>
NC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F11N2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H3,18,19)

>  <MOLECULAR_FORMULA>
C6H3F11N2

>  <AVERAGE_MASS>
312.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.012057898

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -4.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -4.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -5.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -5.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -7.2401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -7.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -7.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -8.6881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -9.4121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099  -10.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741  -11.5717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955  -11.5717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704  -13.0197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811  -10.7603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID60895752

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895752

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 2-methylprop-2-enoate

>  <CASRN>
13173-36-9

>  <INCHIKEY>
AMFSMDRXAVOFCS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F11O2/c1-4(2)5(22)23-3-6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C10H7F11O2

>  <AVERAGE_MASS>
368.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
368.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.3407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    3.8930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    3.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    5.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    5.5181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    5.5181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    6.9977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    7.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    7.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    8.5501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    8.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    8.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   10.1024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   11.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   10.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   10.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate

>  <INPUT>
DTXSID60895696

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895696

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate

>  <CASRN>
188534-35-2

>  <INCHIKEY>
BRGXVFJOTDAMDP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate

>  <SMILES>
CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F11O3S/c1-22(19,20)21-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F11O3S

>  <AVERAGE_MASS>
378.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.978374988

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5686   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    2.3652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -1.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.9339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -4.2648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.0074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    4.0074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    5.5025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -4.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -4.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -5.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    5.5761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    5.5761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    7.0712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -7.1079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -5.6128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -5.6128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    7.1447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    7.1447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    8.6398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    8.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    8.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   10.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   11.7771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   10.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   10.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID90895987

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895987

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate

>  <CASRN>
924894-08-6

>  <INCHIKEY>
BQOLVFQIEAAHQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F20O3S/c11-2(12,3(13,14)4(15,16)5(17,18)8(23,24)25)1-33-34(31,32)10(29,30)7(21,22)6(19,20)9(26,27)28/h1H2

>  <MOLECULAR_FORMULA>
C10H2F20O3S

>  <AVERAGE_MASS>
582.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.940528358

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -2.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -4.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -4.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -5.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -5.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -7.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -9.4438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163  -10.8967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763  -11.6107   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066  -11.6107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817  -13.0636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl prop-2-enoate

>  <INPUT>
DTXSID50895701

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895701

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl prop-2-enoate

>  <CASRN>
376-56-7

>  <INCHIKEY>
JFDAGRQBXXAVSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C9H5F11O2/c1-2-4(21)22-3-5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C9H5F11O2

>  <AVERAGE_MASS>
354.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.0730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.0730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5579   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.8237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -1.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -1.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    3.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    3.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    3.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    5.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    5.5379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    5.5379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    7.0228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    7.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    7.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    8.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    8.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    8.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   10.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   11.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   10.2117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   10.2117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate

>  <INPUT>
DTXSID50895923

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895923

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate

>  <CASRN>
168632-11-9

>  <INCHIKEY>
OJCJXJDRDHYJSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F14O3S/c8-2(9,1-24-25(22,23)7(19,20)21)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2

>  <MOLECULAR_FORMULA>
C7H2F14O3S

>  <AVERAGE_MASS>
432.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.95010938

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1,1-heptanediol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    0.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.5308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -1.9684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -3.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -2.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.2598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -3.8468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -3.2731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373   -1.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638   -4.4991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.9255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9983   -2.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -5.1515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5269   -4.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8879   -3.7455   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944   -5.9951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1,1-heptanediol

>  <INPUT>
DTXSID00446247

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00446247

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1,1-heptanediol

>  <CASRN>
64739-16-8

>  <INCHIKEY>
OUDRUNXDQLDNNJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptane-1,1-diol

>  <SMILES>
OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1,21-22H

>  <MOLECULAR_FORMULA>
C7H3F13O2

>  <AVERAGE_MASS>
366.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.992545456

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.6623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -1.9289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.3363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -2.0451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.6391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -3.3117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.7191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -1.3131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -3.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -3.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953   -1.9987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -4.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -4.0787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -2.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -5.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -4.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   -3.8811   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -6.2052   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -6.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -6.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -8.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207   -8.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5873   -9.0289   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176  -10.4930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

>  <INPUT>
DTXSID50896177

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896177

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

>  <CASRN>
560092-29-7

>  <INCHIKEY>
NALAEANMNNNTHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

>  <SMILES>
CN1CCN(CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F13N2O/c1-26-2-4-27(5-3-26)6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H11F13N2O

>  <AVERAGE_MASS>
446.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.066379101

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.1735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    2.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    2.4081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    1.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.7789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    3.2108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    1.9883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    4.5816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    4.0136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    2.7910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    5.3843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355    4.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    3.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    5.6190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    4.9151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    7.1997   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066    8.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    8.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    9.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    9.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   10.3858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one

>  <INPUT>
DTXSID70405381

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70405381

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one

>  <CASRN>
144237-77-4

>  <INCHIKEY>
HYKLUXGMNPOIOG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C11H8F13NO2/c12-6(13,5(26)25-1-3-27-4-2-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2

>  <MOLECULAR_FORMULA>
C11H8F13NO2

>  <AVERAGE_MASS>
433.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
433.034744621

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -2.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -4.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -4.3087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -4.3087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -5.8457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -5.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -5.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -7.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -7.2315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -7.2315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -8.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -8.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -8.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291  -10.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276  -10.9481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181  -10.9481   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -12.4095   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898  -13.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142  -14.5890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614  -15.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157  -15.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858  -16.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402  -16.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874  -17.4867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118  -18.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide

>  <INPUT>
DTXSID10896193

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896193

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide

>  <CASRN>
445258-02-6

>  <INCHIKEY>
UHBSTFSCOKJDGJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide

>  <SMILES>
CC1=CC=C(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H9F13N2O/c1-7-2-4-8(5-3-7)6-29-30-9(31)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-6H,1H3,(H,30,31)

>  <MOLECULAR_FORMULA>
C15H9F13N2O

>  <AVERAGE_MASS>
480.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
480.050729037

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(2-hydroxyethyl)heptanamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135  -10.8904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152  -10.8904   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903  -12.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798  -13.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549  -14.5080   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(2-hydroxyethyl)heptanamide

>  <INPUT>
DTXSID20896048

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896048

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(2-hydroxyethyl)heptanamide

>  <CASRN>
58301-28-3

>  <INCHIKEY>
NRAFXYRAMCXRGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(2-hydroxyethyl)heptanamide

>  <SMILES>
OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F13NO2/c10-4(11,3(25)23-1-2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h24H,1-2H2,(H,23,25)

>  <MOLECULAR_FORMULA>
C9H6F13NO2

>  <AVERAGE_MASS>
407.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.019094556

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(3-methoxyphenyl)heptanamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.4227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.6161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.9960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    2.4242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    3.8041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    3.2322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    4.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    2.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    4.0403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    5.4202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    2.8095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844    4.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    6.2282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.6176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    5.6564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    7.2476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.9353   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766    5.7434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020    7.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073    5.0224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5380    5.8429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1581    9.7339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4634    7.4217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888   10.5420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(3-methoxyphenyl)heptanamide

>  <INPUT>
DTXSID70896210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896210

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(3-methoxyphenyl)heptanamide

>  <CASRN>
904565-42-0

>  <INCHIKEY>
ALGOLQFPMNZMNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(3-methoxyphenyl)heptanamide

>  <SMILES>
COC1=CC=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C14H8F13NO2/c1-30-7-4-2-3-6(5-7)28-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,1H3,(H,28,29)

>  <MOLECULAR_FORMULA>
C14H8F13NO2

>  <AVERAGE_MASS>
469.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.034744621

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(4-nitrophenyl)heptanamide
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -1.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -4.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -4.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -5.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -5.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -7.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -7.2072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -7.2072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -8.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -8.6637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -8.6637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274  -10.1955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157  -10.9238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211  -10.9238   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964  -12.3803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534  -13.1085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901  -13.1085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287  -14.5650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655  -14.5650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224  -15.2933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978  -16.7498   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547  -17.4780   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915  -17.4780   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  29   1  31  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(4-nitrophenyl)heptanamide

>  <INPUT>
DTXSID00896208

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896208

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(4-nitrophenyl)heptanamide

>  <CASRN>
164796-44-5

>  <INCHIKEY>
ZVYZWOLDZMWXAQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(4-nitrophenyl)heptanamide

>  <SMILES>
[O-][N+](=O)C1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C13H5F13N2O3/c14-8(15,7(29)27-5-1-3-6(4-2-5)28(30)31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,29)

>  <MOLECULAR_FORMULA>
C13H5F13N2O3

>  <AVERAGE_MASS>
484.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
484.009258148

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.6096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.0754   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -2.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -2.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -3.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -3.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -5.8347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.5640   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -8.0227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -8.7520   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -8.7520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -9.9969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -7.3562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   -9.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646  -10.7263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -8.0856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269  -10.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095  -11.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -8.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718  -10.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544  -12.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -9.5442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167  -11.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993  -12.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335  -10.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616  -12.3861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065  -13.1155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442  -13.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784  -10.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide

>  <INPUT>
DTXSID80896246

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896246

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide

>  <CASRN>
165618-99-5

>  <INCHIKEY>
CWSCAZHIVRUESE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H9F13N2O3S/c15-9(16,8(30)29-5-6-1-3-7(4-2-6)33(28,31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4H,5H2,(H,29,30)(H2,28,31,32)

>  <MOLECULAR_FORMULA>
C14H9F13N2O3S

>  <AVERAGE_MASS>
532.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
532.012629451

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanehydrazide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -4.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -4.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -5.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -7.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -7.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -8.6414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -8.6414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139  -10.8957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161  -10.8957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913  -12.3484   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanehydrazide

>  <INPUT>
DTXSID80895971

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895971

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanehydrazide

>  <CASRN>
33843-69-5

>  <INCHIKEY>
GUDKAWFKANEZND-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanehydrazide

>  <SMILES>
NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13N2O/c8-2(9,1(23)22-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H2,(H,22,23)

>  <MOLECULAR_FORMULA>
C7H3F13N2O

>  <AVERAGE_MASS>
378.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.003778844

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidamide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134  -10.8800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128  -10.8800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidamide

>  <INPUT>
DTXSID90895523

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895523

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidamide

>  <CASRN>
25264-81-7

>  <INCHIKEY>
RUGWGAKEPDIGRV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidamide

>  <SMILES>
NC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13N2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H3,21,22)

>  <MOLECULAR_FORMULA>
C7H3F13N2

>  <AVERAGE_MASS>
362.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.008864224

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    2.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    3.9096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -3.5309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -3.5309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    3.9829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    3.9829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    5.4735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -4.2273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    5.5468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    5.5468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    7.0374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -5.6445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    7.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    7.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    8.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    8.6745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    8.6745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   10.1651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   10.2384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   10.2384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   11.7289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   13.2928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   11.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   11.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate

>  <INPUT>
DTXSID60896103

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896103

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate

>  <CASRN>
883500-11-6

>  <INCHIKEY>
OHRRWZZYRZXFNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H9F13O3S/c1-7-2-4-8(5-3-7)31(28,29)30-6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C14H9F13O3S

>  <AVERAGE_MASS>
504.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.006481443

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-hydroxypropyl)octanamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.3730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.3730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.8208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.8208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -4.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -4.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -5.7165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -5.7165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -7.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -7.1643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -7.1643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -8.6870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -8.6122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -8.6122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242  -10.1349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236  -10.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218  -10.0600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991  -11.5827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366  -12.3067   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845  -12.3067   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594  -13.7545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449  -14.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303  -13.6546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198  -15.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-hydroxypropyl)octanamide

>  <INPUT>
DTXSID90896090

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896090

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-hydroxypropyl)octanamide

>  <CASRN>
1407514-44-6

>  <INCHIKEY>
DCJKBXFEWSPSGU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-hydroxypropyl)octanamide

>  <SMILES>
CC(O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H8F15NO2/c1-3(28)2-27-4(29)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h3,28H,2H2,1H3,(H,27,29)

>  <MOLECULAR_FORMULA>
C11H8F15NO2

>  <AVERAGE_MASS>
471.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.031550947

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-phenylethyl)octan-1-imine
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -4.2834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -4.2834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -5.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -5.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -7.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -8.6419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -8.6419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268  -10.0948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292  -10.0948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012  -11.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914  -12.3366   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665  -13.7895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568  -14.5034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319  -15.9562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221  -16.6701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920  -16.6701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973  -18.1230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671  -18.1230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574  -18.8494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-phenylethyl)octan-1-imine

>  <INPUT>
DTXSID40340351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40340351

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-phenylethyl)octan-1-imine

>  <CASRN>
29723-33-9

>  <INCHIKEY>
JFCGFYIIFNVYCN-LTYZHWICSA-N

>  <IUPAC_NAME>
(1E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2-phenylethyl)octan-1-imine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=N\CCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C16H10F15N/c17-10(18,8-32-7-6-9-4-2-1-3-5-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-5,8H,6-7H2/b32-8+

>  <MOLECULAR_FORMULA>
C16H10F15N

>  <AVERAGE_MASS>
501.239

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.057371771

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(4-methoxyphenyl)octanamide
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.5388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    1.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    3.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    3.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    3.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    4.6884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.6884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    6.1551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    6.2272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    6.2272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    7.6938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    7.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    7.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    9.2326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    9.3047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    9.3047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   10.7714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   10.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   10.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   12.3102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   13.0916   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   13.0916   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   14.6303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   15.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   15.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   16.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   16.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   17.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   19.2707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   20.0521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(4-methoxyphenyl)octanamide

>  <INPUT>
DTXSID30896195

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896195

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(4-methoxyphenyl)octanamide

>  <CASRN>
103188-04-1

>  <INCHIKEY>
DSPWNJWBOWPKLF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(4-methoxyphenyl)octanamide

>  <SMILES>
COC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H8F15NO2/c1-33-7-4-2-6(3-5-7)31-8(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,1H3,(H,31,32)

>  <MOLECULAR_FORMULA>
C15H8F15NO2

>  <AVERAGE_MASS>
519.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.031550947

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octanamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.2036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -0.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.6277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    3.0175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    2.4415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    3.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    1.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    3.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    4.6452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.0158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.0818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    5.4716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    2.8422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    4.8956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    6.2854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635    3.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    5.6969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    7.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    4.4574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    6.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    8.1260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560    5.7971   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955    6.6109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6351    5.8847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8746    6.6986   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1142    5.9724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3537    6.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933    6.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octanamide

>  <INPUT>
DTXSID20896144

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896144

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octanamide

>  <CASRN>
110388-02-8

>  <INCHIKEY>
RSSYTIJSFBLSQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octanamide

>  <SMILES>
OCCOCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F15NO3/c13-6(14,5(30)28-1-3-31-4-2-29)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h29H,1-4H2,(H,28,30)

>  <MOLECULAR_FORMULA>
C12H10F15NO3

>  <AVERAGE_MASS>
501.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.042115631

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.1909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    3.0001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.3859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    3.8093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.1951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    3.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    4.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    2.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    4.0458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    5.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    2.8134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944    4.8549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    3.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    6.2367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268    5.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    4.4441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    7.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8592    6.4857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    8.0791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0916    5.7637   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    6.5728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanamide

>  <INPUT>
DTXSID00526457

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00526457

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanamide

>  <CASRN>
15435-88-8

>  <INCHIKEY>
YJYYFHCNTDFUQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanamide

>  <SMILES>
ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F15NO2/c9-2(10,1(25)24-26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h26H,(H,24,25)

>  <MOLECULAR_FORMULA>
C8H2F15NO2

>  <AVERAGE_MASS>
429.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.984600753

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanimidamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -5.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -5.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -7.2610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -7.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -7.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -8.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -8.6381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -8.6381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258  -10.1654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264  -10.0903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282  -10.0903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009  -11.6176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385  -12.3437   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905  -12.3437   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656  -13.7960   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanimidamide

>  <INPUT>
DTXSID10895742

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895742

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanimidamide

>  <CASRN>
4314-38-9

>  <INCHIKEY>
AEYHDUCQLIENJA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanimidamide

>  <SMILES>
ONC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F15N2O/c9-2(10,1(24)25-26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h26H,(H2,24,25)

>  <MOLECULAR_FORMULA>
C8H3F15N2O

>  <AVERAGE_MASS>
428.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.00058517

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate
Actelion Java MolfileCreator 1.0

 43 44  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -1.9509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.3551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.6284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.0584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -2.0327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -2.7102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -3.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -1.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -3.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -4.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442   -1.9626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -4.0536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -5.3269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058   -2.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133   -4.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -6.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -3.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -5.4087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165   -6.8806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898   -7.5582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -6.6937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198   -9.0301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931   -9.7077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062   -9.7077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5230  -11.1796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362  -11.1796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095  -11.8805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0394  -13.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3127  -14.0300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259  -14.0300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2426  -15.5019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558  -15.5019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -16.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7590  -17.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324  -18.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9623  -19.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057  -17.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2356  -20.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate

>  <INPUT>
DTXSID70896730

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896730

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate

>  <CASRN>
118826-52-1

>  <INCHIKEY>
OSQAPZGHDQYVKC-AWEZNQCLSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate

>  <SMILES>
CC[C@H](C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1

>  <MOLECULAR_FORMULA>
C26H21F15O2

>  <AVERAGE_MASS>
650.428

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.130202361

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-hydroxybenzoate
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.7811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.1151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.5623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    0.3725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    1.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    3.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    3.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049    1.9228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    4.4465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    3.8937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    2.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    5.2276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0037    4.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    3.4851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    6.0088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3377    5.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1188    4.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6527    6.7899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6716    6.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7437    7.7754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0777    8.5565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4116    7.8595   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1498   10.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9600   10.8759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4837   10.8759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0321   12.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5558   12.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3661   13.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4382   14.7215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-hydroxybenzoate

>  <INPUT>
DTXSID30896094

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896094

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-hydroxybenzoate

>  <CASRN>
869308-35-0

>  <INCHIKEY>
DPJROFCGRBHRGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-hydroxybenzoate

>  <SMILES>
OC1=CC=C(C=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H7F15O3/c16-9(17,5-33-8(32)6-1-3-7(31)4-2-6)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2

>  <MOLECULAR_FORMULA>
C15H7F15O3

>  <AVERAGE_MASS>
520.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.01556653

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    2.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -2.1165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.1165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -3.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    4.0005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    4.0005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    5.4931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    5.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    5.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    7.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -5.6521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    7.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    7.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    8.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    8.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    8.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   10.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   10.2643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   10.2643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   11.7569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   11.8303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   11.8303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   13.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   14.8888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   13.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   13.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate

>  <INPUT>
DTXSID50306049

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50306049

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate

>  <CASRN>
24962-65-0

>  <INCHIKEY>
OTZYGTLBGUNRBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H9F15O3S/c1-7-2-4-8(5-3-7)34(31,32)33-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C15H9F15O3S

>  <AVERAGE_MASS>
554.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.003287769

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -1.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.9650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -0.4283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -2.4940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -3.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -1.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -3.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -4.4717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -2.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -4.9881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -5.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -4.1693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -6.2351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -6.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -5.4164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -7.4821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -8.2127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -6.6634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -8.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -9.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611   -7.8978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   -9.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259  -11.2232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565  -12.4702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176  -12.3947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377  -13.7173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683  -14.9643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254  -13.6417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate

>  <INPUT>
DTXSID5063235

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5063235

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate

>  <CASRN>
3934-23-4

>  <INCHIKEY>
RUEKTOVLVIXOHT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C12H7F15O2

>  <AVERAGE_MASS>
468.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.02065191

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    2.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.3451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -1.3451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    3.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -2.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -4.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    3.9986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    3.9986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    5.4905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -4.1820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -4.1820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -5.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    5.5638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    5.5638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    7.0557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -7.0924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -5.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -5.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    7.1290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    7.1290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    8.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    8.6943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    8.6943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   10.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   10.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   10.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   11.7513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   11.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   11.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   13.3165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   14.8817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   13.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   13.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID60896002

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896002

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate

>  <CASRN>
187039-77-6

>  <INCHIKEY>
QVGVUEVPLRVFEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H2F24O3S/c13-2(14,1-39-40(37,38)12(35,36)9(27,28)8(25,26)11(32,33)34)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)10(29,30)31/h1H2

>  <MOLECULAR_FORMULA>
C12H2F24O3S

>  <AVERAGE_MASS>
682.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
681.93414101

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.2370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.6612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    0.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    1.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.1541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -1.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.8318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -1.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -2.4314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491    0.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250   -1.8662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6141   -0.5012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638   -3.1032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -2.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791   -1.1624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288   -3.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5550   -3.1885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3441   -1.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831   -4.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9200   -3.8604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7091   -2.4954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2588   -5.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2850   -4.5215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6500   -5.1827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0741   -3.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6238   -5.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate

>  <INPUT>
DTXSID00451977

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00451977

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate

>  <CASRN>
17352-09-9

>  <INCHIKEY>
QUAJSEUQBPUVAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2

>  <MOLECULAR_FORMULA>
C9H2F18O3S

>  <AVERAGE_MASS>
532.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
531.943722032

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.8195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.4287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    3.0386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.3909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    2.4586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.8581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.2104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    3.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    4.6777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    2.0299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    4.0977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    5.4972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    2.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    4.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    3.6690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    6.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    5.7368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    4.4885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180    7.1363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    6.5563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340    5.8250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4822    6.6446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4065    8.2584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7304    5.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9786    6.7328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268    6.0015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4751    6.8211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7233    6.0898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9715    6.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2197    6.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4679    6.9976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7162    6.2663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9644    7.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2126    6.3546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4608    7.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7090    6.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9573    7.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2055    6.5311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate

>  <INPUT>
DTXSID10336766

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10336766

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate

>  <CASRN>
111918-97-9

>  <INCHIKEY>
UVEQCEJZVJUIQQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl hexadecanoate

>  <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H33F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(40)41-16-18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h2-16H2,1H3

>  <MOLECULAR_FORMULA>
C24H33F15O2

>  <AVERAGE_MASS>
638.502

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
638.224102748

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecan-1-amine
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.3391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.1233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    0.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.4625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    4.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    4.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    3.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    5.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    6.1408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    4.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    6.6957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    7.4799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    5.9960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    8.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    8.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    7.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893    9.3740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   10.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284    8.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735   10.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   11.4974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   10.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   12.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   12.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968   11.3526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   13.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   13.4639   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecan-1-amine

>  <INPUT>
DTXSID20895470

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895470

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecan-1-amine

>  <CASRN>
307-36-8

>  <INCHIKEY>
DCHFZFZWTAMCEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecan-1-amine

>  <SMILES>
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F19N/c11-2(12,1-30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h1,30H2

>  <MOLECULAR_FORMULA>
C10H4F19N

>  <AVERAGE_MASS>
499.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.00403423

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.8120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    2.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    3.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    1.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    3.2482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    4.6349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    2.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    4.0602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    5.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    2.8234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    4.8723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    6.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    3.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577    5.6843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823    4.4475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    7.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    6.4964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    5.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825    7.8831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313    7.3084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    6.0716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681    8.1205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    7.4084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8418    8.2204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7668    9.8195   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    7.5083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0036    6.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3154    8.3204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID70377690

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70377690

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl 2-methylprop-2-enoate

>  <CASRN>
23069-32-1

>  <INCHIKEY>
NSSMHXVPVQADLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H7F19O2/c1-4(2)5(34)35-3-6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C14H7F19O2

>  <AVERAGE_MASS>
568.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.014264562

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl acrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.6395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.7180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -1.3127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -2.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.0449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -1.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -3.1751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.5946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -2.5917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -3.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.2341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -3.2312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -1.8736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257   -4.4541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -3.8707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9754   -2.5131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -5.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5027   -4.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3330   -3.1526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8603   -5.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6905   -3.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983   -6.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2178   -5.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0593   -4.4653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783   -7.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5753   -6.4623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4056   -5.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9134   -7.6852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9329   -7.1018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2904   -6.2716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6479   -6.9111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7153   -8.3247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0055   -6.0809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3630   -6.7204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl acrylate

>  <INPUT>
DTXSID10241124

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10241124

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl acrylate

>  <CASRN>
94231-57-9

>  <INCHIKEY>
FPBNSCOPAZCJAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C14H5F21O2/c1-2-4(36)37-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C14H5F21O2

>  <AVERAGE_MASS>
604.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.995420824

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl methacrylate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.6581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -1.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -2.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -3.2906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -0.7313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -2.7788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -3.9853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   -1.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7641   -3.4734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -2.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -4.6800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169   -4.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091   -2.8153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222   -5.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4697   -4.8628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2619   -3.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7750   -6.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225   -5.5575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6147   -4.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1278   -6.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1753   -6.2644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9675   -4.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806   -7.4709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5281   -6.9591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3203   -5.6063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8213   -8.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8810   -7.6538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2338   -6.8616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5866   -7.5563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6597   -8.9700   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9394   -6.7641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0125   -5.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2922   -7.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl methacrylate

>  <INPUT>
DTXSID40197408

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40197408

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl methacrylate

>  <CASRN>
48077-86-7

>  <INCHIKEY>
QDIWIWGKFGVURE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H7F21O2/c1-4(2)5(37)38-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C15H7F21O2

>  <AVERAGE_MASS>
618.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
618.011070888

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.3534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.3413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.3413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -2.8289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.9142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -2.7558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -2.7558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -4.2434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    3.9873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    3.9873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    5.4749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -4.1702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -4.1702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -5.6578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    5.5481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    5.5481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    7.0357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -7.0723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -5.5847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -5.5847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    7.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    7.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    8.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    8.6697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    8.6697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   10.1573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   10.2305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   10.2305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   11.7181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   11.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   11.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   13.2789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   13.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   13.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   14.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   14.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   14.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   16.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   16.4736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   16.4736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   17.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   18.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   18.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   19.5220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   21.0828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   19.5952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   19.5952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80896029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896029

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate

>  <CASRN>
924894-11-1

>  <INCHIKEY>
RWORWXDIJRECQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H2F32O3S/c17-2(18,1-51-52(49,50)16(47,48)13(39,40)12(37,38)15(44,45)46)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)14(41,42)43/h1H2

>  <MOLECULAR_FORMULA>
C16H2F32O3S

>  <AVERAGE_MASS>
882.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
881.921366314

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Hentetracontafluorohenicosyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.8102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    2.1938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.4238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    3.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    0.3864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    2.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    3.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    1.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.2409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    4.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    2.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    4.0511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    5.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    2.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    4.8613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    6.2450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    3.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6382    5.6716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    7.0552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    4.4375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    6.4818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620    7.8654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828    5.2478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063    7.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2961    8.6756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293    6.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403    8.1022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5301    9.4859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0633    6.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5744    8.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7641   10.2961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973    7.6784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8084    9.7227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982   11.1063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5314    8.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424   10.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2322   11.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7529    9.2989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2765   11.3431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4662   12.7267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   10.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105   12.1534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7003   13.5370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335   10.9193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   12.9636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9343   14.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4675   11.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9786   13.7738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1683   15.1574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6891   12.5398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2126   14.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4024   15.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9356   13.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4466   15.3943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6364   16.7779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1696   14.1602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6807   16.2045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8704   17.5881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4036   14.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9147   17.0147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1487   16.2917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3828   17.1020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3080   18.6975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6168   16.3790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8508   17.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5420   14.9330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Hentetracontafluorohenicosyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID80896605

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896605

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Hentetracontafluorohenicosyl 2-methylprop-2-enoate

>  <CASRN>
132405-54-0

>  <INCHIKEY>
QWUFNQYGXMUGOZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Hentetracontafluorohenicosyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H7F41O2/c1-4(2)5(67)68-3-6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)18(50,51)19(52,53)20(54,55)21(56,57)22(58,59)23(60,61)24(62,63)25(64,65)66/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C25H7F41O2

>  <AVERAGE_MASS>
1118.264

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1117.979134148

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl acrylate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    2.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.9461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    3.5264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    2.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.5652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    2.0151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.0614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    4.3250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    1.7447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    3.7598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.2778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250    1.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.7741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    5.1237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    2.5434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    4.5585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    0.5898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.4867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    3.3420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    5.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    5.3571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -2.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -0.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -2.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    6.9298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    4.6445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9818   -1.4007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    5.4431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    7.0158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326    4.7428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    5.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  6  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl acrylate

>  <INPUT>
DTXSID80880206

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880206

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl acrylate

>  <CASRN>
4998-38-3

>  <INCHIKEY>
HBFWXGZKVGSZKO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-Icosafluoroundecyl prop-2-enoate

>  <SMILES>
FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OC(=O)C=C

>  <INCHI_STRING>
InChI=1/C14H6F20O2/c1-2-4(35)36-5(16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)3-15/h2,5H,1,3H2

>  <MOLECULAR_FORMULA>
C14H6F20O2

>  <AVERAGE_MASS>
586.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.004842693

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl methacrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.4541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.9459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.9544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -1.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.3842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -3.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.5701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -2.6524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    1.7600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    1.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -3.8795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.2766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -3.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    2.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.0372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    1.9955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -1.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -4.5984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -4.0778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    3.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    0.7685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    2.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -2.7020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -5.3049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -4.7967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    4.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    2.0947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -3.9910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    2.9003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    4.4868   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230    2.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486    0.7561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7500    2.9995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  6  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl methacrylate

>  <INPUT>
DTXSID00880420

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880420

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl methacrylate

>  <CASRN>
41123-44-8

>  <INCHIKEY>
KDUYSMPJTYKVBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-Icosafluoroundecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF

>  <INCHI_STRING>
InChI=1/C15H8F20O2/c1-4(2)5(36)37-6(17)8(20,21)10(24,25)12(28,29)14(32,33)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)3-16/h6H,1,3H2,2H3

>  <MOLECULAR_FORMULA>
C15H8F20O2

>  <AVERAGE_MASS>
600.195

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
600.020492758

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N,N-diphenylnonanamide
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -4.3142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -4.2399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -4.2399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -5.7523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -5.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -5.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -7.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -7.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -7.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -8.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -8.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -8.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207  -10.0666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -9.9922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -9.9922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951  -11.5046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430  -11.4303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819  -11.4303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695  -12.9427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579  -13.6618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455  -13.6618   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199  -15.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216  -12.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926  -15.8189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960  -15.8189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977  -13.5750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960  -11.2691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670  -17.2570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704  -17.2570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738  -12.7816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721  -10.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431  -17.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482  -11.1947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  2  0  0  0  0
 37 40  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N,N-diphenylnonanamide

>  <INPUT>
DTXSID90896196

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896196

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N,N-diphenylnonanamide

>  <CASRN>
157584-47-9

>  <INCHIKEY>
IDJHICNQDCLWAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N,N-diphenylnonanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C21H10F17NO/c22-14(23,13(40)39(11-7-3-1-4-8-11)12-9-5-2-6-10-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-10H

>  <MOLECULAR_FORMULA>
C21H10F17NO

>  <AVERAGE_MASS>
615.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
615.049092717

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-fluorophenyl)nonanamide
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -0.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -2.1219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    1.6681   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -2.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    2.4654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -2.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.7662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    4.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    4.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    5.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    5.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    5.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    7.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    7.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    7.2489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    8.7453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    8.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    8.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   10.3152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   10.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   10.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   11.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   11.9588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   11.9588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   13.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   13.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   13.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   15.0252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   16.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   15.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   15.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-fluorophenyl)nonanamide

>  <INPUT>
DTXSID00896182

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896182

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-fluorophenyl)nonanamide

>  <CASRN>
344282-15-1

>  <INCHIKEY>
QHWBQYJWYBHGBR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-fluorophenyl)nonanamide

>  <SMILES>
FC1=CC=CC=C1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H5F18NO/c16-5-3-1-2-4-6(5)34-7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-4H,(H,34,35)

>  <MOLECULAR_FORMULA>
C15H5F18NO

>  <AVERAGE_MASS>
557.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
557.008370719

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-hydroxyethyl)nonanamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    3.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    3.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    4.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    2.0200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    5.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    4.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    6.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    3.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    5.6858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    7.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641    4.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753    6.5087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648    7.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985    5.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097    7.3192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349    8.9152   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    6.5960   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    7.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8130    6.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0474    7.5062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-hydroxyethyl)nonanamide

>  <INPUT>
DTXSID80896089

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896089

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-hydroxyethyl)nonanamide

>  <CASRN>
6104-17-2

>  <INCHIKEY>
JFDOEXGUBUFCIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(2-hydroxyethyl)nonanamide

>  <SMILES>
OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F17NO2/c12-4(13,3(31)29-1-2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h30H,1-2H2,(H,29,31)

>  <MOLECULAR_FORMULA>
C11H6F17NO2

>  <AVERAGE_MASS>
507.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.012707208

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(3-fluorophenyl)nonanamide
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.3405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    3.1206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.8655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    4.6809   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    5.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    4.7784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    7.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.1067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    7.1067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    8.5939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    8.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    8.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   10.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   10.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   11.7145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   11.7876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   11.7876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   13.2748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   13.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   13.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   14.8351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   14.9082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   14.9082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   16.3954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   16.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   16.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   17.9557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   19.5160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   18.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   18.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(3-fluorophenyl)nonanamide

>  <INPUT>
DTXSID30896175

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896175

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(3-fluorophenyl)nonanamide

>  <CASRN>
541514-85-6

>  <INCHIKEY>
LRHQILIAPLRHNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(3-fluorophenyl)nonanamide

>  <SMILES>
FC1=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H5F18NO/c16-5-2-1-3-6(4-5)34-7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-4H,(H,34,35)

>  <MOLECULAR_FORMULA>
C15H5F18NO

>  <AVERAGE_MASS>
557.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
557.008370719

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-fluorophenyl)nonanamide
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    2.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    3.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    3.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    4.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    6.2078   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    6.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    6.3044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    8.5387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    8.6111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    8.6111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   10.0846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   10.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   10.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   11.6305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   11.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   11.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   13.1764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   13.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   13.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   14.7223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   14.7947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   14.7947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   16.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   16.3406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   16.3406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   17.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   17.8865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   17.8865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   19.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   20.9059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   19.4324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   19.4324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-fluorophenyl)nonanamide

>  <INPUT>
DTXSID50896172

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896172

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-fluorophenyl)nonanamide

>  <CASRN>
344282-18-4

>  <INCHIKEY>
WYHGHNIBXSPBLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-fluorophenyl)nonanamide

>  <SMILES>
FC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H5F18NO/c16-5-1-3-6(4-2-5)34-7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-4H,(H,34,35)

>  <MOLECULAR_FORMULA>
C15H5F18NO

>  <AVERAGE_MASS>
557.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
557.008370719

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-nitrophenyl)nonanamide
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -4.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -4.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -5.7503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -5.7503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -7.2821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -7.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -7.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -8.7385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -8.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -8.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273  -10.1949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291  -10.1196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344  -10.1196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027  -11.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538  -11.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097  -11.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780  -13.1077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650  -13.8234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716  -13.8234   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470  -15.2798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040  -15.9954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406  -15.9954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793  -17.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159  -17.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730  -18.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483  -19.6239   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053  -20.3396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419  -20.3396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-nitrophenyl)nonanamide

>  <INPUT>
DTXSID10896214

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896214

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-nitrophenyl)nonanamide

>  <CASRN>
164796-46-7

>  <INCHIKEY>
CUOUHXHRFRMHRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-nitrophenyl)nonanamide

>  <SMILES>
[O-][N+](=O)C1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H5F17N2O3/c16-8(17,7(35)33-5-1-3-6(4-2-5)34(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H,(H,33,35)

>  <MOLECULAR_FORMULA>
C15H5F17N2O3

>  <AVERAGE_MASS>
584.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.0028708

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(propan-2-yl)nonanamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263  -10.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280  -10.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -11.6164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512  -11.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031  -11.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760  -13.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633  -13.7945   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654  -13.7945   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405  -15.2466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300  -15.9601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013  -15.9601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(propan-2-yl)nonanamide

>  <INPUT>
DTXSID70896033

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896033

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(propan-2-yl)nonanamide

>  <CASRN>
6104-22-9

>  <INCHIKEY>
BVQXSASJCAZAJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(propan-2-yl)nonanamide

>  <SMILES>
CC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F17NO/c1-3(2)30-4(31)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H,1-2H3,(H,30,31)

>  <MOLECULAR_FORMULA>
C12H8F17NO

>  <AVERAGE_MASS>
505.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
505.033442653

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide
Actelion Java MolfileCreator 1.0

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.6097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0755   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -2.1882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -2.1882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -3.6469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -3.6469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -5.8351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.5645   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -8.0232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -8.7526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -8.7526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -9.9976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -7.3567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -9.4820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648  -10.7270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -8.0861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272  -10.2114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098  -11.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -8.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722  -10.9408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548  -12.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -9.5449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172  -11.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998  -12.9152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340  -10.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622  -12.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448  -13.6320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790  -10.9911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072  -13.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897  -14.3613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240  -11.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521  -13.8332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9971  -14.5626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347  -15.0782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690  -12.4373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide

>  <INPUT>
DTXSID30896251

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896251

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide

>  <CASRN>
316827-33-5

>  <INCHIKEY>
JHVJTHXQPPKMEA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H9F17N2O3S/c17-9(18,8(36)35-5-6-1-3-7(4-2-6)39(34,37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H,35,36)(H2,34,37,38)

>  <MOLECULAR_FORMULA>
C16H9F17N2O3S

>  <AVERAGE_MASS>
632.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
632.006242103

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[3-(trifluoromethyl)phenyl]nonanamide
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.4216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    1.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    3.0960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    0.8674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    3.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488    1.6504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    5.4211   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    3.1924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    6.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    5.5175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    7.7461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    7.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    7.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    9.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    9.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    9.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   10.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   10.9024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   10.9024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   12.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   12.4444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   12.4444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   13.9142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   13.9864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   13.9864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   15.4562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   15.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   15.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   16.9982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   17.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   17.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   18.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   20.0822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   18.6124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   18.6124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[3-(trifluoromethyl)phenyl]nonanamide

>  <INPUT>
DTXSID70896194

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896194

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[3-(trifluoromethyl)phenyl]nonanamide

>  <CASRN>
325989-96-6

>  <INCHIKEY>
QCSAVEZBIBPLJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-[3-(trifluoromethyl)phenyl]nonanamide

>  <SMILES>
FC(F)(F)C1=CC=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C16H5F20NO/c17-8(18,7(38)37-6-3-1-2-5(4-6)9(19,20)21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)36/h1-4H,(H,37,38)

>  <MOLECULAR_FORMULA>
C16H5F20NO

>  <AVERAGE_MASS>
607.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
607.005177045

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-methylnonanamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -5.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -5.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -7.2610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -7.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -7.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -8.7131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -8.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -8.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258  -10.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264  -10.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282  -10.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009  -11.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513  -11.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033  -11.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760  -13.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633  -13.7833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656  -13.7833   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407  -15.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-methylnonanamide

>  <INPUT>
DTXSID30895986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895986

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-methylnonanamide

>  <CASRN>
314053-71-9

>  <INCHIKEY>
QBUQLOZQYAJDBN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-methylnonanamide

>  <SMILES>
CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F17NO/c1-28-2(29)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H3,(H,28,29)

>  <MOLECULAR_FORMULA>
C10H4F17NO

>  <AVERAGE_MASS>
477.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
477.002142524

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-octylnonanamide
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.9276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.6012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -1.9973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -3.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -2.6708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -3.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -1.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -3.3443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -4.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138   -1.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -4.0643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -5.3300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -2.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -4.7378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -6.0036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -3.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -5.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -6.6771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8575   -4.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   -6.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3220   -7.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6574   -5.2139   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9232   -5.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889   -5.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4546   -5.6784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7204   -4.8191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9861   -5.4810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2519   -4.6217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5176   -5.2836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7833   -4.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-octylnonanamide

>  <INPUT>
DTXSID20896063

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896063

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-octylnonanamide

>  <CASRN>
33496-55-8

>  <INCHIKEY>
HFBBZVYAWZNJKL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-octylnonanamide

>  <SMILES>
CCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H18F17NO/c1-2-3-4-5-6-7-8-35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-8H2,1H3,(H,35,36)

>  <MOLECULAR_FORMULA>
C17H18F17NO

>  <AVERAGE_MASS>
575.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
575.111692975

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-pentylnonanamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.6371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.8553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -1.2965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.5147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -1.9335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -3.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.5812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.5929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -3.2859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -4.5041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -1.9335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -3.9453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -5.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411   -2.5929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4664   -4.5823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8294   -5.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2935   -3.2300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8188   -5.2194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1594   -6.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6458   -3.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1711   -5.8788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2382   -7.2870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5235   -5.0406   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8758   -5.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2282   -4.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5805   -5.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9329   -4.7053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2852   -5.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-pentylnonanamide

>  <INPUT>
DTXSID20896043

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896043

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-pentylnonanamide

>  <CASRN>
33496-54-7

>  <INCHIKEY>
VAZPBMQLECGKFX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-pentylnonanamide

>  <SMILES>
CCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H12F17NO/c1-2-3-4-5-32-6(33)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5H2,1H3,(H,32,33)

>  <MOLECULAR_FORMULA>
C14H12F17NO

>  <AVERAGE_MASS>
533.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
533.064742781

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-phenylnonanamide
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -5.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -5.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -7.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -7.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -7.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -8.7315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -8.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -8.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269  -10.1868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284  -10.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327  -10.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022  -11.6420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531  -11.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080  -11.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774  -13.0973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645  -13.8123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700  -13.8123   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452  -15.2676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033  -15.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378  -15.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785  -17.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130  -17.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711  -18.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-phenylnonanamide

>  <INPUT>
DTXSID00896142

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896142

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-phenylnonanamide

>  <CASRN>
313366-93-7

>  <INCHIKEY>
IUSKDJJOYQLBDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-phenylnonanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H6F17NO/c16-8(17,7(34)33-6-4-2-1-3-5-6)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-5H,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H6F17NO

>  <AVERAGE_MASS>
539.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.017792588

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanamide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -5.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -5.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251  -10.0758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252  -10.0758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000  -11.6009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501  -11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002  -11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751  -13.0511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625  -13.7761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627  -13.7761   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanamide

>  <INPUT>
DTXSID80895719

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895719

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanamide

>  <CASRN>
82854-34-0

>  <INCHIKEY>
IGRZVTLQMRLRQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F17NO/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H2,27,28)

>  <MOLECULAR_FORMULA>
C9H2F17NO

>  <AVERAGE_MASS>
463.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.986492459

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl acrylate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.6514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -1.8755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    0.7075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.9316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -3.1557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -2.5718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -1.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -3.7959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -3.2119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255   -1.8530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -4.4360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533   -3.8520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.4932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907   -5.0761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5122   -4.4922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3544   -3.1333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -5.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8710   -5.1435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7021   -3.7847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2197   -6.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2299   -5.7837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5888   -4.9526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9477   -5.5927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0151   -7.0078   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3066   -4.7617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6654   -5.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl acrylate

>  <INPUT>
DTXSID10184729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10184729

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl acrylate

>  <CASRN>
307-87-9

>  <INCHIKEY>
BZYSOYLWVDQYMZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H5F17O2/c1-2-4(30)31-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C12H5F17O2

>  <AVERAGE_MASS>
504.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl methacrylate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.3886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -2.5945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.0829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -3.2888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.7308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -2.7772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -3.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -3.4715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520   -2.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660   -4.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1123   -4.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9040   -2.8137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -5.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4643   -4.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2561   -3.5080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7700   -6.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8164   -5.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5960   -4.2145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1099   -6.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1684   -6.2608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5205   -5.4691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8725   -6.1634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9456   -7.5763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2246   -5.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2977   -3.8125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5766   -6.0660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl methacrylate

>  <INPUT>
DTXSID80197407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80197407

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl methacrylate

>  <CASRN>
48077-33-4

>  <INCHIKEY>
ZDXYSIRXXGOEEA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C13H7F17O2

>  <AVERAGE_MASS>
518.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
518.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.1605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    1.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.1364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -0.3247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454    1.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    3.1221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.4995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    2.5476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    3.9338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    1.3113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    3.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    4.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    2.1230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    4.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    2.9348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    5.5573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    4.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6026    3.7465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    6.3690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    5.8071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3634    5.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522    7.4056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride

>  <INPUT>
DTXSID20195124

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20195124

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride

>  <CASRN>
423-95-0

>  <INCHIKEY>
RJYUFWDUKZUCSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C9HClF16O/c10-1(27)3(13,14)5(17,18)7(21,22)9(25,26)8(23,24)6(19,20)4(15,16)2(11)12/h2H

>  <MOLECULAR_FORMULA>
C9HClF16O

>  <AVERAGE_MASS>
464.53

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.946043

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1-phenyloctan-1-one
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.2382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.4763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.9510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -1.1381   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    0.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.6634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -4.1147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -4.1147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.7759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.8505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.2006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -5.5654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -5.5654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    2.5889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -6.2908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    3.4018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    0.7754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037    2.8265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    4.2147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    1.5883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418    3.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    5.2403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    2.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1-phenyloctan-1-one

>  <INPUT>
DTXSID10699808

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10699808

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1-phenyloctan-1-one

>  <CASRN>
1427-89-0

>  <INCHIKEY>
YKPDENKQKRPNPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1-phenyloctan-1-one

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H6F14O/c15-8(16)10(19,20)12(23,24)14(27,28)13(25,26)11(21,22)9(17,18)7(29)6-4-2-1-3-5-6/h1-5,8H

>  <MOLECULAR_FORMULA>
C14H6F14O

>  <AVERAGE_MASS>
456.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.019509095

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-7-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]heptanoic acid
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.8282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.3917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    2.4845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    3.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.8466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    4.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    3.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    3.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    0.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    3.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    1.2087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990    2.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1250    0.5708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    1.9249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647   -0.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4791   -0.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3185    1.2534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8412   -1.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8333   -0.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6614    0.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1954   -1.9585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1874   -1.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0156   -0.0224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5495   -2.5964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5416   -2.0145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6088   -3.4246   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8958   -1.1863   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-7-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]heptanoic acid

>  <INPUT>
DTXSID90663108

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90663108

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-7-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]heptanoic acid

>  <CASRN>
32347-41-4

>  <INCHIKEY>
LJUULLNFNNTPAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-7-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]heptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF19O3/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)10(28,29)32-7(21,8(22,23)24)9(25,26)27/h(H,30,31)

>  <MOLECULAR_FORMULA>
C10HF19O3

>  <AVERAGE_MASS>
530.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
529.962228989

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octyl fluoride
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -1.1912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -2.3824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.1127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    0.4320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -2.5003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.5105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -2.4217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -0.9556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503    0.5891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503   -2.3432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    0.6676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -2.2646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5611   -0.7985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6396    0.7461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6396   -2.1861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1057   -0.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6504   -0.6414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843   -2.1075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843    0.8247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2628   -3.4951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8599   -2.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7574   -2.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3021    2.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0847    1.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6504    1.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octyl fluoride

>  <INPUT>
DTXSID0065931

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0065931

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octyl fluoride

>  <CASRN>
15742-62-8

>  <INCHIKEY>
MTWYDIQAJFAPGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C9F18O/c10-1(28)2(11,12)4(14,15)6(18,19)7(20,21)5(16,17)3(13,8(22,23)24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9F18O

>  <AVERAGE_MASS>
466.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
465.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(pentafluoroethyl)piperidine
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.5059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.3602   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.8987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    2.1618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.1618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.1093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    3.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    3.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    1.4574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.5098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    2.9512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -1.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566    0.2307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    2.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    3.7406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    1.7488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(pentafluoroethyl)piperidine

>  <INPUT>
DTXSID6060341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6060341

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(pentafluoroethyl)piperidine

>  <CASRN>
564-11-4

>  <INCHIKEY>
USAAEUHMVCSUQS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(pentafluoroethyl)piperidine

>  <SMILES>
FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16

>  <MOLECULAR_FORMULA>
C7F15N

>  <AVERAGE_MASS>
383.06

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.979121449

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)piperidine
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.2421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.1668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.4266   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -2.6974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.1793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.6222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -3.9395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -3.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.2509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.0664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -2.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    2.7853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -4.6546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -4.6546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.5218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -3.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)piperidine

>  <INPUT>
DTXSID00189465

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00189465

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)piperidine

>  <CASRN>
359-71-7

>  <INCHIKEY>
KCOKATNPCXDTEB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)piperidine

>  <SMILES>
FC(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F13N/c7-1(8)2(9,10)4(13,14)20(6(17,18)19)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C6F13N

>  <AVERAGE_MASS>
333.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.982315123

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6,6-Decafluoro-6-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]hexanamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -1.1737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.6743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.1476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -2.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -1.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -3.8957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -3.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -2.8593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562   -2.5722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -0.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    0.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -1.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    0.2872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.6731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.9489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    1.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    2.4723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -0.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8891    1.8979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    0.6618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    3.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    2.7095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503    4.3077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3613    1.9978   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6,6-Decafluoro-6-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]hexanamide

>  <INPUT>
DTXSID30663107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30663107

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-6-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]hexanamide

>  <CASRN>
29952-92-9

>  <INCHIKEY>
QVENIMCKJBZDAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-6-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]hexanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F17NO2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)9(25,26)29-6(18,7(19,20)21)8(22,23)24/h(H2,27,28)

>  <MOLECULAR_FORMULA>
C9H2F17NO2

>  <AVERAGE_MASS>
479.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.981407079

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5,6-Nonafluoro-1,6-bis(trifluoromethyl)cyclohexanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.3223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    1.3759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -1.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.1487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.4958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -1.7973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -3.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.4958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -3.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.2807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.5246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.7353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.7065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -3.2103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -4.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.9293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -4.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -3.9045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.8057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -3.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -2.6897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -5.1564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.1564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5,6-Nonafluoro-1,6-bis(trifluoromethyl)cyclohexanesulfonyl fluoride

>  <INPUT>
DTXSID20880583

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880583

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5,6-Nonafluoro-1,6-bis(trifluoromethyl)cyclohexanesulfonyl fluoride

>  <CASRN>
68156-00-3

>  <INCHIKEY>
XLCQIAITJZQFTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6-Nonafluoro-1,6-bis(trifluoromethyl)cyclohexane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1/C8F16O2S/c9-1(7(18,19)20)2(8(21,22)23,27(24,25)26)4(12,13)6(16,17)5(14,15)3(1,10)11

>  <MOLECULAR_FORMULA>
C8F16O2S

>  <AVERAGE_MASS>
464.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.936351022

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5-Octafluoro-1-(undecafluoropentyl)pyrrolidine
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.8053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    1.4660   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.7875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.6906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    3.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.1874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.7148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.2908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    1.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    3.0896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    3.0896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    4.5677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -2.1203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    4.6404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    4.6404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    6.1186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    6.1913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    6.1913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    7.6695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    7.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    7.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    9.2203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   10.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    9.2930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    9.2930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5-Octafluoro-1-(undecafluoropentyl)pyrrolidine

>  <INPUT>
DTXSID60558532

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60558532

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5-Octafluoro-1-(undecafluoropentyl)pyrrolidine

>  <CASRN>
94718-24-8

>  <INCHIKEY>
PPIFMJXJHBIWAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoro-1-(undecafluoropentyl)pyrrolidine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C9F19N/c10-1(11,2(12,13)6(20,21)22)3(14,15)7(23,24)29-8(25,26)4(16,17)5(18,19)9(29,27)28

>  <MOLECULAR_FORMULA>
C9F19N

>  <AVERAGE_MASS>
483.076

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
482.972734101

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,5-Octafluorooctyl pentanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -1.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.4706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -1.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.4420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -3.1166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.7933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.2806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -1.6886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    0.6346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -2.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224    1.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -3.7625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -1.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -2.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9530   -1.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3243   -1.9493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,5-Octafluorooctyl pentanoate

>  <INPUT>
DTXSID20880962

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880962

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,5-Octafluorooctyl pentanoate

>  <CASRN>
72828-80-9

>  <INCHIKEY>
PQKROKRLQONMBH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluorooctyl pentanoate

>  <SMILES>
CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC

>  <INCHI_STRING>
InChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H18F8O2

>  <AVERAGE_MASS>
358.272

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.117905124

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5,6,6-Nonafluoro-5-(heptafluoropropyl)oxane
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.3432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    0.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    2.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    3.6785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.9317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    2.2023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    3.6785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    3.7511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    4.6829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    4.4651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    3.7511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    5.0217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    5.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    5.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    6.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    5.9897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    7.3692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    7.9621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    6.9215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    8.8212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   10.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    9.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    8.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5,6,6-Nonafluoro-5-(heptafluoropropyl)oxane

>  <INPUT>
DTXSID70631441

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70631441

>  <PREFERRED_NAME>
2,2,3,3,4,4,5,6,6-Nonafluoro-5-(heptafluoropropyl)oxane

>  <CASRN>
801-26-3

>  <INCHIKEY>
XKNYFWLDZZKNPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,6,6-Nonafluoro-5-(heptafluoropropyl)oxane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C8F16O/c9-1(2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)8(23,24)25-7(1,21)22

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,4,5-Heptafluoro-5-(heptafluoropropyl)oxolane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -0.8611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    2.0254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.6185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.9472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.7883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    4.2085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    4.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.6980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    3.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    5.1303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    5.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    4.6936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    6.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    6.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    7.9925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    7.6529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    5.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,4,5-Heptafluoro-5-(heptafluoropropyl)oxolane

>  <INPUT>
DTXSID70503856

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70503856

>  <PREFERRED_NAME>
2,2,3,3,4,4,5-Heptafluoro-5-(heptafluoropropyl)oxolane

>  <CASRN>
423-22-3

>  <INCHIKEY>
QYBMTFFVDWWCJB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5-Heptafluoro-5-(heptafluoropropyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-1(9,3(12,13)6(17,18)19)5(16)2(10,11)4(14,15)7(20,21)22-5

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,4,5,5-Heptafluorotetrahydro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    2.1862   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.7851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.6039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    2.2587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    4.6139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    4.4569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    2.0292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    3.3940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    2.4882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    4.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    4.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    3.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    5.5802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431    5.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785    4.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    6.7156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6939    6.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448    7.9355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8293    5.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    7.8510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,4,5,5-Heptafluorotetrahydro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan

>  <INPUT>
DTXSID40880161

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880161

>  <PREFERRED_NAME>
2,2,3,3,4,5,5-Heptafluorotetrahydro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan

>  <CASRN>
646-85-5

>  <INCHIKEY>
HTEFXPIJEVDPEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,5,5-Heptafluoro-4-(nonafluorobutyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C8F16O/c9-1(3(12,13)8(23,24)25-7(1,21)22)2(10,11)4(14,15)5(16,17)6(18,19)20

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3,5,6,6,8,9,9-Decafluoro-5-(trifluoromethyl)-4,7-dioxa-8-nonenamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -1.1042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -2.3312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.0306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -2.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -1.4232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -2.9323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -3.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -4.1347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8953   -2.6256   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432   -4.6500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3676   -3.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -3.8525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -5.3494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1530   -5.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412   -1.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4535   -4.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9258   -3.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9994   -1.4355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9994   -4.4292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963   -2.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938   -4.1470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938   -1.5705   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3,5,6,6,8,9,9-Decafluoro-5-(trifluoromethyl)-4,7-dioxa-8-nonenamide

>  <INPUT>
DTXSID80887674

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80887674

>  <PREFERRED_NAME>
2,2,3,3,5,6,6,8,9,9-Decafluoro-5-(trifluoromethyl)-4,7-dioxa-8-nonenamide

>  <CASRN>
69804-18-8

>  <INCHIKEY>
RSZYMGFUGQKOOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C8H2F13NO3/c9-1(10)2(11)24-8(20,21)5(14,6(15,16)17)25-7(18,19)4(12,13)3(22)23/h(H2,22,23)

>  <MOLECULAR_FORMULA>
C8H2F13NO3

>  <AVERAGE_MASS>
407.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.982709047

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3-Tetrafluoro-3-(heptafluoropropoxy)propionic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    2.2395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -0.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.6997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    3.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    3.9392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    1.2977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.3994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    2.7448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596    4.1344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.4930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    2.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    3.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    0.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    1.4241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -0.0230   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144    2.2739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3-Tetrafluoro-3-(heptafluoropropoxy)propionic acid

>  <INPUT>
DTXSID20191242

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20191242

>  <PREFERRED_NAME>
2,2,3,3-Tetrafluoro-3-(heptafluoropropoxy)propionic acid

>  <CASRN>
378-03-0

>  <INCHIKEY>
MPQDGDVBZJSJIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-(heptafluoropropoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11O3/c7-2(8,1(18)19)5(14,15)20-6(16,17)3(9,10)4(11,12)13/h(H,18,19)

>  <MOLECULAR_FORMULA>
C6HF11O3

>  <AVERAGE_MASS>
330.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.975003685

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.8014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.7151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.2205   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.3685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.4411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    2.1698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.7370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -3.6616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    3.5383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    2.0219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    4.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -2.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -4.3643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -4.8821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    4.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    3.3904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    5.4739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -6.1027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -4.8082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    6.8424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    6.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    4.7588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID70895748

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895748

>  <PREFERRED_NAME>
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate

>  <CASRN>
66959-14-6

>  <INCHIKEY>
ATMKLIOVAVUSDM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13O3S/c8-2(9)3(10,11)1-23-24(21,22)7(19,20)5(14,15)4(12,13)6(16,17)18/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F13O3S

>  <AVERAGE_MASS>
414.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.95953125

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,4,4,4-Hexafluoro-3-(trifluoromethyl)butan-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.6264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -1.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    1.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.2623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.2527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    2.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    1.7720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -1.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.0390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -2.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -3.3741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,4,4,4-Hexafluoro-3-(trifluoromethyl)butan-1-ol

>  <INPUT>
DTXSID40896303

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896303

>  <PREFERRED_NAME>
2,2,3,4,4,4-Hexafluoro-3-(trifluoromethyl)butan-1-ol

>  <CASRN>
782390-93-6

>  <INCHIKEY>
FJFBVHSVQZDLKQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,4-Hexafluoro-3-(trifluoromethyl)butan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,4(9,10)11)5(12,13)14/h15H,1H2

>  <MOLECULAR_FORMULA>
C5H3F9O

>  <AVERAGE_MASS>
250.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
250.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.2129   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    1.3600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7964   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.7106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.4212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    3.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -2.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -2.1318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    1.9481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    4.5210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    3.9451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -3.3448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -0.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -2.8425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    3.2345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    5.5134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   -3.5408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -4.0554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.4825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    7.0816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    5.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    5.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID10895924

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895924

>  <PREFERRED_NAME>
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate

>  <CASRN>
1205020-79-6

>  <INCHIKEY>
DUNFVEYOBISODU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(C(F)(F)F)C(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H3F15O3S/c9-2(4(12,13)14)3(10,11)1-26-27(24,25)8(22,23)6(17,18)5(15,16)7(19,20)21/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F15O3S

>  <AVERAGE_MASS>
464.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.956337576

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,4,4,5,5,6,6,7,8,8,8-Tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -1.9253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -2.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -3.3200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -3.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -4.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.7152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -4.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -4.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -3.8630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -5.0849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -2.4931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -4.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -3.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -5.7884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0843   -5.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -6.4918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -4.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8865   -6.4918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5033   -3.2212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7748   -4.7023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -3.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -7.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2564   -5.6896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6887   -7.7137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2685   -7.6396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,4,4,5,5,6,6,7,8,8,8-Tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol

>  <INPUT>
DTXSID10379810

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379810

>  <PREFERRED_NAME>
2,2,3,4,4,5,5,6,6,7,8,8,8-Tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol

>  <CASRN>
232587-50-7

>  <INCHIKEY>
ZVOWIXGGKDLFPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,5,6,6,7,8,8,8-Tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F19O/c11-2(12,1-30)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h30H,1H2

>  <MOLECULAR_FORMULA>
C10H3F19O

>  <AVERAGE_MASS>
500.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.988049814

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,5,6-Pentafluoro-3,6-bis(trifluoromethyl)-5-((trifluorovinyl)oxy)-1,4-dioxane
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    1.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.7822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    1.4601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.2069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    0.2759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -1.1727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    1.1267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -1.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    2.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.4714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    2.5178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.0812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -0.9887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -3.0812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.9089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    1.8625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    3.9089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005   -2.2419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -0.9198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -4.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -2.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -4.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,5,6-Pentafluoro-3,6-bis(trifluoromethyl)-5-((trifluorovinyl)oxy)-1,4-dioxane

>  <INPUT>
DTXSID30880514

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880514

>  <PREFERRED_NAME>
2,2,3,5,6-Pentafluoro-3,6-bis(trifluoromethyl)-5-((trifluorovinyl)oxy)-1,4-dioxane

>  <CASRN>
61097-79-8

>  <INCHIKEY>
ODICQQXTKDJYND-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,5,6-Pentafluoro-5-[(trifluoroethenyl)oxy]-3,6-bis(trifluoromethyl)-1,4-dioxane

>  <SMILES>
FC(F)=C(F)OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F14O3/c9-1(10)2(11)23-8(22)4(13,6(17,18)19)24-7(20,21)3(12,25-8)5(14,15)16

>  <MOLECULAR_FORMULA>
C8F14O3

>  <AVERAGE_MASS>
410.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.962388142

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3,5,6-Pentafluoro-5-(pentafluoroethoxy)-3,6-bis(trifluoromethyl)-1,4-dioxane
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.1397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.6422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    2.4387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   -1.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.1716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.8382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    3.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.7402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    3.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -3.0515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -3.0515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -2.0343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    1.8137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    5.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    3.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    5.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.6005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    1.3971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.0980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245   -0.6127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3211   -1.8260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    0.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113   -1.3113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3,5,6-Pentafluoro-5-(pentafluoroethoxy)-3,6-bis(trifluoromethyl)-1,4-dioxane

>  <INPUT>
DTXSID50880995

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880995

>  <PREFERRED_NAME>
2,2,3,5,6-Pentafluoro-5-(pentafluoroethoxy)-3,6-bis(trifluoromethyl)-1,4-dioxane

>  <CASRN>
84041-66-7

>  <INCHIKEY>
FZTKCIWSVIVEKI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,5,6-Pentafluoro-5-(pentafluoroethoxy)-3,6-bis(trifluoromethyl)-1,4-dioxane

>  <SMILES>
FC(F)(F)C(F)(F)OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F16O3/c9-1(3(11,12)13)6(20,21)25-2(10,4(14,15)16)8(24,26-1)27-7(22,23)5(17,18)19

>  <MOLECULAR_FORMULA>
C8F16O3

>  <AVERAGE_MASS>
448.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
447.959194468

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3-Trifluoro-3-(heptafluoropropoxy)propan-1-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -1.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -2.8826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.8081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.8081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -4.3239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -4.2494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.2494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -5.7652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -6.4735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -5.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -7.9148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -7.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -7.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -9.3561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057  -10.0643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3-Trifluoro-3-(heptafluoropropoxy)propan-1-ol

>  <INPUT>
DTXSID70896492

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896492

>  <PREFERRED_NAME>
2,2,3-Trifluoro-3-(heptafluoropropoxy)propan-1-ol

>  <CASRN>
73320-57-7

>  <INCHIKEY>
PUKKRYWSWBRAIN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(heptafluoropropoxy)propan-1-ol

>  <SMILES>
OCC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H4F10O2/c7-2(3(8,9)1-17)18-6(15,16)4(10,11)5(12,13)14/h2,17H,1H2

>  <MOLECULAR_FORMULA>
C6H4F10O2

>  <AVERAGE_MASS>
298.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.005160999

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3-Trifluoro-3-(heptafluoropropyl)oxirane
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    1.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    1.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    1.5074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    2.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    3.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.7678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    5.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    4.8560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    3.7933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    6.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    5.8815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    6.9071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    4.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    7.0924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3-Trifluoro-3-(heptafluoropropyl)oxirane

>  <INPUT>
DTXSID70895743

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895743

>  <PREFERRED_NAME>
2,2,3-Trifluoro-3-(heptafluoropropyl)oxirane

>  <CASRN>
74942-19-1

>  <INCHIKEY>
HZTIKNWLZSIYHM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(heptafluoropropyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C5F10O/c6-1(7,2(8,9)4(11,12)13)3(10)5(14,15)16-3

>  <MOLECULAR_FORMULA>
C5F10O

>  <AVERAGE_MASS>
266.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,3-Trifluoro-3-(nonafluorobutyl)oxirane
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    1.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.5105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    2.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    3.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    3.8383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.7735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    5.0517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    4.8659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.8011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    6.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    5.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    4.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    7.1070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    6.9213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    7.9489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    5.8564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    8.1346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,3-Trifluoro-3-(nonafluorobutyl)oxirane

>  <INPUT>
DTXSID90895942

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895942

>  <PREFERRED_NAME>
2,2,3-Trifluoro-3-(nonafluorobutyl)oxirane

>  <CASRN>
72804-48-9

>  <INCHIKEY>
HBBPUTOQGBFWPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(nonafluorobutyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C6F12O/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13)6(17,18)19-4

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine
Actelion Java MolfileCreator 1.0

 90 90  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.3665   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    0.7879   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4281   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.7331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.0862   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -2.1298   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    4.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    0.1600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    1.4527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -1.3419   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -3.3487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -3.3487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.4992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.9972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    4.8999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    3.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    5.4662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -3.2748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -3.2748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.5786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -2.4253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.9233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    6.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    4.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    6.8327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850   -0.9849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    2.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -4.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.6525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -2.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -0.8495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    7.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    6.1310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    8.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -2.4130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.5909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2608   -0.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513    2.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    3.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    4.2597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -3.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -5.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -5.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -3.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -5.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -5.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.5171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    9.5658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    8.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347   -2.3391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347    0.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8367   -0.8372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662    5.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0515    3.5579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729    5.6262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -6.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -4.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -6.9312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -6.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835   -4.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172   -6.9312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9105   -2.2653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9105    0.7387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4125   -0.7633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8395    4.9245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    6.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2731    6.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -7.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -6.1310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -8.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -7.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -6.1310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174   -8.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2127   -1.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2127    0.6033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8490    7.0666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714    8.3593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -9.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -8.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3033   -9.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5932   -8.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 39 55  1  0  0  0  0
 39 56  1  0  0  0  0
 42 57  1  0  0  0  0
 42 58  1  0  0  0  0
 45 59  1  0  0  0  0
 45 60  1  0  0  0  0
 45 61  1  0  0  0  0
 48 62  1  0  0  0  0
 48 63  1  0  0  0  0
 48 64  1  0  0  0  0
 51 65  1  0  0  0  0
 51 66  1  0  0  0  0
 51 67  1  0  0  0  0
 54 68  1  0  0  0  0
 54 69  1  0  0  0  0
 54 70  1  0  0  0  0
 61 71  1  0  0  0  0
 61 72  1  0  0  0  0
 61 73  1  0  0  0  0
 64 74  1  0  0  0  0
 64 75  1  0  0  0  0
 64 76  1  0  0  0  0
 67 77  1  0  0  0  0
 67 78  1  0  0  0  0
 67 79  1  0  0  0  0
 70 80  1  0  0  0  0
 70 81  1  0  0  0  0
 70 82  1  0  0  0  0
 73 83  1  0  0  0  0
 73 84  1  0  0  0  0
 76 85  1  0  0  0  0
 76 86  1  0  0  0  0
 79 87  1  0  0  0  0
 79 88  1  0  0  0  0
 82 89  1  0  0  0  0
 82 90  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <INPUT>
DTXSID20379361

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379361

>  <PREFERRED_NAME>
2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <CASRN>
16059-16-8

>  <INCHIKEY>
TYEUBAWEDRQJFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C30H18F48N3O6P3/c31-7(32)19(55,56)25(67,68)13(43,44)1-82-88(83-2-14(45,46)26(69,70)20(57,58)8(33)34)79-89(84-3-15(47,48)27(71,72)21(59,60)9(35)36,85-4-16(49,50)28(73,74)22(61,62)10(37)38)81-90(80-88,86-5-17(51,52)29(75,76)23(63,64)11(39)40)87-6-18(53,54)30(77,78)24(65,66)12(41)42/h7-12H,1-6H2

>  <MOLECULAR_FORMULA>
C30H18F48N3O6P3

>  <AVERAGE_MASS>
1521.334

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1520.96419813

>  <MOL_FILE>
MOL_FILE

$$$$
2,2,4,4,6-Pentakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-6-[(2,2,7,7-tetrafluoroheptyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine
Actelion Java MolfileCreator 1.0

118118  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.2194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.8006   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.8006   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    2.3772   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.3772   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -2.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.4511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    3.7443   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    3.1778   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    2.4511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    3.7443   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -3.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -3.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -3.0669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -3.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    1.2317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    5.1115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.2317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    5.1115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -4.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -2.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -4.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -4.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -2.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -4.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    1.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    6.4787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    6.4787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -5.5180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -4.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -6.0230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -5.5180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -4.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -6.0230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.8822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -0.1232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    1.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    7.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    5.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    7.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.8822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.1232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    1.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    7.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    7.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -6.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -5.2347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -7.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -6.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467   -5.2347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3802   -7.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    2.9561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5479    1.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    7.1438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    8.6465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    9.2131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.9561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    1.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    7.9198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -7.9444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -8.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -7.9444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473   -6.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808   -8.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218    3.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218    0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1245    1.5273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   10.0137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    8.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   10.5802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    3.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914    1.5273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    9.2870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -9.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -8.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787   -9.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573   -8.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    3.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    0.0985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7011    1.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   11.3685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092    9.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   11.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175    3.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175    0.0985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4201    1.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.3609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7750    3.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7750    0.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2776    1.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   12.7480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   11.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432   13.3146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    3.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    0.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489    1.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   10.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0782    3.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0782    0.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   14.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9198   13.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5633    3.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5633    0.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   10.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   12.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 39 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
 42 58  1  0  0  0  0
 42 59  1  0  0  0  0
 42 60  1  0  0  0  0
 45 61  1  0  0  0  0
 45 62  1  0  0  0  0
 45 63  1  0  0  0  0
 48 64  1  0  0  0  0
 48 65  1  0  0  0  0
 48 66  1  0  0  0  0
 51 67  1  0  0  0  0
 51 68  1  0  0  0  0
 51 69  1  0  0  0  0
 54 70  1  0  0  0  0
 57 71  1  0  0  0  0
 57 72  1  0  0  0  0
 57 73  1  0  0  0  0
 60 74  1  0  0  0  0
 60 75  1  0  0  0  0
 60 76  1  0  0  0  0
 63 77  1  0  0  0  0
 63 78  1  0  0  0  0
 63 79  1  0  0  0  0
 66 80  1  0  0  0  0
 66 81  1  0  0  0  0
 66 82  1  0  0  0  0
 69 83  1  0  0  0  0
 69 84  1  0  0  0  0
 69 85  1  0  0  0  0
 70 86  1  0  0  0  0
 73 87  1  0  0  0  0
 73 88  1  0  0  0  0
 76 89  1  0  0  0  0
 76 90  1  0  0  0  0
 79 91  1  0  0  0  0
 79 92  1  0  0  0  0
 79 93  1  0  0  0  0
 82 94  1  0  0  0  0
 82 95  1  0  0  0  0
 82 96  1  0  0  0  0
 85 97  1  0  0  0  0
 85 98  1  0  0  0  0
 85 99  1  0  0  0  0
 86100  1  0  0  0  0
 93101  1  0  0  0  0
 93102  1  0  0  0  0
 93103  1  0  0  0  0
 96104  1  0  0  0  0
 96105  1  0  0  0  0
 96106  1  0  0  0  0
 99107  1  0  0  0  0
 99108  1  0  0  0  0
 99109  1  0  0  0  0
100110  1  0  0  0  0
103111  1  0  0  0  0
103112  1  0  0  0  0
106113  1  0  0  0  0
106114  1  0  0  0  0
109115  1  0  0  0  0
109116  1  0  0  0  0
110117  1  0  0  0  0
110118  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,2,4,4,6-Pentakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-6-[(2,2,7,7-tetrafluoroheptyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <INPUT>
DTXSID40660107

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40660107

>  <PREFERRED_NAME>
2,2,4,4,6-Pentakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-6-[(2,2,7,7-tetrafluoroheptyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <CASRN>
3830-74-8

>  <INCHIKEY>
NYIFVLKUMGMTPW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,6-Pentakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-6-[(2,2,7,7-tetrafluoroheptyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <SMILES>
FC(F)CCCCC(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C42H26F64N3O6P3/c43-11(44)3-1-2-4-17(55,56)5-110-116(111-6-18(57,58)28(77,78)38(97,98)33(87,88)23(67,68)12(45)46)107-117(112-7-19(59,60)29(79,80)39(99,100)34(89,90)24(69,70)13(47)48,113-8-20(61,62)30(81,82)40(101,102)35(91,92)25(71,72)14(49)50)109-118(108-116,114-9-21(63,64)31(83,84)41(103,104)36(93,94)26(73,74)15(51)52)115-10-22(65,66)32(85,86)42(105,106)37(95,96)27(75,76)16(53)54/h11-16H,1-10H2

>  <MOLECULAR_FORMULA>
C42H26F64N3O6P3

>  <AVERAGE_MASS>
1977.504

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1977.001248995

>  <MOL_FILE>
MOL_FILE

$$$$
2,2-Diazido-2,2-dihydro-4,6-bis(pentadecafluoroheptyl)1,3,5,2-triazaphosphorine
Actelion Java MolfileCreator 1.0

 56 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.7513   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6786   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    1.2118   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.1996   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -2.1085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.0358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    1.1633   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.6901   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.6780   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -2.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -2.7265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    2.4356   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    3.8292   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -3.7564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.4172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.1754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -3.7201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -3.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -4.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.9509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -4.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -4.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -4.0957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -2.7143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -5.3075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -4.8591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408   -2.7143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -5.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -4.8107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7068   -3.5020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042   -6.0951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3005   -5.6104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -3.4656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -6.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -5.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215   -4.3017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7068   -6.8828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7304   -6.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430   -4.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -6.8464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398   -6.2890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -5.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2821   -7.7068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1603   -7.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729   -5.0894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -7.6462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -6.9918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5780   -7.7431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0391   -8.5187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4569   -6.0830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -7.6825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997   -6.0345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   -8.4581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  4   8   1   9   1  13  -1  14  -1
M  END
>  <Molecule Name>
2,2-Diazido-2,2-dihydro-4,6-bis(pentadecafluoroheptyl)1,3,5,2-triazaphosphorine

>  <INPUT>
DTXSID20897095

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897095

>  <PREFERRED_NAME>
2,2-Diazido-2,2-dihydro-4,6-bis(pentadecafluoroheptyl)1,3,5,2-triazaphosphorine

>  <CASRN>
95215-99-9

>  <INCHIKEY>
OXYTULQNNXZBJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3'-[4,6-Bis(pentadecafluoroheptyl)-1,3,5,2lambda~5~-triazaphosphinine-2,2-diyl]bis(triaza-1,2-dien-2-ium-1-ide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NP(N=[N+]=[N-])(N=[N+]=[N-])=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16F30N9P/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-49-2(51-56(50-1,54-52-47)55-53-48)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46

>  <MOLECULAR_FORMULA>
C16F30N9P

>  <AVERAGE_MASS>
919.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
918.953522924

>  <MOL_FILE>
MOL_FILE

$$$$
2,2-Difluoro-3-(nonafluorobutoxy)propanoic acid
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.6614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.8834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.3005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -2.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -0.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.1951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -2.6121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -1.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -3.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -3.2736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1391   -2.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956   -3.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3253   -1.7489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8566   -4.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8522   -3.7444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -5.1570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2087   -2.9260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2-Difluoro-3-(nonafluorobutoxy)propanoic acid

>  <INPUT>
DTXSID90837948

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90837948

>  <PREFERRED_NAME>
2,2-Difluoro-3-(nonafluorobutoxy)propanoic acid

>  <CASRN>
824393-39-7

>  <INCHIKEY>
BZUBYGPFEBCZQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-3-(nonafluorobutoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(F)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O3/c8-3(9,2(19)20)1-21-7(17,18)5(12,13)4(10,11)6(14,15)16/h1H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C7H3F11O3

>  <AVERAGE_MASS>
344.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.99065375

>  <MOL_FILE>
MOL_FILE

$$$$
2,2-Difluoroethyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.8001   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.7140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.2187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.3664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    2.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    0.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    2.7328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -3.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    3.5329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    2.0188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    4.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -4.8747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -3.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    4.8993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    3.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    5.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    6.8320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    6.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    4.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,2-Difluoroethyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID20895713

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895713

>  <PREFERRED_NAME>
2,2-Difluoroethyl nonafluorobutane-1-sulfonate

>  <CASRN>
1036375-28-6

>  <INCHIKEY>
SDJUPHWJHCYGLN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoroethyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F11O3S/c7-2(8)1-20-21(18,19)6(16,17)4(11,12)3(9,10)5(13,14)15/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F11O3S

>  <AVERAGE_MASS>
364.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.962724924

>  <MOL_FILE>
MOL_FILE

$$$$
2,2-bis(Trifluoromethyl)perfluoropropane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -2.4391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -3.7019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.5848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -3.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -4.9401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -3.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -4.9772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -0.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -2.1543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -4.5686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -2.4143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,2-bis(Trifluoromethyl)perfluoropropane

>  <INPUT>
DTXSID70432935

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70432935

>  <PREFERRED_NAME>
2,2-bis(Trifluoromethyl)perfluoropropane

>  <CASRN>
374-51-6

>  <INCHIKEY>
GLSWXDROFHXXOQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2,2-bis(trifluoromethyl)propane

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

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

>  <MOLECULAR_FORMULA>
C5F12

>  <AVERAGE_MASS>
288.036

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetyl Chloride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    0.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.4196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.1409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    1.4919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.6268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.1881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.5797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918   -1.0531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    1.0030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    2.3946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    1.8304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    1.1032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    0.3886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    2.4948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -0.1379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetyl Chloride

>  <INPUT>
DTXSID30379711

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379711

>  <PREFERRED_NAME>
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetyl Chloride

>  <CASRN>
261503-81-5

>  <INCHIKEY>
BKZHJOQMNQCFAE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetyl chloride

>  <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C5ClF9O3/c6-1(16)2(7,8)17-3(9,10)4(11,12)18-5(13,14)15

>  <MOLECULAR_FORMULA>
C5ClF9O3

>  <AVERAGE_MASS>
314.49

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
313.939225

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    2.3467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.3445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.8556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    3.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    3.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    2.4201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    4.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    4.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.4323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    3.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    1.5034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -1.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    1.2223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.7234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    3.7890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403   -1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5780    0.7945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869   -1.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -2.2734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -2.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -0.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.0145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    3.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    5.1457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    4.0213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    4.5835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one

>  <INPUT>
DTXSID30896397

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896397

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one

>  <CASRN>
19547-30-9

>  <INCHIKEY>
ZNTJHWJPYWYUEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one

>  <SMILES>
FC1=C(F)C(=C(F)C(F)=C1C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13F18O/c14-3-1(7(32)9(19,12(26,27)28)13(29,30)31)4(15)6(17)2(5(3)16)8(18,10(20,21)22)11(23,24)25

>  <MOLECULAR_FORMULA>
C13F18O

>  <AVERAGE_MASS>
514.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-1-phenyl-2-(trifluoromethyl)-1-propanone
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.6902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    0.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.9133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -2.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -2.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.0363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -1.2957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778   -3.5238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860    0.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -4.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -4.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -5.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -5.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -6.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-1-phenyl-2-(trifluoromethyl)-1-propanone

>  <INPUT>
DTXSID20465531

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20465531

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-1-phenyl-2-(trifluoromethyl)-1-propanone

>  <CASRN>
56112-35-7

>  <INCHIKEY>
VNEGZSKUFZUCAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-1-phenyl-2-(trifluoromethyl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(C(=O)C1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O/c11-8(9(12,13)14,10(15,16)17)7(18)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F7O

>  <AVERAGE_MASS>
274.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(morpholin-4-yl)propan-1-one
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.4057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.5271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -3.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.6693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -3.1878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.3300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -4.6484   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.6167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.9505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -3.0139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -5.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -5.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -3.6979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -6.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -6.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -4.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -4.9614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -2.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -7.4769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(morpholin-4-yl)propan-1-one

>  <INPUT>
DTXSID50896551

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896551

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(morpholin-4-yl)propan-1-one

>  <CASRN>
176702-73-1

>  <INCHIKEY>
RARVKFBGGANBMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(morpholin-4-yl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)N1CCOCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H8F11NO3/c11-6(8(14,15)16,5(23)22-1-3-24-4-2-22)25-10(20,21)7(12,13)9(17,18)19/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8F11NO3

>  <AVERAGE_MASS>
399.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.032852915

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propan-1-one
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.4057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.5271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -3.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.6693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -3.1878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.3300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -4.6484   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.6167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.9505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -3.0139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -5.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -5.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -3.6979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -6.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -6.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -4.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -4.9614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -2.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -7.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propan-1-one

>  <INPUT>
DTXSID80896549

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896549

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propan-1-one

>  <CASRN>
176702-72-0

>  <INCHIKEY>
HWTUPPZVUGCCDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-1-(piperidin-1-yl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)N1CCCCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H10F11NO2/c12-7(9(15,16)17,6(24)23-4-2-1-3-5-23)25-11(21,22)8(13,14)10(18,19)20/h1-5H2

>  <MOLECULAR_FORMULA>
C11H10F11NO2

>  <AVERAGE_MASS>
397.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.053588359

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-N-(1-phenylethyl)propanamide
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.2475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -2.4951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -3.7426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.6481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -3.1589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -2.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -2.3120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -4.6010   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -3.5595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -0.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -2.9758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -5.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -4.2233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070   -1.5909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -3.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -6.6955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -4.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6298   -4.3149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811   -4.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919   -2.2547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -7.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -7.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -8.8129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -8.8129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -9.4882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-N-(1-phenylethyl)propanamide

>  <INPUT>
DTXSID30896751

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896751

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-N-(1-phenylethyl)propanamide

>  <CASRN>
98873-61-1

>  <INCHIKEY>
JIOOYMLWOFURHL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-N-(1-phenylethyl)propanamide

>  <SMILES>
CC(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C14H10F11NO2/c1-7(8-5-3-2-4-6-8)26-9(27)10(15,12(18,19)20)28-14(24,25)11(16,17)13(21,22)23/h2-7H,1H3,(H,26,27)

>  <MOLECULAR_FORMULA>
C14H10F11NO2

>  <AVERAGE_MASS>
433.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
433.053588359

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanenitrile
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.1187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.6725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    4.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    3.4429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.9743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    4.9838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    1.2760   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    5.0560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    5.0560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    6.5247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    6.5969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    6.5969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    8.0655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    9.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    8.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    8.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  3  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanenitrile

>  <INPUT>
DTXSID70896497

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896497

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanenitrile

>  <CASRN>
60308-66-9

>  <INCHIKEY>
JCSALILNGARMET-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanenitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C#N)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F11NO/c7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15

>  <MOLECULAR_FORMULA>
C6F11NO

>  <AVERAGE_MASS>
311.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.980423417

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoyl chloride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    1.6617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.1533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -2.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.8601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.3472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.2986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.4464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -1.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -4.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -3.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -3.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -4.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -3.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -3.0754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -4.5883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -1.5625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoyl chloride

>  <INPUT>
DTXSID10382167

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10382167

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoyl chloride

>  <CASRN>
72848-57-8

>  <INCHIKEY>
KLAVPNKIYBZAOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(Cl)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6ClF11O2/c7-1(19)2(8,4(11,12)13)20-6(17,18)3(9,10)5(14,15)16

>  <MOLECULAR_FORMULA>
C6ClF11O2

>  <AVERAGE_MASS>
348.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.9411167

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl 2-fluoroprop-2-enoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.2288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -2.4577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -2.3832   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -3.6865   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -4.9154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -6.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -7.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -5.3374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -6.8642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -6.0449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -7.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -5.4864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -8.0930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -4.6671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -7.2738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -6.7649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -5.3871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -7.9937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -7.4848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -8.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -6.1070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -8.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl 2-fluoroprop-2-enoate

>  <INPUT>
DTXSID40702839

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40702839

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl 2-fluoroprop-2-enoate

>  <CASRN>
96250-49-6

>  <INCHIKEY>
BQXQIBUMNFGIII-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl 2-fluoroprop-2-enoate

>  <SMILES>
FC(=C)C(=O)OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F12O3/c1-3(10)4(22)23-2-5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F12O3

>  <AVERAGE_MASS>
388.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.996881945

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(nonafluorobutoxy)propanoic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -0.6729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -1.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.7164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -2.0297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.6049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -1.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -3.2887   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -3.8640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -2.4856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -0.4233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -1.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    0.3799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273   -0.8792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134    1.1831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725    1.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -0.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(nonafluorobutoxy)propanoic acid

>  <INPUT>
DTXSID70631188

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70631188

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(nonafluorobutoxy)propanoic acid

>  <CASRN>
137780-68-8

>  <INCHIKEY>
FVFNWXWHNHZNFS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(nonafluorobutoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7HF13O3/c8-2(1(21)22,5(13,14)15)23-7(19,20)4(11,12)3(9,10)6(16,17)18/h(H,21,22)

>  <MOLECULAR_FORMULA>
C7HF13O3

>  <AVERAGE_MASS>
380.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.971810011

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(perfluoroethoxy)propanoyl fluoride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.3771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    2.7542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    1.5260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    3.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.2978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    4.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    3.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.4218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    1.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -0.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -2.1587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.6501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -0.1241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(perfluoroethoxy)propanoyl fluoride

>  <INPUT>
DTXSID50862736

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50862736

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(perfluoroethoxy)propanoyl fluoride

>  <CASRN>
1682-78-6

>  <INCHIKEY>
UVHZTXUBKSUXED-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(pentafluoroethoxy)propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5F10O2/c6-1(16)2(7,3(8,9)10)17-5(14,15)4(11,12)13

>  <MOLECULAR_FORMULA>
C5F10O2

>  <AVERAGE_MASS>
282.037

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.97386087

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(perfluoropentoxy)propan-1-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    0.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -0.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.6022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    2.9878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    2.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    3.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.1475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    4.5900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.9486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    4.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    2.7497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    5.3911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    4.8065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    4.1353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    2.8796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460    3.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615    5.5210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018    2.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    4.8390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450    2.1976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    6.9066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(perfluoropentoxy)propan-1-ol

>  <INPUT>
DTXSID30382169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382169

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(perfluoropentoxy)propan-1-ol

>  <CASRN>
78693-85-3

>  <INCHIKEY>
XKYXNXAJMRFZSX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H3F15O2/c9-2(1-24,6(16,17)18)25-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h24H,1H2

>  <MOLECULAR_FORMULA>
C8H3F15O2

>  <AVERAGE_MASS>
416.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.989351782

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanamide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.4101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.1227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.5679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.8804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.2192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    2.2915   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    3.5579   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937   -0.5186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -1.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389    1.5196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanamide

>  <INPUT>
DTXSID20896482

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896482

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanamide

>  <CASRN>
67710-48-9

>  <INCHIKEY>
RODHNODFUBONAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanamide

>  <SMILES>
NC(=O)C(F)(OC(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4H2F7NO2/c5-2(1(12)13,3(6,7)8)14-4(9,10)11/h(H2,12,13)

>  <MOLECULAR_FORMULA>
C4H2F7NO2

>  <AVERAGE_MASS>
229.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.997375449

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propionyl fluoride
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -2.4833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -1.1664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.6212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -1.0911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.4390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -2.3328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    2.0443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -3.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -3.0602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -1.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propionyl fluoride

>  <INPUT>
DTXSID80863059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80863059

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propionyl fluoride

>  <CASRN>
2927-83-5

>  <INCHIKEY>
GAKSVIQMUADMSK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4F8O2/c5-1(13)2(6,3(7,8)9)14-4(10,11)12

>  <MOLECULAR_FORMULA>
C4F8O2

>  <AVERAGE_MASS>
232.029

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
231.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propan-1-amine
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    1.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    3.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    3.1709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    4.6474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    3.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    6.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    4.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    4.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    1.9727   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propan-1-amine

>  <INPUT>
DTXSID10896294

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896294

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propan-1-amine

>  <CASRN>
182243-54-5

>  <INCHIKEY>
WRAHZJQESWMXQC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propan-1-amine

>  <SMILES>
NCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H4F7N/c5-2(1-12,3(6,7)8)4(9,10)11/h1,12H2

>  <MOLECULAR_FORMULA>
C4H4F7N

>  <AVERAGE_MASS>
199.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
199.023196274

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanamide
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.6161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.6161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    3.1598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    3.1598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    4.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    4.4985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.9658   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    6.1748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    4.7035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    4.7035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanamide

>  <INPUT>
DTXSID00896309

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896309

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanamide

>  <CASRN>
662-20-4

>  <INCHIKEY>
DEYAKVNIRRRJGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanamide

>  <SMILES>
NC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F7NO/c5-2(1(12)13,3(6,7)8)4(9,10)11/h(H2,12,13)

>  <MOLECULAR_FORMULA>
C4H2F7NO

>  <AVERAGE_MASS>
213.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.002460829

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.6577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.7002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.8883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.5461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    0.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.9838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.4003   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.6259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -3.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile

>  <INPUT>
DTXSID90505110

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90505110

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile

>  <CASRN>
42532-60-5

>  <INCHIKEY>
AASDJASZOZGYMM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile

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

>  <INCHI_STRING>
InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11

>  <MOLECULAR_FORMULA>
C4F7N

>  <AVERAGE_MASS>
195.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
194.991896145

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-propanoyl fluoride
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.7639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    2.2918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.1479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    1.4909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.4682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -1.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.4312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -2.0207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -2.5998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    1.4539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    1.6757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -1.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -2.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -1.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.5421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    1.3553   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    2.5505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    1.6634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    3.5855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-propanoyl fluoride

>  <INPUT>
DTXSID90886254

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90886254

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-propanoyl fluoride

>  <CASRN>
58194-00-6

>  <INCHIKEY>
WTOHYTBQHVZYMH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7F14O3/c8-1(22)2(9,4(12,13)14)23-5(15,16)3(10,11)6(17,18)24-7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O3

>  <AVERAGE_MASS>
398.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.962388142

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(morpholin-4-yl)propan-1-one
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.2417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -0.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.9691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -2.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -3.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.6681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -3.1983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -2.3956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -2.3830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -4.6532   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.0034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -3.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -5.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -5.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -4.3521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -3.8379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -1.7183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -6.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -6.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -5.2928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -0.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -2.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548   -0.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -7.5630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -5.2176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -5.2176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -6.7477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -6.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -6.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -8.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -9.6575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -8.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   -8.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(morpholin-4-yl)propan-1-one

>  <INPUT>
DTXSID10896557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896557

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(morpholin-4-yl)propan-1-one

>  <CASRN>
176702-76-4

>  <INCHIKEY>
SDCKSDMRHLPCBU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(morpholin-4-yl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)N1CCOCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H8F17NO4/c14-6(9(18,19)20,5(32)31-1-3-33-4-2-31)34-13(29,30)8(17,11(24,25)26)35-12(27,28)7(15,16)10(21,22)23/h1-4H2

>  <MOLECULAR_FORMULA>
C13H8F17NO4

>  <AVERAGE_MASS>
565.183

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
565.018186513

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(pentafluorophenyl)propan-1-one
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.7971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.3914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    3.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    3.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -1.3701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    4.7953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    2.4786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.1619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.2882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    4.8825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    2.5658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    1.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.8434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    3.9483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    0.3986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    5.3309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    3.2259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    4.7579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.4733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    0.4733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -1.0462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -0.9715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -2.4911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -0.9715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -3.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.8968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -2.4163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    0.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -3.9234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -1.8185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394   -4.4341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -5.1565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725   -3.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -5.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842   -6.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -6.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -4.8576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(pentafluorophenyl)propan-1-one

>  <INPUT>
DTXSID30896554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896554

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(pentafluorophenyl)propan-1-one

>  <CASRN>
70627-97-3

>  <INCHIKEY>
UEECKBUYHXWTDF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(pentafluorophenyl)propan-1-one

>  <SMILES>
FC1=C(F)C(F)=C(C(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1/C15F22O3/c16-2-1(3(17)5(19)6(20)4(2)18)7(38)8(21,11(25,26)27)39-15(36,37)10(24,13(31,32)33)40-14(34,35)9(22,23)12(28,29)30

>  <MOLECULAR_FORMULA>
C15F22O3

>  <AVERAGE_MASS>
646.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
645.949613446

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(piperidin-1-yl)propan-1-one
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.2417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -0.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.9691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -2.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -3.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.6681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -3.1983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -2.3956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -2.3830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -4.6532   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.0034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -3.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -5.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -5.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -4.3521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -3.8379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -1.7183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -6.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -6.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -5.2928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -0.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -2.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548   -0.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -7.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -5.2176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -5.2176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -6.7477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -6.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -6.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -8.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -9.6575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -8.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   -8.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(piperidin-1-yl)propan-1-one

>  <INPUT>
DTXSID50896556

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896556

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(piperidin-1-yl)propan-1-one

>  <CASRN>
176702-75-3

>  <INCHIKEY>
NAAVGJAQOMZPSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(piperidin-1-yl)propan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)N1CCCCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H10F17NO3/c15-7(10(19,20)21,6(33)32-4-2-1-3-5-32)34-14(30,31)9(18,12(25,26)27)35-13(28,29)8(16,17)11(22,23)24/h1-5H2

>  <MOLECULAR_FORMULA>
C14H10F17NO3

>  <AVERAGE_MASS>
563.211

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
563.038921957

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(2-hydroxyethyl)propanamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.2178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -1.2584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9602   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    2.3353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.8712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -3.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505    2.2143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    3.6905   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818    4.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -4.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    5.2394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7683    5.5903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971    5.7839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3249    3.5574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -5.4572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    6.7882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    8.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    9.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(2-hydroxyethyl)propanamide

>  <INPUT>
DTXSID40896545

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896545

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(2-hydroxyethyl)propanamide

>  <CASRN>
137506-19-5

>  <INCHIKEY>
LENQWYBQXKARDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(2-hydroxyethyl)propanamide

>  <SMILES>
OCCNC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H6F17NO4/c12-4(7(16,17)18,3(31)29-1-2-30)32-11(27,28)6(15,9(22,23)24)33-10(25,26)5(13,14)8(19,20)21/h30H,1-2H2,(H,29,31)

>  <MOLECULAR_FORMULA>
C11H6F17NO4

>  <AVERAGE_MASS>
539.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.002536448

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-phenylpropanamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.6799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.7552   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.5701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.0310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -2.0310   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    1.3289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    3.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -3.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    4.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    4.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    2.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    5.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    4.1121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    5.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    2.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -6.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    3.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    2.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599    2.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    0.9152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    3.9742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-phenylpropanamide

>  <INPUT>
DTXSID90896555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896555

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-phenylpropanamide

>  <CASRN>
178167-74-3

>  <INCHIKEY>
ZNSJFNNRKLUACB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-phenylpropanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)NC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H6F17NO3/c16-8(11(20,21)22,7(34)33-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H6F17NO3

>  <AVERAGE_MASS>
571.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
571.007621828

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.6143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.6866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.2168   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.2529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    1.5541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.9516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -1.9516   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.3371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463    0.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.8913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5294    2.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    3.6743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    4.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    5.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462    5.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8909    5.7585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    3.5418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    5.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    5.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441    6.7584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    6.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    6.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    8.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    9.8424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    8.3727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    8.3727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <INPUT>
DTXSID80896524

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896524

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <CASRN>
60308-67-0

>  <INCHIKEY>
LEBNQGASTHOFJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <SMILES>
NC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H2F17NO3/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H2,27,28)

>  <MOLECULAR_FORMULA>
C9H2F17NO3

>  <AVERAGE_MASS>
495.092

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
494.976321699

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -4.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -4.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -4.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -5.7675   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -6.4761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -7.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -5.0963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -7.7066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -3.7166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -3.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -5.8048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -6.8987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -8.4151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -8.9372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -8.8626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -7.2716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -8.7880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063  -10.3045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -8.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482  -10.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -7.1970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735  -11.0255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480  -12.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825  -13.1759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278  -13.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024  -14.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl prop-2-enoate

>  <INPUT>
DTXSID20896523

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896523

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl prop-2-enoate

>  <CASRN>
17559-01-2

>  <INCHIKEY>
DQIUCVXYBXGOCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(COC(=O)C=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H5F17O4/c1-2-4(30)31-3-5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C12H5F17O4

>  <AVERAGE_MASS>
536.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
535.991637412

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-{1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propoxy}propanenitrile
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -2.1826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.0878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.6397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.1756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.5680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -1.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    0.9910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    2.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -0.2509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    3.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    0.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928    2.6216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    1.9067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193    0.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622    3.2990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    1.1791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    4.6914   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4183    0.4641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    2.5715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -0.0627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  3  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-{1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propoxy}propanenitrile

>  <INPUT>
DTXSID20657656

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20657656

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propoxy}propanenitrile

>  <CASRN>
124709-43-9

>  <INCHIKEY>
ZTNPVZNUIUCIEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propoxy}propanenitrile

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(C#N)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F13NO2/c9-2(10)3(11)23-7(18,19)5(13,14)8(20,21)24-4(12,1-22)6(15,16)17

>  <MOLECULAR_FORMULA>
C8F13NO2

>  <AVERAGE_MASS>
389.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.972144363

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.7915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.4328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    1.5953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.9680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    0.3710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    3.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    1.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.2030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    4.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    4.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    6.3689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    4.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    7.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    7.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    6.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    6.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    3.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    4.9344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    3.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    2.4857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338    4.5139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8581    5.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299    5.8866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511    3.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    3.2277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    2.2879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    1.7685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    0.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    1.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   -0.1731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864   -0.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -1.3975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    1.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.6060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol

>  <INPUT>
DTXSID40896500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896500

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol

>  <CASRN>
14620-81-6

>  <INCHIKEY>
IVWMVBZXKIOILW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H3F23O4/c13-2(1-36,6(18,19)20)37-11(32,33)4(16,8(24,25)26)39-12(34,35)5(17,9(27,28)29)38-10(30,31)3(14,15)7(21,22)23/h36H,1H2

>  <MOLECULAR_FORMULA>
C12H3F23O4

>  <AVERAGE_MASS>
648.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
647.966406326

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanamide
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    0.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.4128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    2.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.5782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    2.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    2.9258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    4.2733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    0.4492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.8255   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    4.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    3.5813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    5.0624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    3.8605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    6.4100   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    5.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    6.4828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.6406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    7.1991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    4.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    8.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    5.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    6.5556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    6.6285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    5.1474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    8.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    4.4433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    9.6635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    9.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141    8.1824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968    5.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    3.2414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2553    3.7513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0444    5.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511    2.5494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028    3.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    2.3430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3919    4.3947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8987    1.8453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanamide

>  <INPUT>
DTXSID30896534

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896534

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanamide

>  <CASRN>
51445-02-4

>  <INCHIKEY>
YLJKMIXDTZLFEB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanamide

>  <SMILES>
NC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H2F23NO4/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H2,36,37)

>  <MOLECULAR_FORMULA>
C12H2F23NO4

>  <AVERAGE_MASS>
661.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
660.961655297

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,3-Tetrafluoro-N-(pentafluorophenyl)-2-(trifluoromethyl)propanamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    2.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    2.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    1.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    3.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    3.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    4.6875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    4.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    4.6875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    6.2459   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    7.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    6.3433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    8.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   10.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    8.6688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    8.6688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    8.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   10.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    7.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    8.7419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    7.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   10.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,3-Tetrafluoro-N-(pentafluorophenyl)-2-(trifluoromethyl)propanamide

>  <INPUT>
DTXSID50896410

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896410

>  <PREFERRED_NAME>
2,3,3,3-Tetrafluoro-N-(pentafluorophenyl)-2-(trifluoromethyl)propanamide

>  <CASRN>
105923-37-3

>  <INCHIKEY>
GIYRQQVGUJGTBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-N-(pentafluorophenyl)-2-(trifluoromethyl)propanamide

>  <SMILES>
FC1=C(F)C(F)=C(NC(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C10HF12NO/c11-1-2(12)4(14)6(5(15)3(1)13)23-7(24)8(16,9(17,18)19)10(20,21)22/h(H,23,24)

>  <MOLECULAR_FORMULA>
C10HF12NO

>  <AVERAGE_MASS>
379.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.986651612

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,3,4,4,5,5-Heptafluoro-1-pentene
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -1.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.4450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.7964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    2.2869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.8217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    2.1618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    3.6636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    4.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.5751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    4.2667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,3,4,4,5,5-Heptafluoro-1-pentene

>  <INPUT>
DTXSID1074595

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1074595

>  <PREFERRED_NAME>
2,3,3,4,4,5,5-Heptafluoro-1-pentene

>  <CASRN>
1547-26-8

>  <INCHIKEY>
ZHKVUSSHABANQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,5-Heptafluoropent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H3F7/c1-2(6)4(9,10)5(11,12)3(7)8/h3H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7

>  <AVERAGE_MASS>
196.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
196.012297238

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,4,4,4-Pentafluoro-3-(trifluoromethyl)butanoic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.8596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -2.5789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.0704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -2.7726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    1.3076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626    0.0484   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    2.3004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,4,4,4-Pentafluoro-3-(trifluoromethyl)butanoic acid

>  <INPUT>
DTXSID00846723

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00846723

>  <PREFERRED_NAME>
2,3,4,4,4-Pentafluoro-3-(trifluoromethyl)butanoic acid

>  <CASRN>
917951-62-3

>  <INCHIKEY>
JLRPXCDIADORQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,4,4-Pentafluoro-3-(trifluoromethyl)butanoic acid

>  <SMILES>
OC(=O)C(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F8O2/c6-1(2(14)15)3(7,4(8,9)10)5(11,12)13/h1H,(H,14,15)

>  <MOLECULAR_FORMULA>
C5H2F8O2

>  <AVERAGE_MASS>
246.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
245.992704608

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,4,5,6-Pentafluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.7155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -2.1465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.6292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -2.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    0.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.0602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -4.2931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -2.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207   -1.9738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -4.2067   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -4.9222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688   -6.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641   -4.1204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4381   -7.0688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7334   -4.8359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5121   -8.4998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8074   -6.2669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2908   -9.2153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8815   -9.2153   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9555  -10.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342  -11.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248  -11.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082  -12.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129  -10.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3988  -12.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6942  -10.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1775  -13.4960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516  -14.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3256  -16.3581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205  -14.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8306  -14.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895  -14.7790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8946  -13.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8946  -16.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4097  -14.7790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9046  -13.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9046  -16.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
  8 10  1  0  0  0  0
 19 21  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,4,5,6-Pentafluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID20896462

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896462

>  <PREFERRED_NAME>
2,3,4,5,6-Pentafluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-96-9

>  <INCHIKEY>
BQHJNOSKESPACB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,6-Pentafluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=C(F)C(F)=C(F)C(F)=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H14F12N2O2/c1-9-6-12(23(31,24(32,33)34)25(35,36)37)7-10(2)20(9)39-21(40)11-4-3-5-13(8-11)38-22(41)14-15(26)17(28)19(30)18(29)16(14)27/h3-8H,1-2H3,(H,38,41)(H,39,40)

>  <MOLECULAR_FORMULA>
C25H14F12N2O2

>  <AVERAGE_MASS>
602.38

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
602.086365655

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,4,5,7,7,8-Heptafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -2.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -2.8300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -2.8300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.6734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -0.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -4.2573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -2.0302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -0.5291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -1.9564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -0.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    1.0459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719   -2.2517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -3.3345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149   -2.8915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   -4.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -3.6298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -6.0907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1578   -4.2696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -5.0079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -4.3558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -4.9341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -2.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,4,5,7,7,8-Heptafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene

>  <INPUT>
DTXSID80896387

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896387

>  <PREFERRED_NAME>
2,3,4,5,7,7,8-Heptafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene

>  <CASRN>
103634-36-2

>  <INCHIKEY>
QTYGPRCHPTTYIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,7,7,8-Heptafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene

>  <SMILES>
FC1=C2C(=C(F)C(F)=C1F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C2(F)F

>  <INCHI_STRING>
InChI=1/C11F14/c12-3-1-2(4(13)6(15)5(3)14)8(17,18)7(1,16)9(19,10(20,21)22)11(23,24)25

>  <MOLECULAR_FORMULA>
C11F14

>  <AVERAGE_MASS>
398.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,4,5,8-Pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-trien-7-one
Actelion Java MolfileCreator 1.0

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.7652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    2.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.0729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    3.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -1.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    0.8609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    4.6033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    2.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    0.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    2.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001   -0.0120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555    3.9935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1142    2.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    1.1478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    4.0653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6447    2.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    5.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    4.9740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    4.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1751    2.6783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534    3.8500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    1.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 10  1  6  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,4,5,8-Pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-trien-7-one

>  <INPUT>
DTXSID20896402

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896402

>  <PREFERRED_NAME>
2,3,4,5,8-Pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-trien-7-one

>  <CASRN>
1419865-30-7

>  <INCHIKEY>
LERGYWUZPMSASV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,8-Pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-trien-7-one

>  <SMILES>
FC1=C2C(=O)C(F)(C2=C(F)C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11F12O/c12-3-1-2(4(13)6(15)5(3)14)8(16,7(1)24)9(17,10(18,19)20)11(21,22)23

>  <MOLECULAR_FORMULA>
C11F12O

>  <AVERAGE_MASS>
376.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
375.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.7772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    2.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.3358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    0.8622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    3.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    3.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.4166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    0.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    4.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    2.4166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    4.6753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    3.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    1.5058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -0.5465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -1.0444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877   -1.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291    0.8015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476   -1.7487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -2.2466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040   -2.3195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -0.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID50896379

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896379

>  <PREFERRED_NAME>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
20017-56-5

>  <INCHIKEY>
LZSQJYLYIHNMKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
OC(=O)C1=C(F)C(F)=C(C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF11O2/c11-3-1(7(22)23)4(12)6(14)2(5(3)13)8(15,9(16,17)18)10(19,20)21/h(H,22,23)

>  <MOLECULAR_FORMULA>
C10HF11O2

>  <AVERAGE_MASS>
362.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.980089065

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.3244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    0.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    3.1348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    3.1348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    2.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    3.9246   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    4.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    3.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    1.5188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -0.5346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -1.0328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921   -1.2393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    0.8141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509   -1.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -2.2357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -2.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  3  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <INPUT>
DTXSID90896373

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896373

>  <PREFERRED_NAME>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <CASRN>
20017-54-3

>  <INCHIKEY>
LQGVLRSSQVWQGC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,5,6-Tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <SMILES>
FC1=C(F)C(=C(F)C(F)=C1C#N)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F11N/c11-4-2(1-22)5(12)7(14)3(6(4)13)8(15,9(16,17)18)10(19,20)21

>  <MOLECULAR_FORMULA>
C10F11N

>  <AVERAGE_MASS>
343.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.985508797

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,5-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methoxypyridine
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.3613   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    2.3613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    3.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    4.7226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.7226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    4.7226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    4.0130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    6.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    6.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    3.5114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    5.5179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    2.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    4.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    6.3131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    4.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    6.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,5-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methoxypyridine

>  <INPUT>
DTXSID80896403

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896403

>  <PREFERRED_NAME>
2,3,5-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methoxypyridine

>  <CASRN>
20017-48-5

>  <INCHIKEY>
RRBUNXWAKOHOQD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,5-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methoxypyridine

>  <SMILES>
COC1=NC(F)=C(F)C(=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F10NO/c1-21-6-4(11)2(3(10)5(12)20-6)7(13,8(14,15)16)9(17,18)19/h1H3

>  <MOLECULAR_FORMULA>
C9H3F10NO

>  <AVERAGE_MASS>
331.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.005495351

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,5-Trifluorotetrahydro-4-(pentafluoroethyl)-2,3,4,5-tetrakis(trifluoromethyl)furan
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.5486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.6218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    2.0359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    2.1091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.3038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.9625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    1.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -2.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -0.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    3.3770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.7068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    4.2304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    1.2313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    3.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    3.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    0.3657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    5.4982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    5.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    4.4132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    4.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    5.2910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    5.7664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    7.1684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    6.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    5.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,5-Trifluorotetrahydro-4-(pentafluoroethyl)-2,3,4,5-tetrakis(trifluoromethyl)furan

>  <INPUT>
DTXSID20880942

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880942

>  <PREFERRED_NAME>
2,3,5-Trifluorotetrahydro-4-(pentafluoroethyl)-2,3,4,5-tetrakis(trifluoromethyl)furan

>  <CASRN>
69661-30-9

>  <INCHIKEY>
ROKBKBIVJKPRAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,5-Trifluoro-4-(pentafluoroethyl)-2,3,4,5-tetrakis(trifluoromethyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C1(C(F)(F)F)C(F)(OC(F)(C(F)(F)F)C1(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10F20O/c11-2(7(19,20)21)1(6(16,17)18,3(12,13)8(22,23)24)4(14,9(25,26)27)31-5(2,15)10(28,29)30

>  <MOLECULAR_FORMULA>
C10F20O

>  <AVERAGE_MASS>
516.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
515.96297788

>  <MOL_FILE>
MOL_FILE

$$$$
2,3,6-Trifluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    3.9508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    1.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.6615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    3.9508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    4.7508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.4492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.2338   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    0.3200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -2.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785   -0.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -4.0492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -1.8215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415   -4.7631   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -4.7631   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -6.1908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -6.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5661   -6.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -8.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -6.1046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6400   -8.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9323   -6.1046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215   -9.0338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954  -10.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692  -11.8892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677  -10.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708  -10.3877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400  -10.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -8.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415  -11.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6461  -10.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446   -8.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446  -11.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,3,6-Trifluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID90896459

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896459

>  <PREFERRED_NAME>
2,3,6-Trifluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-95-8

>  <INCHIKEY>
SBOIVFWHPYGVNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,6-Trifluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=C(F)C=CC(F)=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16F10N2O2/c1-11-8-14(23(29,24(30,31)32)25(33,34)35)9-12(2)20(11)37-21(38)13-4-3-5-15(10-13)36-22(39)18-16(26)6-7-17(27)19(18)28/h3-10H,1-2H3,(H,36,39)(H,37,38)

>  <MOLECULAR_FORMULA>
C25H16F10N2O2

>  <AVERAGE_MASS>
566.399

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
566.105209393

>  <MOL_FILE>
MOL_FILE

$$$$
2,3-Dichlorooctafluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.1479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.3559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    1.6518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.7858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -1.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.7257   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    1.7257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    3.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.8074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    3.3036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    3.3036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
2,3-Dichlorooctafluorobutane

>  <INPUT>
DTXSID90870512

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90870512

>  <PREFERRED_NAME>
2,3-Dichlorooctafluorobutane

>  <CASRN>
355-20-4

>  <INCHIKEY>
LXANZHXWGZWFAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3-Dichloro-1,1,1,2,3,4,4,4-octafluorobutane

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

>  <INCHI_STRING>
InChI=1/C4Cl2F8/c5-1(7,3(9,10)11)2(6,8)4(12,13)14

>  <MOLECULAR_FORMULA>
C4Cl2F8

>  <AVERAGE_MASS>
270.93

>  <NUMBER_OF_PUBMED_ARTICLES>
6

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.9249307

>  <MOL_FILE>
MOL_FILE

$$$$
2,3-Dihydro-2-(4-methylphenyl)-3-phenyl-4(1H)-quinazolinone
Actelion Java MolfileCreator 1.0

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.3648   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.6664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    3.9332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    3.9332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.6296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.2451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    4.7174   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    4.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    4.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    2.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.7522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    4.0190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    6.2857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    4.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.3431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    4.8154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    7.0822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    6.3838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    7.1680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
  7 11  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
2,3-Dihydro-2-(4-methylphenyl)-3-phenyl-4(1H)-quinazolinone

>  <INPUT>
DTXSID30904002

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30904002

>  <PREFERRED_NAME>
2,3-Dihydro-2-(4-methylphenyl)-3-phenyl-4(1H)-quinazolinone

>  <CASRN>
351505-16-3

>  <INCHIKEY>
DOJJWBNXBPCRIU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(4-Methylphenyl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one

>  <SMILES>
CC1=CC=C(C=C1)C1NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C21H18N2O/c1-15-11-13-16(14-12-15)20-22-19-10-6-5-9-18(19)21(24)23(20)17-7-3-2-4-8-17/h2-14,20,22H,1H3

>  <MOLECULAR_FORMULA>
C21H18N2O

>  <AVERAGE_MASS>
314.388

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.141913208

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oic acid
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    1.6301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    0.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.2190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    1.7031   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    2.4938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -1.9707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.9707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    3.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    1.0948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    3.2845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2380    4.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    4.6347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784    2.0802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    5.9850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691    0.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0287    2.8709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    6.2161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    5.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    6.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    5.5714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    8.1260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    7.5664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1285    8.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    8.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    8.9167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    6.3621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    9.7561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    6.7879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6856    8.2720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427    8.3450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7586    6.8609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7586    9.8291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088    6.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8315   11.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6394   10.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3156    9.9020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8995    7.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155    4.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4591    5.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2498    6.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7657    4.2698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094    4.7807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1597    4.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6001    6.1310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1160    3.5764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oic acid

>  <INPUT>
DTXSID60896527

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896527

>  <PREFERRED_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oic acid

>  <CASRN>
65150-95-0

>  <INCHIKEY>
IJDRCJGYWUCJTR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15HF29O6/c16-2(1(45)46,7(22,23)24)47-13(39,40)4(19,9(28,29)30)49-15(43,44)6(21,11(34,35)36)50-14(41,42)5(20,10(31,32)33)48-12(37,38)3(17,18)8(25,26)27/h(H,45,46)

>  <MOLECULAR_FORMULA>
C15HF29O6

>  <AVERAGE_MASS>
828.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
827.931004479

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.3686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    2.1701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.7373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.0345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    3.5387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    4.1059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    4.9074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    5.4745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    7.0528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    8.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    7.8542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    7.1268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    8.6557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    6.6336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    9.4325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    5.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    7.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    8.7050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266    9.5065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    8.2858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   10.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   10.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   12.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   10.1723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   12.3547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   11.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    9.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   11.1094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   10.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872    9.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914   11.7752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2093    9.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   13.1438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228   12.5767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   12.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409   10.3079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4078    8.4831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    9.0009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    7.5707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.6446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820    6.1404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7863    7.6446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2080    4.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    6.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4891    9.0133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol

>  <INPUT>
DTXSID40591422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40591422

>  <PREFERRED_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol

>  <CASRN>
141977-66-4

>  <INCHIKEY>
XWMIXYNBVNTPFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H3F29O5/c16-2(1-45,7(22,23)24)46-13(39,40)4(19,9(28,29)30)48-15(43,44)6(21,11(34,35)36)49-14(41,42)5(20,10(31,32)33)47-12(37,38)3(17,18)8(25,26)27/h45H,1H2

>  <MOLECULAR_FORMULA>
C15H3F29O5

>  <AVERAGE_MASS>
814.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
813.951739924

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    0.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.1729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    2.7408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    2.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.5432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    4.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    3.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    4.9136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    5.4815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    7.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    8.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.8642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    8.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    6.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    9.4445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    5.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    7.2099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    8.7161   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.5186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    8.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   10.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   10.3211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   12.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   10.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   12.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   11.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    9.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   11.1112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124   10.4075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099    9.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161   11.7779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    9.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322   13.1482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   12.5803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1235   11.5803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6791    8.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   10.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655    8.2840   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729    8.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   10.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3705    7.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5803    8.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680    5.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8149    7.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5927    6.5186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421    8.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2347   10.5309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9878    9.3210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4445   10.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631   11.4075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9013   12.2840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779   10.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3581   13.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2347   11.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4198   12.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754    8.9383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol

>  <INPUT>
DTXSID20660160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20660160

>  <PREFERRED_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol

>  <CASRN>
27617-34-1

>  <INCHIKEY>
AUFAGMAKCNOJNR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H3F35O6/c19-2(1-54,8(26,27)28)55-15(46,47)4(22,10(32,33)34)57-17(50,51)6(24,12(38,39)40)59-18(52,53)7(25,13(41,42)43)58-16(48,49)5(23,11(35,36)37)56-14(44,45)3(20,21)9(29,30)31/h54H,1H2

>  <MOLECULAR_FORMULA>
C18H3F35O6

>  <AVERAGE_MASS>
980.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
979.937073522

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol
Actelion Java MolfileCreator 1.0

 69 68  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.7920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    2.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.4331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.5964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    0.3712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.4007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    3.7744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    3.2051   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    2.4874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    1.7820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    3.8610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    0.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    0.5569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    4.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    3.1556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966    5.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    5.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224    3.8734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224    6.8929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    2.4379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    2.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    3.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384    6.9671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    6.9671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    8.4769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    9.2812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   10.0856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910    8.0561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   10.6549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    6.8310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559    6.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161    8.8605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    9.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940   11.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769   12.0285   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   13.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124   14.7757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197   12.6844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   14.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449   11.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   11.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   14.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474   15.0109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   15.5801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   12.9814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   13.0556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   13.1299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   14.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   11.6201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   16.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   15.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   14.7139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   11.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   11.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   10.1846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    9.4669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   10.8405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    8.2417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    8.7491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    7.0166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    9.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    7.5240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    9.5535   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

>  <INPUT>
DTXSID60896522

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896522

>  <PREFERRED_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

>  <CASRN>
167631-99-4

>  <INCHIKEY>
SAETUWCYSIJUEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21H3F41O7/c22-2(1-63,9(30,31)32)64-17(53,54)4(25,11(36,37)38)66-19(57,58)6(27,13(42,43)44)68-21(61,62)8(29,15(48,49)50)69-20(59,60)7(28,14(45,46)47)67-18(55,56)5(26,12(39,40)41)65-16(51,52)3(23,24)10(33,34)35/h63H,1H2

>  <MOLECULAR_FORMULA>
C21H3F41O7

>  <AVERAGE_MASS>
1146.183

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1145.92240712

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -1.3563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.6522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    1.7262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.2823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    0.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -1.9851   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.9851   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    1.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -1.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130    0.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -3.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -3.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -4.1182   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -4.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -4.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -4.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389   -5.3389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431   -2.7496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -4.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.7496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -5.3389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -6.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -4.5374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075   -6.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -1.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.9481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118   -3.4647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -1.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -3.4647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -1.9481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -6.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.5374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -6.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <INPUT>
DTXSID30896377

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896377

>  <PREFERRED_NAME>
2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <CASRN>
10271-37-1

>  <INCHIKEY>
BNDKPTBGFYPKND-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(C1=NC(=NC(=N1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-34-2(5(14,9(22,23)24)10(25,26)27)36-3(35-1)6(15,11(28,29)30)12(31,32)33

>  <MOLECULAR_FORMULA>
C12F21N3

>  <AVERAGE_MASS>
585.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.975688435

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.8062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.1829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.4217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.6000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    0.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    2.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    3.7828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    1.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    3.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    2.4929   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.7875   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    3.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.5936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    4.8867   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    2.5922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    7.1812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    1.3643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3021    3.9689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    1.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    7.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    7.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    8.7687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    3.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    0.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0508    1.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    8.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    8.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   10.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787    0.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2447   -0.0496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578    2.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   11.9438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   10.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   10.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine

>  <INPUT>
DTXSID50238598

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50238598

>  <PREFERRED_NAME>
2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine

>  <CASRN>
915-76-4

>  <INCHIKEY>
KXQUYHRRCVECPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33

>  <MOLECULAR_FORMULA>
C12F21N3

>  <AVERAGE_MASS>
585.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.975688435

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 90 90  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -1.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.8904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -2.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -2.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -4.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -4.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -4.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -5.7061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -5.7061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -7.2260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -7.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -7.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -8.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -8.5965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -8.5965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233  -10.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219  -10.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180  -10.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980  -11.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472  -11.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927  -11.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728  -13.0068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724  -12.9321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675  -12.9321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475  -14.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859  -15.1622   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304  -15.1622   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111  -16.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052  -16.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718  -17.3175   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445  -17.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881  -17.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347  -18.5509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547  -15.9346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779  -18.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979  -15.9346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779  -18.5509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710  -18.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681  -19.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881  -16.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114  -18.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808  -16.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609  -19.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539  -18.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215  -17.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015  -19.9837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448  -19.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513  -17.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438  -19.9837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7368  -19.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349  -20.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549  -18.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782  -20.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466  -18.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267  -20.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197  -20.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684  -21.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883  -18.7876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116  -20.8807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9295  -18.7876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3971  -21.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5026  -20.8807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142  -22.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217  -19.4978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450  -21.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3125  -19.4978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7925  -22.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8856  -21.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551  -20.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352  -22.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784  -22.3010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6954  -20.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1754  -22.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2685  -22.3010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686  -23.5344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885  -20.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118  -23.0111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0783  -20.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5583  -23.5344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6514  -23.0111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452  -23.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020  -24.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2219  -21.6282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0343  -23.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4612  -21.6282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9412  -24.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  0  0  0  0
 66 72  1  0  0  0  0
 69 73  1  0  0  0  0
 69 74  1  0  0  0  0
 69 75  1  0  0  0  0
 72 76  1  0  0  0  0
 72 77  1  0  0  0  0
 72 78  1  0  0  0  0
 75 79  1  0  0  0  0
 75 80  1  0  0  0  0
 75 81  1  0  0  0  0
 78 82  1  0  0  0  0
 78 83  1  0  0  0  0
 78 84  1  0  0  0  0
 81 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  0  0  0  0
 84 88  1  0  0  0  0
 84 89  1  0  0  0  0
 84 90  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine

>  <INPUT>
DTXSID10205721

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10205721

>  <PREFERRED_NAME>
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine

>  <CASRN>
57101-59-4

>  <INCHIKEY>
RTAZGRONMASOMW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30F57N3/c31-4(32,7(37,38)10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)81)1-88-2(5(33,34)8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(82,83)84)90-3(89-1)6(35,36)9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(85,86)87

>  <MOLECULAR_FORMULA>
C30F57N3

>  <AVERAGE_MASS>
1485.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1484.918202303

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 72 72  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.7930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.1684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -0.4337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    2.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    3.7669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    1.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    3.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    4.5723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.9702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    4.0023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    5.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    2.7756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    4.8077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    6.1832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    3.5810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    5.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    6.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933    4.3741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    6.4062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    7.9923   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    5.6999   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    8.7853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2672    6.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928    8.0790   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918   10.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939    5.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   10.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   10.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8174   11.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6885    4.5723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002    7.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206    5.0927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314   12.0318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2548   12.0318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7431   13.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9152    3.8660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4269    6.4682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473    4.3865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1805   13.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   13.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687   15.1295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1543    3.1597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6536    5.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741    3.6678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1061   15.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   15.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5944   16.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3686    2.4410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8804    5.0432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4008    2.9615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083   16.7899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   16.7899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   18.3017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5954    1.7348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1071    4.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6275    2.2552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   18.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   18.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   19.8877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8345    1.0285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3338    3.6306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8542    1.5489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714   21.4738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   19.9621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   19.9621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0809    0.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0488    0.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605    2.9243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  0  0  0  0
 66 72  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine

>  <INPUT>
DTXSID20176059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20176059

>  <PREFERRED_NAME>
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine

>  <CASRN>
21674-38-4

>  <INCHIKEY>
BFAUAMWYFFXWLX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69

>  <MOLECULAR_FORMULA>
C24F45N3

>  <AVERAGE_MASS>
1185.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1184.937364347

>  <MOL_FILE>
MOL_FILE

$$$$
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 54 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.7923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    2.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    2.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.1761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    3.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    3.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    1.9808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    4.5807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    2.7856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    5.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    4.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    4.0979   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    6.4006   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052    4.9026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    7.2053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    6.4873   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    4.1845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    8.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261    2.9589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    5.5588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    3.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    8.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    8.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567   10.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518    2.2408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9746    4.8407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    2.7484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928   10.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   10.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   11.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    1.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002    4.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7078    2.0304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   12.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   12.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081   13.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9031    0.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4259    3.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    1.3123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443   13.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   13.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339   15.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591    0.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1287    0.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6391    2.6865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   15.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492   15.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   16.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine

>  <INPUT>
DTXSID50896071

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896071

>  <PREFERRED_NAME>
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine

>  <CASRN>
23790-50-3

>  <INCHIKEY>
MHDMAFIFHRRKPR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18F33N3/c19-4(20,7(25,26)10(31,32)13(37,38)16(43,44)45)1-52-2(5(21,22)8(27,28)11(33,34)14(39,40)17(46,47)48)54-3(53-1)6(23,24)9(29,30)12(35,36)15(41,42)18(49,50)51

>  <MOLECULAR_FORMULA>
C18F33N3

>  <AVERAGE_MASS>
885.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
884.956526391

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1lambda~6~,3lambda~6~-dithietane-1,1,3,3-tetrone
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.1278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.1278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -0.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.9582   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -0.9047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -2.9373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -2.9373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.4710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -2.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.5453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -2.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.8923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    2.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -0.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -3.4950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    2.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    3.7181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    3.0736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -3.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -4.9327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571   -4.2882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -3.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1lambda~6~,3lambda~6~-dithietane-1,1,3,3-tetrone

>  <INPUT>
DTXSID40896388

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896388

>  <PREFERRED_NAME>
2,4-Bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1lambda~6~,3lambda~6~-dithietane-1,1,3,3-tetrone

>  <CASRN>
1346175-94-7

>  <INCHIKEY>
HPDVSLLEEOBGCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1lambda~6~,3lambda~6~-dithietane-1,1,3,3-tetrone

>  <SMILES>
FC(F)(F)C(F)(CCC1S(=O)(=O)C(CCC(F)(C(F)(F)F)C(F)(F)F)S1(=O)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F14O4S2/c13-7(9(15,16)17,10(18,19)20)3-1-5-31(27,28)6(32(5,29)30)2-4-8(14,11(21,22)23)12(24,25)26/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C12H10F14O4S2

>  <AVERAGE_MASS>
548.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.979695432

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Dichloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    2.4025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.8963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    3.2116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -2.0664   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -2.0664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.4896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.8049   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -3.5103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -4.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -4.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -5.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -5.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -6.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -6.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -5.5891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -7.8422   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -8.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -7.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925  -10.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -8.4771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -6.1617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249  -10.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108  -10.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -9.9210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896  -10.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219  -11.3401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -9.2488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804  -11.8629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -7.8671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -8.4397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -9.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713  -13.0953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987  -11.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128  -12.5849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Dichloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID10896456

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896456

>  <PREFERRED_NAME>
2,4-Dichloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-69-6

>  <INCHIKEY>
CQOOKANOPDEYCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Dichloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2Cl)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17Cl2F7N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-7-6-16(26)11-19(18)27/h3-11H,1-2H3,(H,35,38)(H,36,37)

>  <MOLECULAR_FORMULA>
C25H17Cl2F7N2O2

>  <AVERAGE_MASS>
581.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
580.0555303

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Dichlorophenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.4355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.0962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -2.0962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.2532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.5317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.5317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.9139   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -4.1924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -4.1924   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.5354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -3.1557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -2.5747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254   -1.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -3.8165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608   -3.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039   -1.8570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -4.4773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3393   -3.9076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1710   -2.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786   -5.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178   -4.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0963   -5.2292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5723   -3.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0457   -5.8102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Dichlorophenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80896145

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896145

>  <PREFERRED_NAME>
2,4-Dichlorophenyl nonafluorobutane-1-sulfonate

>  <CASRN>
32848-21-8

>  <INCHIKEY>
CNYCZTSCFHTQLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Dichlorophenyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CC=C(Cl)C=C1Cl

>  <INCHI_STRING>
InChI=1S/C10H3Cl2F9O3S/c11-4-1-2-6(5(12)3-4)24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H

>  <MOLECULAR_FORMULA>
C10H3Cl2F9O3S

>  <AVERAGE_MASS>
445.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.903624

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Difluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    0.0960   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    2.3160   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.8760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    3.0960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.1920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    2.4120   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    4.6320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    6.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    4.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    4.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    4.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    3.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    6.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801    4.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    6.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    3.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Difluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <INPUT>
DTXSID30896357

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896357

>  <PREFERRED_NAME>
2,4-Difluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <CASRN>
10271-35-9

>  <INCHIKEY>
FKUOBTQMGDYFFA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Difluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <SMILES>
FC1=NC(=NC(F)=N1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6F9N3/c7-2-16-1(17-3(8)18-2)4(9,5(10,11)12)6(13,14)15

>  <MOLECULAR_FORMULA>
C6F9N3

>  <AVERAGE_MASS>
285.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
284.994850479

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Difluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide
Actelion Java MolfileCreator 1.0

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.1378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -2.1378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.3269   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -3.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.3269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -3.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -2.0395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.2756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -2.0395   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.2457   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -3.4647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.2409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.0566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    0.3317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925   -1.9535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    2.6292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    0.3440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    1.1426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    1.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    3.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    3.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.1549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.0812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3300    0.4300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    2.7152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6937    1.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    3.5261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    4.3247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    4.8899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    2.3098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    6.2536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    5.6885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    4.1896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    1.0935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    1.5972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934    3.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  8 11  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Difluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <INPUT>
DTXSID00896465

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896465

>  <PREFERRED_NAME>
2,4-Difluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <CASRN>
862134-26-7

>  <INCHIKEY>
MWWUKIVQAYLTRT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Difluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <SMILES>
CN(C(=O)C1=CC=C(F)C=C1F)C1=CC=CC(C(=O)NC2=C(C)C=C(C=C2C)C(F)(C(F)(F)F)C(F)(F)F)=C1F

>  <INCHI_STRING>
InChI=1S/C26H18F10N2O2/c1-12-9-14(24(30,25(31,32)33)26(34,35)36)10-13(2)21(12)37-22(39)17-5-4-6-19(20(17)29)38(3)23(40)16-8-7-15(27)11-18(16)28/h4-11H,1-3H3,(H,37,39)

>  <MOLECULAR_FORMULA>
C26H18F10N2O2

>  <AVERAGE_MASS>
580.426

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
580.120859458

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Difluoro-N-(2-fluoro-5-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    0.7954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    2.3861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.3670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    0.8824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -2.0878   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.0878   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    2.4731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    4.7722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -3.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -4.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -4.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -3.4424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -5.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -5.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -6.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -6.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -5.6048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -7.8542   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -8.5750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -7.7672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896  -10.0166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -8.4880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -6.1765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199  -10.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101  -10.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -9.9296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805  -10.6379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109  -11.3463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889   -9.2585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727  -11.8683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -7.8790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -8.4507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -9.9669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650  -13.0986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933  -11.0605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031  -12.5891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  7 10  1  0  0  0  0
 17 18  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Difluoro-N-(2-fluoro-5-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID70896457

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896457

>  <PREFERRED_NAME>
2,4-Difluoro-N-(2-fluoro-5-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862133-29-7

>  <INCHIKEY>
SDKDALZHDBASEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Difluoro-N-(2-fluoro-5-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=C(F)C(NC(=O)C2=CC=C(F)C=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16F10N2O2/c1-11-7-14(23(29,24(30,31)32)25(33,34)35)8-12(2)20(11)37-21(38)13-3-6-17(27)19(9-13)36-22(39)16-5-4-15(26)10-18(16)28/h3-10H,1-2H3,(H,36,39)(H,37,38)

>  <MOLECULAR_FORMULA>
C25H16F10N2O2

>  <AVERAGE_MASS>
566.399

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
566.105209393

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    2.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.6503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    3.9410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    3.9410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    2.4508   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.2217   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    4.7415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    4.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -0.4926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -1.9212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    0.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -2.6355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -0.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -4.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568   -1.8473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -4.7784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -4.7784   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -6.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -6.9213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716   -6.9213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -8.3499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -6.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455   -8.3499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386   -6.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263   -9.0519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002  -10.4805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741  -11.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716  -10.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766  -10.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -10.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -8.8302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455  -11.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6529  -10.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504   -8.8302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504  -11.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID10896451

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896451

>  <PREFERRED_NAME>
2,4-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-66-3

>  <INCHIKEY>
UIANMSRJAQSTDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC=C(F)C=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17F9N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-7-6-16(26)11-19(18)27/h3-11H,1-2H3,(H,35,38)(H,36,37)

>  <MOLECULAR_FORMULA>
C25H17F9N2O2

>  <AVERAGE_MASS>
548.409

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.114631262

>  <MOL_FILE>
MOL_FILE

$$$$
2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    3.1642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    6.2559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.2559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    8.5022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    8.5022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    7.8138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   10.0480   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   10.0480   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    8.5988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   10.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   12.3789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   13.1639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine

>  <INPUT>
DTXSID00896162

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896162

>  <PREFERRED_NAME>
2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine

>  <CASRN>
71623-69-3

>  <INCHIKEY>
GEWCUVLRHIXPLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine

>  <SMILES>
COC1=NC(OC)=C(C=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F9N2O2/c1-22-5-4(3-20-6(21-5)23-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C10H7F9N2O2

>  <AVERAGE_MASS>
358.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.03638094

>  <MOL_FILE>
MOL_FILE

$$$$
2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -2.1774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7117   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -2.8948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.5172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -2.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -4.3548   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    3.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    3.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -2.7941   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.9463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    6.5573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    5.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    5.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

>  <INPUT>
DTXSID50432039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50432039

>  <PREFERRED_NAME>
2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

>  <CASRN>
103015-84-5

>  <INCHIKEY>
PIANCHDAVNRLDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

>  <SMILES>
NC1=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C1Cl

>  <INCHI_STRING>
InChI=1/C9H5Cl2F6NO/c10-3-2-6(4(11)1-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2

>  <MOLECULAR_FORMULA>
C9H5Cl2F6NO

>  <AVERAGE_MASS>
328.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.9652382

>  <MOL_FILE>
MOL_FILE

$$$$
2,5-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    1.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    3.9351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    2.4349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.2214   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    4.7345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -0.4919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    6.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.9184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076    0.2951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -2.6316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726   -0.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -4.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -1.8323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -4.7714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -4.7714   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -6.1979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -6.9111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590   -6.9111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -8.3376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -6.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327   -8.3376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9240   -6.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -9.0385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891  -10.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5629  -11.8915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626  -10.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631  -10.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361  -10.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364   -8.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364  -11.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6372  -10.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369   -8.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369  -11.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
2,5-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID50896455

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896455

>  <PREFERRED_NAME>
2,5-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-67-4

>  <INCHIKEY>
DAQVNRRSRQBTRV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,5-Difluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC(F)=CC=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17F9N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-11-16(26)6-7-19(18)27/h3-11H,1-2H3,(H,35,38)(H,36,37)

>  <MOLECULAR_FORMULA>
C25H17F9N2O2

>  <AVERAGE_MASS>
548.409

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.114631262

>  <MOL_FILE>
MOL_FILE

$$$$
2,5-Dimethoxyphenyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.8376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.8376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -6.5540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -6.5540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -8.0104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -8.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -8.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -7.9100   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393  -10.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027  -10.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -8.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963  -10.8982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403  -10.8982   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650  -12.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2,5-Dimethoxyphenyl heptafluorobutanoate

>  <INPUT>
DTXSID40540213

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40540213

>  <PREFERRED_NAME>
2,5-Dimethoxyphenyl heptafluorobutanoate

>  <CASRN>
87461-68-5

>  <INCHIKEY>
RBWJBCMATQGXGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,5-Dimethoxyphenyl heptafluorobutanoate

>  <SMILES>
COC1=CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F7O4/c1-21-6-3-4-7(22-2)8(5-6)23-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C12H9F7O4

>  <AVERAGE_MASS>
350.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.038905911

>  <MOL_FILE>
MOL_FILE

$$$$
2-((((5-(((2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.2084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.3549   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.7812   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    2.3437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.9042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    3.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.6000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    4.6995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -0.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -3.2958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -2.7953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    5.4929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -1.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -4.0037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -3.4911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662    4.7972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    7.0554   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    7.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    9.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    7.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   10.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3493    7.9465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1408   11.7671   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4225    9.5089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   12.5605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7774   10.3023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   11.8648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   14.1230   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   14.9164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   16.4788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   14.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   17.2723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   18.8347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   19.6281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   19.6281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   18.9324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   21.1906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
2-((((5-(((2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID40880606

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880606

>  <PREFERRED_NAME>
2-((((5-(((2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <CASRN>
68298-76-0

>  <INCHIKEY>
ZNHAMOMCVOBRLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({2-[Ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1

>  <INCHI_STRING>
InChI=1/C24H28F9N3O8S/c1-6-36(45(40,41)24(32,33)22(27,28)21(25,26)23(29,30)31)9-10-42-19(38)34-16-8-7-14(4)17(11-16)35-20(39)44-15(5)12-43-18(37)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,34,38)(H,35,39)

>  <MOLECULAR_FORMULA>
C24H28F9N3O8S

>  <AVERAGE_MASS>
689.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
689.145339515

>  <MOL_FILE>
MOL_FILE

$$$$
2-((((5-(((2-(Ethyl((pentadecafluoroheptyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 54 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.2145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.3617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.7974   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.6993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    2.3677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -1.9138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.6625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.3985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    3.1651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -2.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -2.0978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    4.7354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -3.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.7361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -2.7971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    5.5328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -1.4353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -4.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -3.4963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    4.8335   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    7.1030   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -4.7108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -2.1346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -4.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    7.9004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -2.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -5.4101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -4.8948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    9.4707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294    7.2012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -3.5331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -6.1093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161   -5.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030   10.2681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3912    7.9986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   11.8384   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648    9.5689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   12.6358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8265   10.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   11.9365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   14.2061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   15.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   16.5738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   14.3042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   17.3712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   18.9414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   19.7388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   19.7388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   19.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   21.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Molecule Name>
2-((((5-(((2-(Ethyl((pentadecafluoroheptyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID40880601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880601

>  <PREFERRED_NAME>
2-((((5-(((2-(Ethyl((pentadecafluoroheptyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <CASRN>
68298-73-7

>  <INCHIKEY>
RPJIZRHOCVMSSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1

>  <INCHI_STRING>
InChI=1/C27H28F15N3O8S/c1-6-45(54(49,50)27(41,42)25(36,37)23(32,33)21(28,29)22(30,31)24(34,35)26(38,39)40)9-10-51-19(47)43-16-8-7-14(4)17(11-16)44-20(48)53-15(5)12-52-18(46)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,43,47)(H,44,48)

>  <MOLECULAR_FORMULA>
C27H28F15N3O8S

>  <AVERAGE_MASS>
839.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
839.135758493

>  <MOL_FILE>
MOL_FILE

$$$$
2-((((5-(((2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.3601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -1.2131   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7842   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    2.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.9115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.6617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -1.3969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    3.1369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -1.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.0953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    4.7053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.3084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.7352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -2.7938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    5.5018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -4.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -1.4337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -3.5045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    4.7911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    7.0703   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -4.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -4.2029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    7.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -5.4160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -4.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346    9.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    7.1560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   10.2194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3814    7.9525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   11.7879   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4549    9.5210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   12.5843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8150   10.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   11.8859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   14.1528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   14.9492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   16.5177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   14.2508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   17.3019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   18.8704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   19.6668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   19.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   18.9684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   21.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-((((5-(((2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID20880604

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880604

>  <PREFERRED_NAME>
2-((((5-(((2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethoxy)carbonyl)amino)-2-methylphenyl)amino)carbonyl)oxy)propyl methacrylate

>  <CASRN>
68298-74-8

>  <INCHIKEY>
XCLCXQRFYCAXDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1

>  <INCHI_STRING>
InChI=1/C26H28F13N3O8S/c1-6-42(51(46,47)26(38,39)24(33,34)22(29,30)21(27,28)23(31,32)25(35,36)37)9-10-48-19(44)40-16-8-7-14(4)17(11-16)41-20(45)50-15(5)12-49-18(43)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,40,44)(H,41,45)

>  <MOLECULAR_FORMULA>
C26H28F13N3O8S

>  <AVERAGE_MASS>
789.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
789.138952167

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((2-Methyl-5-(((4-(methyl((nonafluorobutyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4408   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.1488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -2.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.6644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.6644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    3.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.3415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    3.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    3.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    4.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -2.0494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    4.8441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    4.8441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    6.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    6.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    6.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    7.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -1.9625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -1.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.4223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331   -1.8755   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7628   -1.0682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    0.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924   -1.7762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    1.3166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221   -0.9812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8434    2.9065   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1476    0.6086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731    3.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772    1.4036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3027    2.9934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    5.2913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282    6.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579    5.3782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1537    7.6761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3833    3.9374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    3.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385    1.7886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8427    4.0244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7681    5.6142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0723    3.3164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((2-Methyl-5-(((4-(methyl((nonafluorobutyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID80893290

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893290

>  <PREFERRED_NAME>
2-(((2-Methyl-5-(((4-(methyl((nonafluorobutyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <CASRN>
70900-38-8

>  <INCHIKEY>
XQSZCZOJXPNZGJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({2-Methyl-5-[({4-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]butoxy}carbonyl)amino]phenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
CC(COC(=O)C(C)=C)OC(=O)NC1=C(C)C=CC(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C25H30F9N3O8S/c1-14(2)19(38)44-13-16(4)45-21(40)36-18-12-17(9-8-15(18)3)35-20(39)43-11-7-6-10-37(5)46(41,42)25(33,34)23(28,29)22(26,27)24(30,31)32/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,35,39)(H,36,40)

>  <MOLECULAR_FORMULA>
C25H30F9N3O8S

>  <AVERAGE_MASS>
703.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
703.160989579

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((2-Methyl-5-(((4-(methyl((pentadecafluoroheptyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 55 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4340   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -2.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    1.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    1.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.1647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    3.2388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.2388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    4.7470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -2.0521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    4.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    6.3294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.2486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    6.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    6.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    7.9117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.9532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    7.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    7.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    9.4940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689   -1.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    9.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    9.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   11.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    0.4327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -1.8543   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   11.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   11.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   12.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165   -1.0508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    0.5316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404   -1.7554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662    1.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1642   -0.9642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920    2.9051   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    0.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    3.7086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    1.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397    3.0040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    5.2909   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1655    6.0821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894    5.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0914    7.6644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3152    3.9435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5391    3.2388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4649    1.8049   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7629    4.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6887    5.6247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9867    3.3377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((2-Methyl-5-(((4-(methyl((pentadecafluoroheptyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID70893284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893284

>  <PREFERRED_NAME>
2-(((2-Methyl-5-(((4-(methyl((pentadecafluoroheptyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <CASRN>
70900-35-5

>  <INCHIKEY>
KRFXHCMETSLMGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({2-Methyl-5-[({4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]butoxy}carbonyl)amino]phenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
CC(COC(=O)C(C)=C)OC(=O)NC1=C(C)C=CC(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C28H30F15N3O8S/c1-14(2)19(47)53-13-16(4)54-21(49)45-18-12-17(9-8-15(18)3)44-20(48)52-11-7-6-10-46(5)55(50,51)28(42,43)26(37,38)24(33,34)22(29,30)23(31,32)25(35,36)27(39,40)41/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,44,48)(H,45,49)

>  <MOLECULAR_FORMULA>
C28H30F15N3O8S

>  <AVERAGE_MASS>
853.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
853.151408557

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((2-Methyl-5-(((4-(methyl((tridecafluorohexyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4360   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    1.6589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.6589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    3.1692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    3.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    3.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    4.7537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -2.0426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    4.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    6.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.2380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    6.4126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    6.4126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    7.9229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -1.9436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    7.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    7.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    9.5075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -1.1389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    9.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    9.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   11.0920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    0.4457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047   -1.8445   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303   -1.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.5323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559   -1.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8816    1.3246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1814   -0.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.9092   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1072    0.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329    3.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    1.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585    2.9958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    5.2860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842    6.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097    5.3727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099    7.6629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3355    3.9367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    3.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4868    1.7950   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7866    4.0357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7123    5.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0122    3.3301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((2-Methyl-5-(((4-(methyl((tridecafluorohexyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID50893287

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893287

>  <PREFERRED_NAME>
2-(((2-Methyl-5-(((4-(methyl((tridecafluorohexyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <CASRN>
70900-36-6

>  <INCHIKEY>
SZKQXLQBQOMQBW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({2-Methyl-5-[({4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]butoxy}carbonyl)amino]phenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
CC(COC(=O)C(C)=C)OC(=O)NC1=C(C)C=CC(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)

>  <MOLECULAR_FORMULA>
C27H30F13N3O8S

>  <AVERAGE_MASS>
803.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
803.154602231

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((2-Methyl-5-(((4-(methyl((undecafluoropentyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4374   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -2.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    1.6604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    1.6604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    3.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    3.2466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    3.2466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    4.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -2.0446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    4.8327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.8327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    6.3444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327   -1.2391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    6.4188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    6.4188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    7.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.9455   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    8.0049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    8.0049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    9.5166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862   -1.1400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    0.4461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.8463   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397   -1.0409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    0.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   -1.7472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    1.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932   -0.9417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177    2.9368   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    0.6444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    3.7422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    1.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2712    3.0359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9701    5.3283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1969    6.1338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236    5.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225    7.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3493    3.9900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5760    3.2837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5017    1.8463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028    4.0892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7284    5.6753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0295    3.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((2-Methyl-5-(((4-(methyl((undecafluoropentyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID70893289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893289

>  <PREFERRED_NAME>
2-(((2-Methyl-5-(((4-(methyl((undecafluoropentyl)sulfonyl)amino)butoxy)carbonyl)amino)phenyl)carbamoyl)oxy)propyl methacrylate

>  <CASRN>
70900-37-7

>  <INCHIKEY>
VORMEUUFGOJQNI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({2-Methyl-5-[({4-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]butoxy}carbonyl)amino]phenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
CC(COC(=O)C(C)=C)OC(=O)NC1=C(C)C=CC(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C26H30F11N3O8S/c1-14(2)19(41)47-13-16(4)48-21(43)39-18-12-17(9-8-15(18)3)38-20(42)46-11-7-6-10-40(5)49(44,45)26(36,37)24(31,32)22(27,28)23(29,30)25(33,34)35/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,38,42)(H,39,43)

>  <MOLECULAR_FORMULA>
C26H30F11N3O8S

>  <AVERAGE_MASS>
753.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
753.157795905

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((5-(((4-(((Heptadecafluorooctyl)sulfonyl)(methyl)amino)butoxy)carbonyl)amino)-2-methylphenyl)carbamoyl)oxy)propyl methacrylate
Actelion Java MolfileCreator 1.0

 58 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4325   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -2.1364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -2.1364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    1.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    1.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    3.1613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -1.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    3.2354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    3.2354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    4.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -2.0376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    4.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    6.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.2349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.3968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    6.3968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    7.9034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387   -1.9388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    7.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    7.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    9.4840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612   -1.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    9.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    9.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   11.0647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    0.4322   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838   -1.8523   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   11.1388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   11.1388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   12.6454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -1.0497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   12.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   12.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   14.2260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    0.5310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289   -1.7536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    1.3213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514   -0.9509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807    2.9020   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773    0.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.7047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2999    1.4078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258    3.0008   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9291    5.2854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517    6.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3742    5.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0776    7.6564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3001    3.9393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5227    3.2354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4486    1.8030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7452    4.0258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6711    5.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9678    3.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((5-(((4-(((Heptadecafluorooctyl)sulfonyl)(methyl)amino)butoxy)carbonyl)amino)-2-methylphenyl)carbamoyl)oxy)propyl methacrylate

>  <INPUT>
DTXSID10893283

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893283

>  <PREFERRED_NAME>
2-(((5-(((4-(((Heptadecafluorooctyl)sulfonyl)(methyl)amino)butoxy)carbonyl)amino)-2-methylphenyl)carbamoyl)oxy)propyl methacrylate

>  <CASRN>
70900-34-4

>  <INCHIKEY>
UJJKZLHNWMZYJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]butoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
CC(COC(=O)C(C)=C)OC(=O)NC1=C(C)C=CC(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C29H30F17N3O8S/c1-14(2)19(50)56-13-16(4)57-21(52)48-18-12-17(9-8-15(18)3)47-20(51)55-11-7-6-10-49(5)58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,47,51)(H,48,52)

>  <MOLECULAR_FORMULA>
C29H30F17N3O8S

>  <AVERAGE_MASS>
903.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
903.148214883

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((Heptadecafluorooctyl)sulfonyl)methylamino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.2208   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.3688   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.7029   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -2.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    2.1703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.6031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.6042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751    0.1973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    1.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    3.7734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    3.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439   -0.5056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.9977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    4.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    4.0200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179   -1.9360   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    0.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    2.7992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    5.3888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    4.8215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866    1.8867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814   -0.3946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    3.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233    6.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456    5.6231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485    4.4023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441    6.9919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664    6.4246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872    7.2262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816    5.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    7.7934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((Heptadecafluorooctyl)sulfonyl)methylamino)ethyl methacrylate

>  <INPUT>
DTXSID80864521

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80864521

>  <PREFERRED_NAME>
2-(((Heptadecafluorooctyl)sulfonyl)methylamino)ethyl methacrylate

>  <CASRN>
14650-24-9

>  <INCHIKEY>
UZMOXNBUTMPDCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H12F17NO4S/c1-6(2)7(34)37-5-4-33(3)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C15H12F17NO4S

>  <AVERAGE_MASS>
625.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.021557815

>  <MOL_FILE>
MOL_FILE

$$$$
2-(((Heptadecafluorooctyl)sulphonyl)propylamino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    1.3677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -1.2199   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    0.8009   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.3781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    0.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.9222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -1.4170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.8872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    3.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    0.1725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    4.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -3.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -0.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.8340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.9734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -4.0539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718   -1.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -3.5364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.5506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    0.2588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363   -4.7562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396   -2.1686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064   -4.2387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -1.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    1.0597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040   -5.4586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950   -2.8710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5741   -4.9534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750   -3.5857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8717   -6.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418   -5.6557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2271   -6.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7427   -4.2880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3095   -6.3581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
2-(((Heptadecafluorooctyl)sulphonyl)propylamino)ethyl methacrylate

>  <INPUT>
DTXSID90880217

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880217

>  <PREFERRED_NAME>
2-(((Heptadecafluorooctyl)sulphonyl)propylamino)ethyl methacrylate

>  <CASRN>
13285-40-0

>  <INCHIKEY>
XBWYIWRSPVIPCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(propyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H16F17NO4S/c1-4-5-35(6-7-39-9(36)8(2)3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h2,4-7H2,1,3H3

>  <MOLECULAR_FORMULA>
C17H16F17NO4S

>  <AVERAGE_MASS>
653.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
653.052857944

>  <MOL_FILE>
MOL_FILE

$$$$
2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)amino)ethanol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.3145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -2.5442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.9718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -2.6290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -1.2721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -3.8587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -3.2863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690   -1.9294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -4.5160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1415   -3.9541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9259   -2.5972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736   -5.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4984   -4.6114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2828   -3.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305   -5.8411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8553   -5.2686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6397   -3.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1980   -6.4983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2122   -5.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5691   -5.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9260   -5.7987   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2829   -5.0142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6398   -5.6715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9967   -4.8870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)amino)ethanol

>  <INPUT>
DTXSID50181999

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50181999

>  <PREFERRED_NAME>
2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)amino)ethanol

>  <CASRN>
27607-42-7

>  <INCHIKEY>
AFNLZEWJLHEBLO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)amino]ethan-1-ol

>  <SMILES>
OCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2

>  <MOLECULAR_FORMULA>
C12H10F17NO

>  <AVERAGE_MASS>
507.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.049092717

>  <MOL_FILE>
MOL_FILE

$$$$
2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.6365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.8263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -1.2172   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -2.4343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    2.1775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    2.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    2.0658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    3.5398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    4.0534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651    0.2680   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    4.8798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    3.3946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    5.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    6.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    4.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    6.7557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.9703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    1.6861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    7.5821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    6.1193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    8.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    3.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    8.9332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    7.4704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    9.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577    8.8104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   10.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   10.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID3069306

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3069306

>  <PREFERRED_NAME>
2-((Ethyl(pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate

>  <CASRN>
59071-10-2

>  <INCHIKEY>
IIEYFHNUKYSWAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H12F15NO4S/c1-3-7(31)34-6-5-30(4-2)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C14H12F15NO4S

>  <AVERAGE_MASS>
575.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
575.024751489

>  <MOL_FILE>
MOL_FILE

$$$$
2-((Perfluorohexyl)ethoxy)ethanol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -4.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -3.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156   -2.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -5.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -3.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -4.4684   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5535   -3.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9088   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2642   -3.5578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-((Perfluorohexyl)ethoxy)ethanol

>  <INPUT>
DTXSID60560190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60560190

>  <PREFERRED_NAME>
2-((Perfluorohexyl)ethoxy)ethanol

>  <CASRN>
55427-50-4

>  <INCHIKEY>
YAQLJWSYXRXTDO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]ethan-1-ol

>  <SMILES>
OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F13O2/c11-5(12,1-3-25-4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,1-4H2

>  <MOLECULAR_FORMULA>
C10H9F13O2

>  <AVERAGE_MASS>
408.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -0.8636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.9314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.9314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -2.7246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -4.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    0.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    0.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -1.0217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -1.1677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -3.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -2.5178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -3.4787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -5.4857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -4.7924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -0.9609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -3.9288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8697   -2.3110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -6.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -4.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -6.0695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -5.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -6.1790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -3.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane

>  <INPUT>
DTXSID10896375

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896375

>  <PREFERRED_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane

>  <CASRN>
103697-21-8

>  <INCHIKEY>
OZQNQQRUDNMYNL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C1(OC1(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9F18O/c10-1(5(13,14)15,6(16,17)18)2(4(11,12)9(25,26)27)3(28-2,7(19,20)21)8(22,23)24

>  <MOLECULAR_FORMULA>
C9F18O

>  <AVERAGE_MASS>
466.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
465.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-5-methylcyclohexan-1-ol
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -2.8363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -2.7610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -1.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -3.9156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -5.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -5.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -4.2671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -6.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -7.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -8.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-5-methylcyclohexan-1-ol

>  <INPUT>
DTXSID70851006

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70851006

>  <PREFERRED_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-5-methylcyclohexan-1-ol

>  <CASRN>
52450-55-2

>  <INCHIKEY>
RYMFLNQDHZXPER-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-5-methylcyclohexan-1-ol

>  <SMILES>
CC1CCC(C(O)C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F7O/c1-5-2-3-6(7(18)4-5)8(11,9(12,13)14)10(15,16)17/h5-7,18H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C10H13F7O

>  <AVERAGE_MASS>
282.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.08546218

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -5.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -5.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -2.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -1.5322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -4.2700   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -6.5431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -6.5431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -7.2590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID20896326

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896326

>  <PREFERRED_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <CASRN>
2396-15-8

>  <INCHIKEY>
QRMLHTWYKDXVNL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <SMILES>
NC1=CC=CC=C1C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h1-4H,17H2

>  <MOLECULAR_FORMULA>
C9H6F7N

>  <AVERAGE_MASS>
261.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)naphthalene
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -1.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.9734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -2.4888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -3.2178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -1.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -3.7332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -2.4008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -4.9776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -4.4622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.9162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -1.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    0.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -2.3128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    0.8422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -1.4958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    0.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)naphthalene

>  <INPUT>
DTXSID50896319

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896319

>  <PREFERRED_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)naphthalene

>  <CASRN>
51114-14-8

>  <INCHIKEY>
YJSZKBRBJZKRTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)naphthalene

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C2C=CC=CC2=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H7F7/c14-11(12(15,16)17,13(18,19)20)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H

>  <MOLECULAR_FORMULA>
C13H7F7

>  <AVERAGE_MASS>
296.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyridine-4-carbonitrile
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.6564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    1.7306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -1.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    0.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -1.9901   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -1.9901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    1.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.2114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -3.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -4.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -4.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -4.8332   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyridine-4-carbonitrile

>  <INPUT>
DTXSID40896363

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896363

>  <PREFERRED_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyridine-4-carbonitrile

>  <CASRN>
929211-36-9

>  <INCHIKEY>
KRNBLOPHIZILFL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyridine-4-carbonitrile

>  <SMILES>
FC(F)(F)C(F)(C1=CC(=CC=N1)C#N)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F7N2/c10-7(8(11,12)13,9(14,15)16)6-3-5(4-17)1-2-18-6/h1-3H

>  <MOLECULAR_FORMULA>
C9H3F7N2

>  <AVERAGE_MASS>
272.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
272.018445246

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.1210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    3.2121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    3.2121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    4.7079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.3363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -3.5432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    4.7814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    4.7814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    6.2772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -4.2420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -4.2420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    7.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    6.3507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    6.3507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -5.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -5.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -6.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one

>  <INPUT>
DTXSID60852340

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60852340

>  <PREFERRED_NAME>
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one

>  <CASRN>
58510-75-1

>  <INCHIKEY>
LGUFKWJTKTVTLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H7F9O3S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C12H7F9O3S

>  <AVERAGE_MASS>
402.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -2.8339   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -5.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -6.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -5.5298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -6.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -6.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -3.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -5.4546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -7.5737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.9405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -7.0471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <INPUT>
DTXSID40881012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881012

>  <PREFERRED_NAME>
2-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <CASRN>
85720-81-6

>  <INCHIKEY>
ZLYQMQIBEIPMSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1/C5Cl2F10O/c6-2(9,10)3(7,11)18-1(8,4(12,13)14)5(15,16)17

>  <MOLECULAR_FORMULA>
C5Cl2F10O

>  <AVERAGE_MASS>
336.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.9166517

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1-(Perfluorooctyl)-2-ethylsulfonylmethylamino)ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.3635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.2283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -0.6649   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.0847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -0.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.3606   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    2.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.8706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    3.2341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    2.7158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -1.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1811    0.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    1.4875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    4.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446   -0.1240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    4.9244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980    4.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516    3.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529    5.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263    5.2512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    6.6147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4686    4.0229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546    6.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    7.4599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6969    4.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2829    6.9415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    8.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9478    5.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5112    7.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1-(Perfluorooctyl)-2-ethylsulfonylmethylamino)ethyl 2-propenoate

>  <INPUT>
DTXSID80880423

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880423

>  <PREFERRED_NAME>
2-(1-(Perfluorooctyl)-2-ethylsulfonylmethylamino)ethyl 2-propenoate

>  <CASRN>
48077-95-8

>  <INCHIKEY>
OHZQKIHETAGXCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulfonyl)(methyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14F17NO4S/c1-3-8(35)38-6-5-34(2)39(36,37)7-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C16H14F17NO4S

>  <AVERAGE_MASS>
639.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
2-(1-Ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -0.7344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    0.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -1.9878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -2.1904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.7850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -3.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -1.5194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -4.1782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -3.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -5.4317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -2.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -5.1278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -6.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -1.2155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743   -3.5705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -5.8622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -5.0392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(1-Ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline

>  <INPUT>
DTXSID60896022

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896022

>  <PREFERRED_NAME>
2-(1-Ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline

>  <CASRN>
217474-47-0

>  <INCHIKEY>
NIOKERYKVFUYRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1-Ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline

>  <SMILES>
CCOC(F)(C1=CC=CC=C1N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H11F8NO/c1-2-22-9(13,7-5-3-4-6-8(7)21)10(14,15)11(16,17)12(18,19)20/h3-6H,2,21H2,1H3

>  <MOLECULAR_FORMULA>
C12H11F8NO

>  <AVERAGE_MASS>
337.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.071289282

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclohexan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    0.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.8868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.0568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -2.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -1.9664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -0.5911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -3.2054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -2.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -1.7845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -4.0578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449   -4.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -4.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3203   -3.8646   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -6.1379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -6.1379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -6.7858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclohexan-1-one

>  <INPUT>
DTXSID40285778

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40285778

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclohexan-1-one

>  <CASRN>
37172-87-5

>  <INCHIKEY>
UIGUVAREBFMONS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclohexan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C1CCCCC1=O

>  <INCHI_STRING>
InChI=1S/C10H9F7O2/c11-8(12,9(13,14)10(15,16)17)7(19)5-3-1-2-4-6(5)18/h5H,1-4H2

>  <MOLECULAR_FORMULA>
C10H9F7O2

>  <AVERAGE_MASS>
294.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclopentan-1-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.7017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.3333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.0351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -2.5614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -0.6316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.2280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736   -2.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -1.8596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -4.0935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -4.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -4.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3274   -4.3859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -6.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclopentan-1-one

>  <INPUT>
DTXSID30567035

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30567035

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclopentan-1-one

>  <CASRN>
141478-83-3

>  <INCHIKEY>
WIUSQJBYVPBFHT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)cyclopentan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C1CCCC1=O

>  <INCHI_STRING>
InChI=1S/C9H7F7O2/c10-7(11,8(12,13)9(14,15)16)6(18)4-2-1-3-5(4)17/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C9H7F7O2

>  <AVERAGE_MASS>
280.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)hydrazine-1-carboximidamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -6.5126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -6.5126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -7.9598   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -8.6834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189  -10.1307   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -7.8725   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)hydrazine-1-carboximidamide

>  <INPUT>
DTXSID70895965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895965

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)hydrazine-1-carboximidamide

>  <CASRN>
25978-98-7

>  <INCHIKEY>
UROJGTAWXQQYQK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)hydrazine-1-carboximidamide

>  <SMILES>
NC(=N)NNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H5F7N4O/c6-3(7,1(17)15-16-2(13)14)4(8,9)5(10,11)12/h(H,15,17)(H4,13,14,16)

>  <MOLECULAR_FORMULA>
C5H5F7N4O

>  <AVERAGE_MASS>
270.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.035157938

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethan-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -6.5238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -7.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -8.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244  -10.1482   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethan-1-ol

>  <INPUT>
DTXSID10895247

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895247

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethan-1-ol

>  <CASRN>
2266-43-5

>  <INCHIKEY>
TZDLXSQBIYOTMV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethan-1-ol

>  <SMILES>
OCCOCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H7F7O2/c7-4(8,3-15-2-1-14)5(9,10)6(11,12)13/h14H,1-3H2

>  <MOLECULAR_FORMULA>
C6H7F7O2

>  <AVERAGE_MASS>
244.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
244.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutyl)-1,3-dioxolane
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.6711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.9324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.3423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -2.6035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -2.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.6017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -2.6845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -4.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -4.9988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -4.9988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -6.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -6.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)-1,3-dioxolane

>  <INPUT>
DTXSID90895528

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895528

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)-1,3-dioxolane

>  <CASRN>
175607-87-1

>  <INCHIKEY>
RBXFGBRZNHWPDH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)-1,3-dioxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC1OCCO1

>  <INCHI_STRING>
InChI=1S/C7H7F7O2/c8-5(9,3-4-15-1-2-16-4)6(10,11)7(12,13)14/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F7O2

>  <AVERAGE_MASS>
256.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
256.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,4-Heptafluorobutyl)butanedioic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.4100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.1225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    2.9064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    2.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    1.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    3.6903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    3.1356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    4.6792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    5.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656    5.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    7.0068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    4.7637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380    7.0068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766    7.7907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    7.7907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)butanedioic acid

>  <INPUT>
DTXSID90895503

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895503

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)butanedioic acid

>  <CASRN>
121223-84-5

>  <INCHIKEY>
LSASNNWMPFETSE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutyl)butanedioic acid

>  <SMILES>
OC(=O)CC(CC(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C8H7F7O4/c9-6(10,7(11,12)8(13,14)15)2-3(5(18)19)1-4(16)17/h3H,1-2H2,(H,16,17)(H,18,19)

>  <MOLECULAR_FORMULA>
C8H7F7O4

>  <AVERAGE_MASS>
300.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.023255846

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentanoyl)cyclopentan-1-one
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    2.2710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    3.3501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    1.1167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    3.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    4.3162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    5.5082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    3.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    5.3952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    6.9636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    4.9812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415    5.9348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013    3.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    7.5408   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8959    5.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    3.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentanoyl)cyclopentan-1-one

>  <INPUT>
DTXSID40895992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895992

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentanoyl)cyclopentan-1-one

>  <CASRN>
347361-45-9

>  <INCHIKEY>
PFZDTHHLJUIBOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentanoyl)cyclopentan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1CCCC1=O

>  <INCHI_STRING>
InChI=1/C10H7F9O2/c11-7(12,6(21)4-2-1-3-5(4)20)8(13,14)9(15,16)10(17,18)19/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C10H7F9O2

>  <AVERAGE_MASS>
330.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
330.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)oxirane
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.9466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.7026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -2.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.0115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -2.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.6681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.7529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -4.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -1.3592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -2.5916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896   -1.1979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843   -2.5225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)oxirane

>  <INPUT>
DTXSID60379709

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379709

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)oxirane

>  <CASRN>
81190-28-5

>  <INCHIKEY>
WUKHWLIEBSRTRH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1S/C7H5F9O/c8-4(9,1-3-2-17-3)5(10,11)6(12,13)7(14,15)16/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C7H5F9O

>  <AVERAGE_MASS>
276.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)cyclohexan-1-one
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.8829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.2931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.9396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -0.5671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -3.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -2.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -1.2137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980   -3.8225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8623   -3.2327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017   -1.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -4.4690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2348   -3.8792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0742   -2.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5883   -5.1156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6073   -4.5257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9797   -3.6864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6753   -5.9549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0478   -6.6015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390   -6.6015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4203   -5.7621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1158   -8.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -8.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8795   -8.6772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)cyclohexan-1-one

>  <INPUT>
DTXSID40456002

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40456002

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)cyclohexan-1-one

>  <CASRN>
141478-89-9

>  <INCHIKEY>
ZSCSEYRTJFTOQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)cyclohexan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1CCCCC1=O

>  <INCHI_STRING>
InChI=1S/C13H9F13O2/c14-8(15,7(28)5-3-1-2-4-6(5)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,1-4H2

>  <MOLECULAR_FORMULA>
C13H9F13O2

>  <AVERAGE_MASS>
444.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
444.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxirane
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.6936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.9651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    0.0231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -2.6356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.0692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.6705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -3.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -2.7396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -1.3409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -3.9996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -3.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935   -2.0460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445   -4.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -4.1152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2651   -2.7165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045   -5.3752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -4.7741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135   -3.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -6.0341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799   -5.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -6.9241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -8.1841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -8.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxirane

>  <INPUT>
DTXSID00895650

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895650

>  <PREFERRED_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxirane

>  <CASRN>
20084-49-5

>  <INCHIKEY>
NTCFPSIOLPOKNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C10H5F15O/c11-4(12,1-3-2-26-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C10H5F15O

>  <AVERAGE_MASS>
426.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.010087226

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2,4-Di-tert-pentylphenoxy)-3'-hydroxy-4'-[(5H-perfluorovaleryl)amino]hexananilide
Actelion Java MolfileCreator 1.0

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -2.8518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -2.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -3.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -1.2833   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.5517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.5444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.2833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.4537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -1.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.1537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -3.4869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -1.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -3.4092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.4278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -1.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -4.1869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -3.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -4.0573   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -3.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -1.5685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -3.9277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738   -5.3535   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0441   -3.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663   -6.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144   -3.7980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -7.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367   -5.2239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5848   -2.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -8.2571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404   -8.2571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5070   -5.9239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7773   -3.6554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292   -7.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4627   -9.7608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -7.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -8.9571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6218   -8.1275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330  -10.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8921   -7.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5440   -9.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8921   -8.8275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8143   -5.7165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 44 47  1  0  0  0  0
 21 22  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2,4-Di-tert-pentylphenoxy)-3'-hydroxy-4'-[(5H-perfluorovaleryl)amino]hexananilide

>  <INPUT>
DTXSID30880958

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880958

>  <PREFERRED_NAME>
2-(2,4-Di-tert-pentylphenoxy)-3'-hydroxy-4'-[(5H-perfluorovaleryl)amino]hexananilide

>  <CASRN>
72494-14-5

>  <INCHIKEY>
YQTBVQGDWOBHRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{3-hydroxy-4-[(2,2,3,3,4,4,5,5-octafluoropentanoyl)amino]phenyl}hexanamide

>  <SMILES>
CCCCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(=O)NC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(O)=C1

>  <INCHI_STRING>
InChI=1/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)

>  <MOLECULAR_FORMULA>
C33H42F8N2O4

>  <AVERAGE_MASS>
682.696

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.301683144

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -2.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -5.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -6.8448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -5.5285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -6.3308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -5.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.9238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -6.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -7.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -4.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -7.5719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <INPUT>
DTXSID10663105

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10663105

>  <PREFERRED_NAME>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <CASRN>
16005-49-5

>  <INCHIKEY>
NNJIYASXBPPIGU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3,3-heptafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C5BrF11O/c6-2(8,9)5(16,17)18-1(7,3(10,11)12)4(13,14)15

>  <MOLECULAR_FORMULA>
C5BrF11O

>  <AVERAGE_MASS>
364.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.895687

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3-hexafluoro-3-(pentafluoroethoxy)propane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.4245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.6231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    3.0091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    2.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.3871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.4620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.5369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.0601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -0.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    3.6583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    2.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    3.3587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.9115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -0.9115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -2.4347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -3.1589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551   -1.7730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -4.3950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -4.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -2.4971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -5.1191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3-hexafluoro-3-(pentafluoroethoxy)propane

>  <INPUT>
DTXSID20896487

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896487

>  <PREFERRED_NAME>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3-hexafluoro-3-(pentafluoroethoxy)propane

>  <CASRN>
1482416-44-3

>  <INCHIKEY>
CGHGTHHVJHGUNI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,1,1,2,3,3-hexafluoro-3-(pentafluoroethoxy)propane

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

>  <INCHI_STRING>
InChI=1/C7BrF15O2/c8-2(10,11)6(20,21)24-1(9,3(12,13)14)5(18,19)25-7(22,23)4(15,16)17

>  <MOLECULAR_FORMULA>
C7BrF15O2

>  <AVERAGE_MASS>
480.955

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.884215

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2-Chloro-1,1,2-trifluoro-2-iodoethoxy)-1,1,1,2,3,3,3-heptafluoropropane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.7072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.6462   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -1.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.1216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.6215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -0.0610   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.0122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    0.0854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -1.4022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.5729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -2.8166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -1.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -2.5240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    3.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    1.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940    1.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2-Chloro-1,1,2-trifluoro-2-iodoethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <INPUT>
DTXSID00896561

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896561

>  <PREFERRED_NAME>
2-(2-Chloro-1,1,2-trifluoro-2-iodoethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <CASRN>
16031-04-2

>  <INCHIKEY>
QQZFVLFYMUODCG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2-Chloro-1,1,2-trifluoro-2-iodoethoxy)-1,1,1,2,3,3,3-heptafluoropropane

>  <SMILES>
FC(F)(F)C(F)(OC(F)(F)C(F)(Cl)I)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5ClF10IO/c6-2(8,17)5(15,16)18-1(7,3(9,10)11)4(12,13)14

>  <MOLECULAR_FORMULA>
C5ClF10IO

>  <AVERAGE_MASS>
428.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.85227

>  <MOL_FILE>
MOL_FILE

$$$$
2-(2-Iodoethyl)perfluoropropane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.1842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -3.4269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -4.6696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -2.6109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -4.1549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.7950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -3.8537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -4.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -2.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -5.3976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-(2-Iodoethyl)perfluoropropane

>  <INPUT>
DTXSID70348047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70348047

>  <PREFERRED_NAME>
2-(2-Iodoethyl)perfluoropropane

>  <CASRN>
99324-96-6

>  <INCHIKEY>
NRVDKMYDLZBFEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)butane

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

>  <INCHI_STRING>
InChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2

>  <MOLECULAR_FORMULA>
C5H4F7I

>  <AVERAGE_MASS>
323.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.92459

>  <MOL_FILE>
MOL_FILE

$$$$
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfinyl)ethan-1-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    0.8379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.1925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.1925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    1.0304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.4006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -0.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    1.8684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.2386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.6341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    2.7063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    4.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.4721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    3.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    4.3822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    2.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    4.9144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfinyl)ethan-1-ol

>  <INPUT>
DTXSID10582322

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10582322

>  <PREFERRED_NAME>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfinyl)ethan-1-ol

>  <CASRN>
917966-97-3

>  <INCHIKEY>
XBIGHPJVWBVBPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfinyl)ethan-1-ol

>  <SMILES>
OCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9O2S/c9-5(10,1-3-20(19)4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2

>  <MOLECULAR_FORMULA>
C8H9F9O2S

>  <AVERAGE_MASS>
340.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.017954171

>  <MOL_FILE>
MOL_FILE

$$$$
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propane-1,3-diol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -0.6779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.3908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.0234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.6647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -2.0687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -3.3426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -2.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -1.3324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -4.0205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -3.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -4.8970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -5.5749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -7.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -4.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7773   -7.7137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213   -5.3996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propane-1,3-diol

>  <INPUT>
DTXSID30895269

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895269

>  <PREFERRED_NAME>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propane-1,3-diol

>  <CASRN>
152220-76-3

>  <INCHIKEY>
FTUOFEXYTAPMKP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propane-1,3-diol

>  <SMILES>
OCC(CO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F9O2/c10-6(11,2-1-5(3-19)4-20)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2

>  <MOLECULAR_FORMULA>
C9H11F9O2

>  <AVERAGE_MASS>
322.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.061533061

>  <MOL_FILE>
MOL_FILE

$$$$
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic Acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    0.8178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    2.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.6356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    3.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    3.8500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    1.2078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    3.2712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    2.5541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735    3.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    2.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646    3.4725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436    1.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8891    5.0830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102    2.7554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.4781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8891    0.4781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic Acid

>  <INPUT>
DTXSID90379272

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379272

>  <PREFERRED_NAME>
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic Acid

>  <CASRN>
244022-64-8

>  <INCHIKEY>
CGCPPBXAEGMASM-UHFFFAOYSA-N

>  <IUPAC_NAME>
(4,4,5,5,6,6,6-Heptafluorohexyl)propanedioic acid

>  <SMILES>
OC(=O)C(CCCC(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)

>  <MOLECULAR_FORMULA>
C9H9F7O4

>  <AVERAGE_MASS>
314.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.038905911

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Butyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.4175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.5567   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.4845   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.3454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    1.8325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    2.6907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -1.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.7887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -2.6907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    3.3170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    4.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -3.1083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -2.1340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -4.0361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    3.6650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    5.3815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -4.4536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -3.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -5.3815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    5.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    6.8660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -5.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -4.8248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -6.7268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    6.3557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.4975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -7.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -6.1701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -8.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    6.9820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -8.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -7.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -9.4176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536  -10.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -9.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -8.8609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Butyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID9071393

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9071393

>  <PREFERRED_NAME>
2-(Butyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl acrylate

>  <CASRN>
68298-60-2

>  <INCHIKEY>
ZGQOMXKQOOGSHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCCCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H16F15NO4S/c1-3-5-6-32(7-8-36-9(33)4-2)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h4H,2-3,5-8H2,1H3

>  <MOLECULAR_FORMULA>
C16H16F15NO4S

>  <AVERAGE_MASS>
603.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.056051618

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Difluoroiodomethyl)-1,1,1,2,3,3,3-heptafluoropropane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -1.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.4956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.8746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -2.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -4.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -5.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -4.2375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -4.2375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.2143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -3.9402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Difluoroiodomethyl)-1,1,1,2,3,3,3-heptafluoropropane

>  <INPUT>
DTXSID80880165

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880165

>  <PREFERRED_NAME>
2-(Difluoroiodomethyl)-1,1,1,2,3,3,3-heptafluoropropane

>  <CASRN>
1542-18-3

>  <INCHIKEY>
YXIILCMWJHESKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3-Hexafluoro-3-iodo-2-(trifluoromethyl)propane

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

>  <INCHI_STRING>
InChI=1S/C4F9I/c5-1(2(6,7)8,3(9,10)11)4(12,13)14

>  <MOLECULAR_FORMULA>
C4F9I

>  <AVERAGE_MASS>
345.934

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.8901

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.2686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -2.5132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.2087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.0957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -2.4055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    0.1077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -2.3098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    1.4361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.1795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -2.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -3.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -3.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -3.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -5.2778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  6  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane

>  <INPUT>
DTXSID00884887

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00884887

>  <PREFERRED_NAME>
2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane

>  <CASRN>
17256-52-9

>  <INCHIKEY>
RFJVDJWCXSPUBY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Difluoromethylidene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane

>  <SMILES>
FC(F)=C1OC(F)(F)C(F)(O1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5F8O2/c6-1(7)2-14-3(8,4(9,10)11)5(12,13)15-2

>  <MOLECULAR_FORMULA>
C5F8O2

>  <AVERAGE_MASS>
244.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Ethyl((1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl)amino)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.7082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -1.2087   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.3553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.1355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -2.4175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    2.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    3.5041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    2.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    4.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.2930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    4.8594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    3.3698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    5.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    1.6483   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    4.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    6.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    6.7763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    3.0035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.4419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    0.9523   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Ethyl((1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl)amino)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID8070883

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070883

>  <PREFERRED_NAME>
2-(Ethyl((1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl)amino)ethyl dihydrogen phosphate

>  <CASRN>
67939-89-3

>  <INCHIKEY>
QYPFYWKDTABJCJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F9NO6PS/c1-2-18(3-4-24-25(19,20)21)26(22,23)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3,(H2,19,20,21)

>  <MOLECULAR_FORMULA>
C8H11F9NO6PS

>  <AVERAGE_MASS>
451.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
450.990098717

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Ethyl((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulphonyl)amino)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4111   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.0866   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.4483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -1.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    1.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -1.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    0.2228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.8965   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    0.2971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    2.9708   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    1.8815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -1.1264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221    0.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    1.5473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    3.0450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    4.5428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -1.0521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963    1.9558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4941    0.4456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    4.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960    4.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    5.8549   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    5.9415   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094    7.2289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    7.5012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632    4.5057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8733    6.0158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    7.3031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    7.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    4.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092    6.0901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    7.6621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    4.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7451    6.1644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    7.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1810    6.2386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067    7.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067    4.8027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6168    6.3129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426    4.8770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426    7.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0403    6.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Ethyl((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulphonyl)amino)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID8070881

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070881

>  <PREFERRED_NAME>
2-(Ethyl((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulphonyl)amino)ethyl dihydrogen phosphate

>  <CASRN>
67939-87-1

>  <INCHIKEY>
RJFPABCSTACHQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H19F22N2O8PS2/c1-3-41(52(45,46)17(37,38)13(27,28)9(19,20)11(23,24)15(31,32)33)5-7-49-51(43,44)50-8-6-42(4-2)53(47,48)18(39,40)14(29,30)10(21,22)12(25,26)16(34,35)36/h3-8H2,1-2H3,(H,43,44)

>  <MOLECULAR_FORMULA>
C18H19F22N2O8PS2

>  <AVERAGE_MASS>
904.41

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
903.996914512

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.0738   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    1.4397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.1444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.7227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -1.2797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    0.2215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    4.1714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.7965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    5.5372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.1320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.8703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    0.3691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    5.6110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    6.9030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    8.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    6.9769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethyl methacrylate

>  <INPUT>
DTXSID0070869

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0070869

>  <PREFERRED_NAME>
2-(Ethyl((nonafluorobutyl)sulphonyl)amino)ethyl methacrylate

>  <CASRN>
67939-33-7

>  <INCHIKEY>
DSOQNQBWSKFGJG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H14F9NO4S/c1-4-22(5-6-26-8(23)7(2)3)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2,4-6H2,1,3H3

>  <MOLECULAR_FORMULA>
C12H14F9NO4S

>  <AVERAGE_MASS>
439.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.049982576

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.0739   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -1.1462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    1.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.3557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.1479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    2.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.2817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -2.2923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -1.2078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    1.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -2.2184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -1.1338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    1.8733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481    0.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357   -0.8504   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357   -3.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -1.0599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    1.9472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7132   -3.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    2.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037   -0.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073    0.5176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID6062048

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6062048

>  <PREFERRED_NAME>
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl acrylate

>  <CASRN>
1893-52-3

>  <INCHIKEY>
QJRQXQMZXHXNPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F13NO4S/c1-3-7(28)31-6-5-27(4-2)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C13H12F13NO4S

>  <AVERAGE_MASS>
525.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
525.027945163

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    1.3822   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.2328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    0.8094   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -0.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.4032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    0.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.6724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -1.4195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    3.2126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -1.3448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -2.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -2.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    4.8065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.7471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -3.3621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -2.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    5.6159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -1.4693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -4.0843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638   -3.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    4.9061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    7.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -2.1791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -4.7940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -4.2711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    8.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    8.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -5.5038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   -2.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293   -4.9808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate

>  <INPUT>
DTXSID8070839

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070839

>  <PREFERRED_NAME>
2-(Ethyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate

>  <CASRN>
67906-70-1

>  <INCHIKEY>
HCLVYCJMWIGREO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F13NO4S/c1-4-28(5-6-32-8(29)7(2)3)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h2,4-6H2,1,3H3

>  <MOLECULAR_FORMULA>
C14H14F13NO4S

>  <AVERAGE_MASS>
539.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.043595228

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptadecafluorooctyl)butane-1,4-diol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -4.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -4.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -5.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -5.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -7.2583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -7.1832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -7.1832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -8.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -8.6349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -8.6349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256  -10.1617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261  -10.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274  -10.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007  -11.6133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510  -11.5382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025  -11.5382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758  -13.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631  -13.7783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649  -13.7783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -15.2300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400  -15.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291  -15.9433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptadecafluorooctyl)butane-1,4-diol

>  <INPUT>
DTXSID90895563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895563

>  <PREFERRED_NAME>
2-(Heptadecafluorooctyl)butane-1,4-diol

>  <CASRN>
135440-42-5

>  <INCHIKEY>
HHXFCKYGOIQRBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptadecafluorooctyl)butane-1,4-diol

>  <SMILES>
OCCC(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H9F17O2/c13-5(14,4(3-31)1-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30-31H,1-3H2

>  <MOLECULAR_FORMULA>
C12H9F17O2

>  <AVERAGE_MASS>
508.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
508.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptadecafluorooctyl)thiophene
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.3410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.4870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -1.2679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    2.5601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    2.5601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    4.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    4.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    4.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    5.6079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    5.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    5.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    7.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    7.2416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    7.2416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    8.7289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    8.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    8.8020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   10.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   10.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   10.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   11.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   11.9230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   11.9230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   13.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   14.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   13.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   13.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptadecafluorooctyl)thiophene

>  <INPUT>
DTXSID40895972

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895972

>  <PREFERRED_NAME>
2-(Heptadecafluorooctyl)thiophene

>  <CASRN>
80791-16-8

>  <INCHIKEY>
JEHFODHLGGKHGC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptadecafluorooctyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CS1

>  <INCHI_STRING>
InChI=1S/C12H3F17S/c13-5(14,4-2-1-3-30-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H

>  <MOLECULAR_FORMULA>
C12H3F17S

>  <AVERAGE_MASS>
502.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.968400042

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -2.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -3.4258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -2.9094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -2.0907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -4.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.4786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -2.8212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -5.1009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -5.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -4.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -6.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526   -5.0127   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -4.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene

>  <INPUT>
DTXSID20895975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895975

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene

>  <CASRN>
1422444-58-3

>  <INCHIKEY>
BNKPDMYYQVYLGE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1,3,5-trimethoxybenzene

>  <SMILES>
COC1=CC(OC)=C(C(OC)=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F7O3/c1-20-6-4-7(21-2)9(8(5-6)22-3)10(13,14)11(15,16)12(17,18)19/h4-5H,1-3H3

>  <MOLECULAR_FORMULA>
C12H11F7O3

>  <AVERAGE_MASS>
336.206

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.059641355

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1,3-dioxolane
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -6.6615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -6.6615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -8.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -8.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1,3-dioxolane

>  <INPUT>
DTXSID30895486

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895486

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1,3-dioxolane

>  <CASRN>
109799-66-8

>  <INCHIKEY>
MTUYJNFDNUPNFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1,3-dioxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1OCCO1

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c7-4(8,3-14-1-2-15-3)5(9,10)6(11,12)13/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1,4-dimethoxybenzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -0.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -2.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -2.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -3.4360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.7832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -2.9181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -4.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   -2.8296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -5.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -4.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -6.5814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -7.3141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1,4-dimethoxybenzene

>  <INPUT>
DTXSID70895925

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895925

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1,4-dimethoxybenzene

>  <CASRN>
80790-98-3

>  <INCHIKEY>
LZEJFINVPVDRLW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1,4-dimethoxybenzene

>  <SMILES>
COC1=CC=C(OC)C(=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F7O2/c1-19-6-3-4-8(20-2)7(5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C11H9F7O2

>  <AVERAGE_MASS>
306.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -2.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -4.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -4.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -6.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -6.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -5.7113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -7.9783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -7.9783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -6.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -8.6922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -8.6922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene

>  <INPUT>
DTXSID80832341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80832341

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene

>  <CASRN>
87461-66-3

>  <INCHIKEY>
KFGDTOWBJNZWTA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene

>  <SMILES>
COC1=C(C=C(C)C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F7O/c1-6-3-4-8(19-2)7(5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C11H9F7O

>  <AVERAGE_MASS>
290.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -1.3583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.3583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.8648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -2.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -4.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -4.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -4.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -5.7297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -6.5200   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -6.5200   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -7.8783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -5.9643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -7.8783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -6.8781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -4.4208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667   -6.3224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -3.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -4.7789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 14 16  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole

>  <INPUT>
DTXSID60896062

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896062

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole

>  <CASRN>
1069085-53-5

>  <INCHIKEY>
AUVJDWOHCOSIOS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NCCN1C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H9F7N2/c13-10(14,11(15,16)12(17,18)19)9-20-6-7-21(9)8-4-2-1-3-5-8/h1-5H,6-7H2

>  <MOLECULAR_FORMULA>
C12H9F7N2

>  <AVERAGE_MASS>
314.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.065395439

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-1H-benzimidazole
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.3285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -1.2560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    1.6908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    0.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -1.1835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    1.7632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    0.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891   -0.8092   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891    1.5338   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5504   -0.2657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5504    1.1352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8910   -0.9541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8910    1.9202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2315   -0.1812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2315    1.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-1H-benzimidazole

>  <INPUT>
DTXSID70325611

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70325611

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-1H-benzimidazole

>  <CASRN>
559-37-5

>  <INCHIKEY>
VZEYKZFVOPCTLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1H-benzimidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2N1

>  <INCHI_STRING>
InChI=1S/C10H5F7N2/c11-8(12,9(13,14)10(15,16)17)7-18-5-3-1-2-4-6(5)19-7/h1-4H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H5F7N2

>  <AVERAGE_MASS>
286.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-3-phenylquinoxaline
Actelion Java MolfileCreator 1.0

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -0.6708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.9315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.7286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.3416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -2.6023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -2.0124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -3.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -2.6948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -1.8390   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -4.1521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -2.5098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -4.8345   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -4.8345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247   -1.6539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -6.2918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -3.9786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553   -4.6379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0854   -2.3479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -6.9626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -4.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -3.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -6.1067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 15 17  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-3-phenylquinoxaline

>  <INPUT>
DTXSID30896130

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896130

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-3-phenylquinoxaline

>  <CASRN>
69492-70-2

>  <INCHIKEY>
YSCIJIDFVAKDBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-3-phenylquinoxaline

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=C(N=C2C=CC=CC2=N1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C17H9F7N2/c18-15(19,16(20,21)17(22,23)24)14-13(10-6-2-1-3-7-10)25-11-8-4-5-9-12(11)26-14/h1-9H

>  <MOLECULAR_FORMULA>
C17H9F7N2

>  <AVERAGE_MASS>
374.262

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
374.065395439

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-5-methoxy-1H-indole
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -1.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    0.2170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -1.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.7603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    0.2894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775    1.5312   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -0.8078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    1.1334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -0.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8747    1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8747   -0.9525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2130    1.2178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2130   -0.1688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5514   -0.8560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8897   -0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-5-methoxy-1H-indole

>  <INPUT>
DTXSID60724351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60724351

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-5-methoxy-1H-indole

>  <CASRN>
923569-79-3

>  <INCHIKEY>
ASWZKBOTOHYLHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-5-methoxy-1H-indole

>  <SMILES>
COC1=CC2=C(NC(=C2)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H8F7NO/c1-21-7-2-3-8-6(4-7)5-9(20-8)10(13,14)11(15,16)12(17,18)19/h2-5,20H,1H3

>  <MOLECULAR_FORMULA>
C12H8F7NO

>  <AVERAGE_MASS>
315.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)-9H-purin-6-amine
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.3251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    0.0349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -2.5456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -1.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.2082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -2.6502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -4.0683   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999   -1.8482   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696   -4.7309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599   -2.5107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -6.1490   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296   -3.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6477   -1.9877   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7175   -4.3008   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6009   -3.1268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)-9H-purin-6-amine

>  <INPUT>
DTXSID80896084

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896084

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)-9H-purin-6-amine

>  <CASRN>
147916-77-6

>  <INCHIKEY>
MCMWZMDUNMGXKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-9H-purin-6-amine

>  <SMILES>
NC1=C2N=CNC2=NC(=N1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F7N5/c9-6(10,7(11,12)8(13,14)15)5-19-3(16)2-4(20-5)18-1-17-2/h1H,(H3,16,17,18,19,20)

>  <MOLECULAR_FORMULA>
C8H4F7N5

>  <AVERAGE_MASS>
303.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.03549229

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)cyclohexan-1-one
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.3767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.3767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -2.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -2.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -4.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -4.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -6.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -6.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -5.7197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -7.9850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -7.9850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -8.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)cyclohexan-1-one

>  <INPUT>
DTXSID50540603

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50540603

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)cyclohexan-1-one

>  <CASRN>
61282-91-5

>  <INCHIKEY>
GIKZDAQXHSEHMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)cyclohexan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1CCCCC1=O

>  <INCHI_STRING>
InChI=1S/C9H9F7O/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5H,1-4H2

>  <MOLECULAR_FORMULA>
C9H9F7O

>  <AVERAGE_MASS>
266.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
266.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)oxirane
Actelion Java MolfileCreator 1.0

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -2.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -4.2924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -7.0661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -7.0661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)oxirane

>  <INPUT>
DTXSID60895292

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895292

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)oxirane

>  <CASRN>
51035-20-2

>  <INCHIKEY>
LTJNLPWVUOGYDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1CO1

>  <INCHI_STRING>
InChI=1/C5H3F7O/c6-3(7,2-1-13-2)4(8,9)5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)pyridine-4-carboxylic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.8542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.8542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -4.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -4.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -4.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -5.8600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -6.5798   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -6.5798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -8.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -8.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -8.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -8.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459  -10.2297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -7.9438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)pyridine-4-carboxylic acid

>  <INPUT>
DTXSID80895976

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895976

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)pyridine-4-carboxylic acid

>  <CASRN>
20897-65-8

>  <INCHIKEY>
UIVKNBKEEUUPPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)pyridine-4-carboxylic acid

>  <SMILES>
OC(=O)C1=CC=NC(=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)5-3-4(6(18)19)1-2-17-5/h1-3H,(H,18,19)

>  <MOLECULAR_FORMULA>
C9H4F7NO2

>  <AVERAGE_MASS>
291.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)pyrimidine
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.5540   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -6.5540   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -8.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -8.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -8.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)pyrimidine

>  <INPUT>
DTXSID90895548

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895548

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)pyrimidine

>  <CASRN>
133391-64-7

>  <INCHIKEY>
MMBORSWNOGXQSF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)pyrimidine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC=CC=N1

>  <INCHI_STRING>
InChI=1S/C7H3F7N2/c8-5(9,4-15-2-1-3-16-4)6(10,11)7(12,13)14/h1-3H

>  <MOLECULAR_FORMULA>
C7H3F7N2

>  <AVERAGE_MASS>
248.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
248.018445246

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Heptafluoropropyl)quinoline
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.6244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    3.0113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    2.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.2120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    3.8360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    3.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    2.5240   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    4.8481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    3.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    5.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    4.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    2.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    5.7477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8961    3.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211    5.0230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Heptafluoropropyl)quinoline

>  <INPUT>
DTXSID30895704

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895704

>  <PREFERRED_NAME>
2-(Heptafluoropropyl)quinoline

>  <CASRN>
57702-79-1

>  <INCHIKEY>
ZZWHWQWPKGQWJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)quinoline

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C2C=CC=CC2=N1

>  <INCHI_STRING>
InChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)9-6-5-7-3-1-2-4-8(7)20-9/h1-6H

>  <MOLECULAR_FORMULA>
C12H6F7N

>  <AVERAGE_MASS>
297.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecyl)sulphonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -1.2224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.3706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.8026   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.7162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.3831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    0.1729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    1.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530    0.9755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    0.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    3.0623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    2.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271    2.5560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2236    0.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    1.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    3.8649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5942    1.0619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    2.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    4.6675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    4.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.8770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    5.4701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    4.9021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956    3.6796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769    6.2727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    5.7047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    4.4823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    7.0753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    6.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9405    5.2849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217    7.8779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468    7.3099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1629    6.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442    8.6805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6692    8.1125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3854    6.8901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8666    9.4831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916    8.9151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6078    7.6927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0890   10.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141    9.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8302    8.4953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3114   11.0883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3365   10.5203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0527    9.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5339   11.8909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5589   11.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2627   10.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7563   12.6935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7814   12.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0038   12.9282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4975   10.9031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9787   13.4962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecyl)sulphonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID8071726

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8071726

>  <PREFERRED_NAME>
2-(Methyl((2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecyl)sulphonyl)amino)ethyl acrylate

>  <CASRN>
68758-56-5

>  <INCHIKEY>
KSRNSIIMBGIEPL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H12F33NO4S/c1-3-7(58)61-5-4-57(2)62(59,60)6-8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)20(48,49)21(50,51)22(52,53)23(54,55)56/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C23H12F33NO4S

>  <AVERAGE_MASS>
1025.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1024.996008423

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.2184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.7999   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.9199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.8861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -2.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -2.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.1723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -3.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -2.8429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.9722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -4.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -1.4768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -3.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    2.5475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.2584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -4.7751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6303   -2.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1964   -4.2705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.0584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4826   -5.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963   -2.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5624   -4.9843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9285   -5.6981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8486   -6.2027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3624   -3.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID1071080

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071080

>  <PREFERRED_NAME>
2-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)ethyl acrylate

>  <CASRN>
68084-62-8

>  <INCHIKEY>
BEYGZFVOTUDDJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F15NO4S/c1-3-6(30)33-5-4-29(2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C13H10F15NO4S

>  <AVERAGE_MASS>
561.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
561.009101425

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.2222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.3704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.8025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.7037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    2.3827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.9259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.4074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -2.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -2.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.1975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -3.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -2.8148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    0.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -4.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -1.4445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519   -3.5185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.5679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.2840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482   -4.7408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6544   -2.1482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2223   -4.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556    1.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   -1.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5186   -5.4445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0248   -2.8519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5927   -4.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9630   -5.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -6.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3951   -3.5679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl methacrylate

>  <INPUT>
DTXSID3070888

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3070888

>  <PREFERRED_NAME>
2-(Methyl((pentadecafluoroheptyl)sulphonyl)amino)ethyl methacrylate

>  <CASRN>
67939-96-2

>  <INCHIKEY>
RZDRSPQHQWHCKI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H12F15NO4S/c1-6(2)7(31)34-5-4-30(3)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C14H12F15NO4S

>  <AVERAGE_MASS>
575.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
575.024751489

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((perfluorohexyl)methylsulfonyl)amino)ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.2275   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.3763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.7067   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    0.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.6862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    1.4754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.1283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.6075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    2.4921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.7687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -1.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    4.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.0620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.5417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -2.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    4.8851   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    4.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -0.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -3.2484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648   -2.7277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    6.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -1.3515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   -3.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923   -3.4344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -4.6619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -2.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   -4.1412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((perfluorohexyl)methylsulfonyl)amino)ethyl 2-propenoate

>  <INPUT>
DTXSID9070377

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070377

>  <PREFERRED_NAME>
2-(Methyl((perfluorohexyl)methylsulfonyl)amino)ethyl 2-propenoate

>  <CASRN>
66008-70-6

>  <INCHIKEY>
JERPDWBDDQYOBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F13NO4S/c1-3-7(28)31-5-4-27(2)32(29,30)6-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C13H12F13NO4S

>  <AVERAGE_MASS>
525.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
525.027945163

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.5990   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.0750   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.1618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.6740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    0.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.3986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    1.7490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    0.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -3.6353   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.2243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    1.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    0.2998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -4.8721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -1.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    1.8989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    0.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -4.7971   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -6.1088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707   -1.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    1.9738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    0.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -7.3456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -6.0339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198   -0.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    2.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1439    0.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate

>  <INPUT>
DTXSID6070512

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6070512

>  <PREFERRED_NAME>
2-(Methyl((tridecafluorohexyl)sulphonyl)amino)ethyl methacrylate

>  <CASRN>
67584-61-6

>  <INCHIKEY>
MVZJFKDUUZOQFM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F13NO4S/c1-6(2)7(28)31-5-4-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C13H12F13NO4S

>  <AVERAGE_MASS>
525.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
525.027945163

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.2206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.3685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8014   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    2.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -1.4178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.8877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -2.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.1329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    0.1726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -3.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -0.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -2.8480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -4.0686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -1.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426   -3.5631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    2.5521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    0.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2112   -4.2782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -4.7837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440   -2.1946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID2070508

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070508

>  <PREFERRED_NAME>
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl acrylate

>  <CASRN>
67584-56-9

>  <INCHIKEY>
FZWFDJBZTLTRGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F11NO4S/c1-3-6(24)27-5-4-23(2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C11H10F11NO4S

>  <AVERAGE_MASS>
461.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.015488773

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4244   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.0867   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -1.1395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    1.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    1.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.3377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -1.0652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -1.2634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    0.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -2.2914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    1.8084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -1.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.3097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -2.2171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    1.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -1.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    0.3840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -0.8422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591   -3.4433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    1.9694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -1.0404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    0.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531   -4.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445   -3.3690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl methacrylate

>  <INPUT>
DTXSID1070511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1070511

>  <PREFERRED_NAME>
2-(Methyl((undecafluoropentyl)sulfonyl)amino)ethyl methacrylate

>  <CASRN>
67584-60-5

>  <INCHIKEY>
ADSKDYCFRLKFDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F11NO4S/c1-6(2)7(25)28-5-4-24(3)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C12H12F11NO4S

>  <AVERAGE_MASS>
475.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
475.031138837

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-((Perfluorooctyl)methylsulfonyl)-N-methylamino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.3636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -1.2162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.7985   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.3710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    0.8845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.1302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.8845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545    0.1720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.2481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -0.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    1.6830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    0.9705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.4668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    3.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    2.4815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918    2.5430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.2580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    1.2653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    3.8452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    3.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454    1.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    2.0639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    4.6437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134    4.0786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259    2.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026    5.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    4.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    6.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    3.6609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    5.6756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473    7.0392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584    4.4594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1620    6.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-((Perfluorooctyl)methylsulfonyl)-N-methylamino)ethyl acrylate

>  <INPUT>
DTXSID70880553

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880553

>  <PREFERRED_NAME>
2-(N-((Perfluorooctyl)methylsulfonyl)-N-methylamino)ethyl acrylate

>  <CASRN>
66008-69-3

>  <INCHIKEY>
PIINPBJRTIJQBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononane-1-sulfonyl)(methyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H12F17NO4S/c1-3-7(34)37-5-4-33(2)38(35,36)6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C15H12F17NO4S

>  <AVERAGE_MASS>
625.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.021557815

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-(1,1-dihydroperfluoropentadecylsulfonyl)-N-methylamino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.2213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.3693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.8019   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -0.7155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.3809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    0.8882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    1.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.8882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    0.1727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    2.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.3331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    1.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    3.0594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    0.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    2.4919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.5536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160    0.2591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    3.8613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    3.2938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5853    1.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    4.6631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    2.0725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490    4.0956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    5.4650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645    2.8744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703    4.8975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    6.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    3.6762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916    5.6994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    7.0687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071    4.4781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2129    6.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9284    5.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111    7.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    7.3031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1497    6.0818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6324    8.6724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6555    8.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587    6.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8536    9.4743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768    8.9068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5800    7.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0749   10.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981    9.7087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8013    8.4874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2962   11.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3194   10.5105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0349    9.2892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5407   11.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5175   11.8798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-(1,1-dihydroperfluoropentadecylsulfonyl)-N-methylamino)ethyl acrylate

>  <INPUT>
DTXSID20881277

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881277

>  <PREFERRED_NAME>
2-(N-(1,1-dihydroperfluoropentadecylsulfonyl)-N-methylamino)ethyl acrylate

>  <CASRN>
68758-55-4

>  <INCHIKEY>
VDZHRFMUCNLGTO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H12F29NO4S/c1-3-7(52)55-5-4-51(2)56(53,54)6-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C21H12F29NO4S

>  <AVERAGE_MASS>
925.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
925.002395771

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-(Perfluorobutylsulfonyl)-N-methylamino)ethanol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.7000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.5406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.0797   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    1.1156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -0.9031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -1.1289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.1594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    2.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.7399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -1.0891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    3.8251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    1.6469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    0.3453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    0.4649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -0.9031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-(Perfluorobutylsulfonyl)-N-methylamino)ethanol

>  <INPUT>
DTXSID0067848

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0067848

>  <PREFERRED_NAME>
2-(N-(Perfluorobutylsulfonyl)-N-methylamino)ethanol

>  <CASRN>
34454-97-2

>  <INCHIKEY>
DSRUAYIFDCHEEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H8F9NO3S

>  <AVERAGE_MASS>
357.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.008117763

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Butylperfluorooctanesulfonamido)ethyl acrylate
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.6974   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.3581   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.7953   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -1.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.3614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.4160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.4226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    3.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    0.8809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -1.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -3.1322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -3.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    4.7106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    0.1713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -2.8386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -4.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    5.5059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    0.9666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -4.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -5.5548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -6.0564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    4.8084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    7.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -5.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -6.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -7.2677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    7.8673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176   -6.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -7.9774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -8.4790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129   -7.6837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -9.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -9.6903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454  -10.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082   -8.8950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388  -10.3999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Butylperfluorooctanesulfonamido)ethyl acrylate

>  <INPUT>
DTXSID40861915

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40861915

>  <PREFERRED_NAME>
2-(N-Butylperfluorooctanesulfonamido)ethyl acrylate

>  <CASRN>
383-07-3

>  <INCHIKEY>
AQQNNAXBGPWALO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCCCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H16F17NO4S/c1-3-5-6-35(7-8-39-9(36)4-2)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4H,2-3,5-8H2,1H3

>  <MOLECULAR_FORMULA>
C17H16F17NO4S

>  <AVERAGE_MASS>
653.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
653.052857944

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Ethyl-N-(perfluorooctylsulfonyl)amino)ethyl acrylate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2159   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.3633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.7860   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    2.3581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -1.9283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    0.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.8720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.1565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -2.6406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -0.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -2.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    0.1597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -3.3530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -0.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -2.8494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.9580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -4.0653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -1.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -3.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    2.5301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -4.7777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -2.1985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -4.2741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.0440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4674   -5.4900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781   -2.9108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431   -4.9865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8307   -6.2024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3414   -3.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9064   -5.6865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2696   -6.3989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940   -6.9024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7047   -4.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Ethyl-N-(perfluorooctylsulfonyl)amino)ethyl acrylate

>  <INPUT>
DTXSID3059975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059975

>  <PREFERRED_NAME>
2-(N-Ethyl-N-(perfluorooctylsulfonyl)amino)ethyl acrylate

>  <CASRN>
423-82-5

>  <INCHIKEY>
ZAZJGBCGMUKZEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H12F17NO4S/c1-3-7(34)37-6-5-33(4-2)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C15H12F17NO4S

>  <AVERAGE_MASS>
625.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.021557815

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Ethylperfluorooctanesulfonamido)acetic acid
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -1.2342   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.3701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.6567   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.8379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.1812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -2.0835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -0.3963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    2.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.6871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.4756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.7402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.4529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    3.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    2.5364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.3623   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -1.9023   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    3.9065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    3.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    2.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    4.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    4.2122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392    2.9780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    5.5823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    5.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    3.8159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    6.4202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6395    5.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    4.6651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    7.2694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737    6.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080    7.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5192    5.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    8.1073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Ethylperfluorooctanesulfonamido)acetic acid

>  <INPUT>
DTXSID5062760

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5062760

>  <PREFERRED_NAME>
2-(N-Ethylperfluorooctanesulfonamido)acetic acid

>  <CASRN>
2991-50-6

>  <INCHIKEY>
CKRXVVGETMYFIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)glycine

>  <SMILES>
CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)

>  <MOLECULAR_FORMULA>
C12H8F17NO4S

>  <AVERAGE_MASS>
585.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.990257687

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Ethylperfluorooctanesulfonamido)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    1.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.7993   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    2.3732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.9305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    0.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.8853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    3.1725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.6437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -2.1396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.1721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -0.7747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -2.8528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    0.9591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -4.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589   -1.4879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.5660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    2.5331   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    0.2459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -4.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238   -2.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1894   -4.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214    1.0452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -1.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762   -5.4965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.9143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543   -4.9923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411   -6.2097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3536   -3.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192   -5.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2841   -6.4064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2060   -6.9106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7185   -4.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Ethylperfluorooctanesulfonamido)ethyl methacrylate

>  <INPUT>
DTXSID8059922

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059922

>  <PREFERRED_NAME>
2-(N-Ethylperfluorooctanesulfonamido)ethyl methacrylate

>  <CASRN>
376-14-7

>  <INCHIKEY>
DBCGADAHIXJHCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14F17NO4S/c1-4-34(5-6-38-8(35)7(2)3)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,4-6H2,1,3H3

>  <MOLECULAR_FORMULA>
C16H14F17NO4S

>  <AVERAGE_MASS>
639.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Methylperfluorobutanesulfonamido)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -1.2240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    0.8037   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.7048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    2.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.9288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.6677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -1.4219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -2.6459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.0495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -2.1390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.1731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -3.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.7666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897   -2.8561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.9768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -3.5732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -4.0802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -1.4837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    2.5594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    0.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    1.0633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -1.1746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Methylperfluorobutanesulfonamido)ethyl methacrylate

>  <INPUT>
DTXSID6070510

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6070510

>  <PREFERRED_NAME>
2-(N-Methylperfluorobutanesulfonamido)ethyl methacrylate

>  <CASRN>
67584-59-2

>  <INCHIKEY>
BEIWUHUHJDEMQO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F9NO4S/c1-6(2)7(22)25-5-4-21(3)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C11H12F9NO4S

>  <AVERAGE_MASS>
425.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.034332511

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Methylperfluorobutylsulfonamido)ethyl acrylate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.2223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.3705   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.8025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    2.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.9261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -1.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -2.6422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.0494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -2.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    0.1605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -3.3583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -2.8521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    0.9630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524   -3.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -4.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -1.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    2.5434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    0.2469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    1.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Methylperfluorobutylsulfonamido)ethyl acrylate

>  <INPUT>
DTXSID7070507

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070507

>  <PREFERRED_NAME>
2-(N-Methylperfluorobutylsulfonamido)ethyl acrylate

>  <CASRN>
67584-55-8

>  <INCHIKEY>
KEMCLRGAIUJRAN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C10H10F9NO4S

>  <AVERAGE_MASS>
411.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.018682447

>  <MOL_FILE>
MOL_FILE

$$$$
2-(N-Methylperfluorooctanesulfonamido)acetic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.2131   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.3602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.7965   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -0.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.3650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.9238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -1.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.6345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.4507   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    0.1716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.7720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -3.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406   -2.8429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -1.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -4.0560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008   -3.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5973   -2.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -4.7667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -4.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9574   -2.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -5.4774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5211   -4.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3176   -3.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -6.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8813   -5.6857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2414   -6.3964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6777   -4.3255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1705   -6.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2-(N-Methylperfluorooctanesulfonamido)acetic acid

>  <INPUT>
DTXSID10624392

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10624392

>  <PREFERRED_NAME>
2-(N-Methylperfluorooctanesulfonamido)acetic acid

>  <CASRN>
2355-31-9

>  <INCHIKEY>
QNDHIRFIMVNHBN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)-N-methylglycine

>  <SMILES>
CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)

>  <MOLECULAR_FORMULA>
C11H6F17NO4S

>  <AVERAGE_MASS>
571.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.974607622

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)-1-benzofuran
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    0.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.3923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.6961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -1.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.7721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.2278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.2404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    1.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    0.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.9240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    0.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.7848   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    1.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -0.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439    1.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970   -0.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    2.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0501   -0.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0501    1.3670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)-1-benzofuran

>  <INPUT>
DTXSID00895998

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895998

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)-1-benzofuran

>  <CASRN>
1608112-36-2

>  <INCHIKEY>
PIOPUHSIOSKTAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)-1-benzofuran

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2=CC=CC=C2O1

>  <INCHI_STRING>
InChI=1S/C12H5F9O/c13-9(14,10(15,16)11(17,18)12(19,20)21)8-5-6-3-1-2-4-7(6)22-8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9O

>  <AVERAGE_MASS>
336.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)-1-benzothiophene
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.5484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.2674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471   -0.1462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    2.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    1.3406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.9005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.6337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.0731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    1.4137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    2.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    2.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.4868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    0.0731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    3.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659    1.5599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7259    1.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391    0.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391    3.1199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4  6  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)-1-benzothiophene

>  <INPUT>
DTXSID00895993

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895993

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)-1-benzothiophene

>  <CASRN>
1608112-38-4

>  <INCHIKEY>
HRDRZDZAIJKOFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)-1-benzothiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2=CC=CC=C2S1

>  <INCHI_STRING>
InChI=1S/C12H5F9S/c13-9(14,10(15,16)11(17,18)12(19,20)21)8-5-6-3-1-2-4-7(6)22-8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9S

>  <AVERAGE_MASS>
352.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.996824802

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)-1H-indene
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    0.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.3923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.6961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -1.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.7721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.2278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.2404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    1.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    0.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.9240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    0.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    1.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.7848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439    1.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -0.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    2.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970   -0.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0501    1.3670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0501   -0.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)-1H-indene

>  <INPUT>
DTXSID80895693

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895693

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)-1H-indene

>  <CASRN>
1608112-37-3

>  <INCHIKEY>
QNHWEZZPPUDLOF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)-1H-indene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2=CC=CC=C2C1

>  <INCHI_STRING>
InChI=1S/C13H7F9/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C13H7F9

>  <AVERAGE_MASS>
334.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.040403692

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)-4H-1-benzopyran-4-one
Actelion Java MolfileCreator 1.0

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.4237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    2.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.6199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.0031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    2.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    3.8130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    3.2398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    2.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    4.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.0498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    3.3270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    5.6448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    4.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    6.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    5.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8690    3.4143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    8.0497   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026    4.2367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0278    5.8192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)-4H-1-benzopyran-4-one

>  <INPUT>
DTXSID60896123

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896123

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)-4H-1-benzopyran-4-one

>  <CASRN>
304877-96-1

>  <INCHIKEY>
YTRLZMSTOMYNQS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)-4H-1-benzopyran-4-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=O)C2=CC=CC=C2O1

>  <INCHI_STRING>
InChI=1S/C13H5F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-5-7(23)6-3-1-2-4-8(6)24-9/h1-5H

>  <MOLECULAR_FORMULA>
C13H5F9O2

>  <AVERAGE_MASS>
364.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)aniline
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -2.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -2.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -4.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -5.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -5.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -7.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -7.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -7.1592   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -9.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -9.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -10.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)aniline

>  <INPUT>
DTXSID80895633

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895633

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)aniline

>  <CASRN>
106877-28-5

>  <INCHIKEY>
WYDOVJUQQMYICO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)aniline

>  <SMILES>
NC1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F9N/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h1-4H,20H2

>  <MOLECULAR_FORMULA>
C10H6F9N

>  <AVERAGE_MASS>
311.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.035652664

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)benzoic acid
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -1.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.8892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -2.8145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.8145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -4.3338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -4.2591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -4.2591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -5.7784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -5.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -7.2230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -7.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -7.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -7.1234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -9.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -9.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -5.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -7.8333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978  -10.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)benzoic acid

>  <INPUT>
DTXSID40895917

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895917

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)benzoic acid

>  <CASRN>
14670-68-9

>  <INCHIKEY>
MEDOBAHFTUZUFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)benzoic acid

>  <SMILES>
OC(=O)C1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F9O2/c12-8(13,6-4-2-1-3-5(6)7(21)22)9(14,15)10(16,17)11(18,19)20/h1-4H,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H5F9O2

>  <AVERAGE_MASS>
340.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Nonafluorobutyl)thiophene
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    0.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -1.3491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    0.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.2755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    2.5756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.5756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    4.1454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    4.1454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    5.6417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    5.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    5.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    7.2116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    8.7815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    7.2852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    7.2852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Nonafluorobutyl)thiophene

>  <INPUT>
DTXSID50895680

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895680

>  <PREFERRED_NAME>
2-(Nonafluorobutyl)thiophene

>  <CASRN>
96721-81-2

>  <INCHIKEY>
KKXHYYMDJMMUQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CS1

>  <INCHI_STRING>
InChI=1S/C8H3F9S/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h1-3H

>  <MOLECULAR_FORMULA>
C8H3F9S

>  <AVERAGE_MASS>
302.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.981174738

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoro-(1-fluorosulfonyl-2-ethoxy)ethyl)acetic acid
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.7758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.7030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.2000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.3334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    2.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    0.6424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    3.4546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    4.0122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    4.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    5.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.6910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    4.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    5.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    2.7637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    4.2304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    5.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031    6.9092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456    5.6486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoro-(1-fluorosulfonyl-2-ethoxy)ethyl)acetic acid

>  <INPUT>
DTXSID90893382

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893382

>  <PREFERRED_NAME>
2-(Perfluoro-(1-fluorosulfonyl-2-ethoxy)ethyl)acetic acid

>  <CASRN>
363158-84-3

>  <INCHIKEY>
KFWNKOPEGRJQGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4-Tetrafluoro-4-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]butanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C6H3F9O5S/c7-3(8,1-2(16)17)4(9,10)20-5(11,12)6(13,14)21(15,18)19/h1H2,(H,16,17)

>  <MOLECULAR_FORMULA>
C6H3F9O5S

>  <AVERAGE_MASS>
358.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.955747838

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoro-11-methyldodecyl)ethyl propenoate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -1.4184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.3604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -2.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -3.5808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -3.5808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.4997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -4.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -2.7321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -4.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -2.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.1163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.6627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -1.9066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.1744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -1.0696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    1.5579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.0114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -0.2325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    2.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    1.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    0.6045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311    2.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940    4.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8938    1.4416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    3.5343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    4.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    2.2903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    4.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817    3.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820    5.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9630    5.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257    3.9644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    6.5918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070    6.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3699    7.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8696    4.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509    6.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6949    6.2314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9388    7.0685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1828    6.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1131    4.9642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268    7.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6707    6.5802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoro-11-methyldodecyl)ethyl propenoate

>  <INPUT>
DTXSID10880456

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880456

>  <PREFERRED_NAME>
2-(Perfluoro-11-methyldodecyl)ethyl propenoate

>  <CASRN>
52956-82-8

>  <INCHIKEY>
YVLOLDWQUHHGGU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Tetracosafluoro-13-(trifluoromethyl)tetradecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C18H7F27O2

>  <AVERAGE_MASS>
768.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
768.001489866

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoro-3-methylbutyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.1965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    2.7549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.5264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    3.7849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    3.5615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    4.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    3.3258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    5.0010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    5.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    2.3330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    4.3682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    3.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    5.1872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    4.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    5.2865   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    4.5667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    3.1272   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    5.3857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9400    6.9742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    4.6660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoro-3-methylbutyl)ethyl methacrylate

>  <INPUT>
DTXSID50379879

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379879

>  <PREFERRED_NAME>
2-(Perfluoro-3-methylbutyl)ethyl methacrylate

>  <CASRN>
65195-44-0

>  <INCHIKEY>
JTEKNLSWXJADLG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C11H9F11O2

>  <AVERAGE_MASS>
382.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.042689323

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoro-7-methyloctyl)ethanol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    1.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    2.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.1464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    2.7572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.5250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    3.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.5502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    4.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    3.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    5.1118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    2.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    4.3432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    3.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    5.7218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.1362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    3.9040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    6.5148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    5.9292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    4.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    7.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    6.7222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    5.4900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    8.1008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    7.5152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    6.2830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    8.8938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406    8.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728    7.6006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    8.3936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoro-7-methyloctyl)ethanol

>  <INPUT>
DTXSID20379886

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379886

>  <PREFERRED_NAME>
2-(Perfluoro-7-methyloctyl)ethanol

>  <CASRN>
31200-98-3

>  <INCHIKEY>
RRPJMPARBFYNMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F19O/c12-3(13,1-2-31)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h31H,1-2H2

>  <MOLECULAR_FORMULA>
C11H5F19O

>  <AVERAGE_MASS>
514.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
514.003699878

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoro-7-methyloctyl)ethyl iodide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.6971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -0.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    0.7452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -1.3101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142    0.0481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7911   -2.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -3.2213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -0.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1494   -2.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4522   -3.9184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306   -1.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076   -3.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -4.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2889   -2.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8658   -4.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2024   -2.5602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1687   -5.3127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2240   -4.7959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5269   -6.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0053   -6.0099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4260   -3.7862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7866   -7.2238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3636   -5.2286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3082   -7.2238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6280   -2.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8924   -4.2430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5606   -2.5842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoro-7-methyloctyl)ethyl iodide

>  <INPUT>
DTXSID70379891

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379891

>  <PREFERRED_NAME>
2-(Perfluoro-7-methyloctyl)ethyl iodide

>  <CASRN>
40678-31-7

>  <INCHIKEY>
PMGMHQUGBLUBQV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-10-iodo-2-(trifluoromethyl)decane

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

>  <INCHI_STRING>
InChI=1S/C11H4F19I/c12-3(13,1-2-31)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F19I

>  <AVERAGE_MASS>
624.027

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.90543

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorobutanyl)oct-2-ene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.1956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.6184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.0111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    2.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    1.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    3.8265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    3.2494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.0074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    4.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    4.0649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    3.3372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.6708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    4.1402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    3.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1785    4.2280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4206    3.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    4.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorobutanyl)oct-2-ene

>  <INPUT>
DTXSID50895281

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895281

>  <PREFERRED_NAME>
2-(Perfluorobutanyl)oct-2-ene

>  <CASRN>
113999-55-6

>  <INCHIKEY>
VWTHYYFOIOPGBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-5-methylundec-5-ene

>  <SMILES>
CCCCCC=C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H15F9/c1-3-4-5-6-7-8(2)9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H15F9

>  <AVERAGE_MASS>
330.238

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
330.10300395

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorobutyl)-1-ethanesulfonic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -1.2289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.7200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    1.3779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.3958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    3.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    4.5681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    4.0095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    2.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    5.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    4.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    6.1818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    3.5874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    5.6356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.0135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652    4.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    6.4425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorobutyl)-1-ethanesulfonic acid

>  <INPUT>
DTXSID30891564

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30891564

>  <PREFERRED_NAME>
2-(Perfluorobutyl)-1-ethanesulfonic acid

>  <CASRN>
757124-72-4

>  <INCHIKEY>
TXGIGTRUEITPSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)

>  <MOLECULAR_FORMULA>
C6H5F9O3S

>  <AVERAGE_MASS>
328.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.981568662

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorobutyl)ethanethiol
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -0.3251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    2.3193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.7341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    2.5361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    3.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    3.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004    4.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    2.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorobutyl)ethanethiol

>  <INPUT>
DTXSID40880388

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880388

>  <PREFERRED_NAME>
2-(Perfluorobutyl)ethanethiol

>  <CASRN>
34451-25-7

>  <INCHIKEY>
GQJXVHYUQPXZOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-thiol

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

>  <INCHI_STRING>
InChI=1S/C6H5F9S/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F9S

>  <AVERAGE_MASS>
280.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.996824802

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorobutyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.9710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -2.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -3.4113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -2.8933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -4.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -1.4909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.6135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049   -2.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -3.5250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -2.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308   -1.0866   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -3.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5082   -2.6027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorobutyl)ethyl acrylate

>  <INPUT>
DTXSID1068772

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1068772

>  <PREFERRED_NAME>
2-(Perfluorobutyl)ethyl acrylate

>  <CASRN>
52591-27-2

>  <INCHIKEY>
GYUPEJSTJSFVRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C9H7F9O2

>  <AVERAGE_MASS>
318.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
69

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethanal
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.6788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.3781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    0.1503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    1.7540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.8291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.2278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    1.9043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -1.1526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.3758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    1.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -1.0774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    0.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    2.0546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -1.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    0.5262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978    2.1298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978   -0.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6263    0.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    2.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -0.8519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0795    0.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0044    2.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0044   -0.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5328    0.7517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    2.3553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577   -0.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9861    0.8269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7002   -0.4134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535   -0.3383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethanal

>  <INPUT>
DTXSID40895538

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895538

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethanal

>  <CASRN>
864551-38-2

>  <INCHIKEY>
DFKYJTGKLKVXAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O

>  <INCHI_STRING>
InChI=1S/C12H3F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2

>  <MOLECULAR_FORMULA>
C12H3F21O

>  <AVERAGE_MASS>
562.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
561.98485614

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethanethiol
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    1.4619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.5369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    3.1362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    1.6119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.1624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    3.2112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    0.2374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    3.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593    1.7618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    0.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.3611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    1.8368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337    3.4361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8581    1.9117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832    0.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832    3.5111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075    1.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2326    0.5373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2326    3.5861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7570    2.0617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6820    0.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6820    3.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2064    2.1366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1314    0.6872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1314    3.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6558    2.2116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5808    0.7622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5808    3.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1052    2.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethanethiol

>  <INPUT>
DTXSID00880389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880389

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethanethiol

>  <CASRN>
34451-28-0

>  <INCHIKEY>
WUHVTJLYXHSDMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-thiol

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

>  <INCHI_STRING>
InChI=1S/C12H5F21S/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2

>  <MOLECULAR_FORMULA>
C12H5F21S

>  <AVERAGE_MASS>
580.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
579.977662758

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethanoic acid
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -1.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -2.4894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -3.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -1.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -3.7340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.4633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -2.9294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -4.9787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -5.7079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -4.1741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -6.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -6.9526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -5.4062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -7.4681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -8.1973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -6.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -8.7128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -9.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -7.8956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -9.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004  -10.6867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -9.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251  -11.2021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296  -11.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698  -10.3975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544  -12.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588  -13.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990  -11.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836  -13.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663  -14.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571  -14.8607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956  -16.1809   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethanoic acid

>  <INPUT>
DTXSID40892325

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40892325

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethanoic acid

>  <CASRN>
53826-13-4

>  <INCHIKEY>
IKHNVATUHWDNGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)

>  <MOLECULAR_FORMULA>
C12H3F21O2

>  <AVERAGE_MASS>
578.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
577.97977076

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethanol
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    3.1839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    1.6666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.2585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.2239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    3.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.8158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    3.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.3856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    1.8905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    3.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.4602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    1.9775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    0.5348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    3.5570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    2.0397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.5970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    3.6192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995    2.1143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249    0.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249    3.7063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422    2.1889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    0.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    3.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    2.2636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    3.8555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3277    2.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0490    3.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4917    3.7933   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethanol

>  <INPUT>
DTXSID2029905

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2029905

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethanol

>  <CASRN>
865-86-1

>  <INCHIKEY>
FLXYIZWPNQYPIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2

>  <MOLECULAR_FORMULA>
C12H5F21O

>  <AVERAGE_MASS>
564.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
64

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
564.000506204

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethyl N-1-naphthalenylcarbamate
Actelion Java MolfileCreator 1.0

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -1.2414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -2.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.3986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -1.8905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.5125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -3.1319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -2.5397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.1616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -3.7810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -3.2002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -1.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -4.4416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -3.8608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -2.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410   -4.5099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -3.1319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -5.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -5.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4618   -3.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -6.4118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971   -5.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8512   -4.4416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3479   -7.0610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3751   -6.4802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2179   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7145   -7.7215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7531   -7.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5959   -5.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0926   -8.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1312   -7.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1995   -9.2248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5775   -9.8854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6458  -11.3204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4045  -11.9695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0239  -11.9695   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0922  -13.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4702  -14.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8508  -14.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5386  -15.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8483  -13.2109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9192  -15.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2972  -16.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9166  -16.1605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2263  -13.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2946  -15.3064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 44  2  0  0  0  0
 46 47  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethyl N-1-naphthalenylcarbamate

>  <INPUT>
DTXSID70897469

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897469

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethyl N-1-naphthalenylcarbamate

>  <CASRN>
305849-27-8

>  <INCHIKEY>
LRTBLMPVLVRYHX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl naphthalen-1-ylcarbamate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NC1=CC=CC2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C23H12F21NO2/c24-14(25,8-9-47-13(46)45-12-7-3-5-10-4-1-2-6-11(10)12)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)44/h1-7H,8-9H2,(H,45,46)

>  <MOLECULAR_FORMULA>
C23H12F21NO2

>  <AVERAGE_MASS>
733.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
733.053270053

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -1.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.7522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.9297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    1.9787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    0.6794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    2.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029    0.9059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293   -0.4768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    2.4316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.1324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8551   -0.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5452    2.6581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    1.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808   -0.0238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0709    2.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6800    1.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9065    0.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5966    3.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2057    1.8118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4322    0.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1223    3.3375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7315    2.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9579    0.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6480    3.5640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2572    2.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4837    0.8821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1737    3.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7829    2.4912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4742    3.8977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0000    4.1242   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6913    5.5307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9284    6.7704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2170    5.7572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9084    7.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethyl acrylate

>  <INPUT>
DTXSID9037743

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9037743

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethyl acrylate

>  <CASRN>
17741-60-5

>  <INCHIKEY>
FIAHOPQKBBASOY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C15H7F21O2/c1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C15H7F21O2

>  <AVERAGE_MASS>
618.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
57

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
618.011070888

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorodecyl)ethyl(trimethoxy)silane
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.6896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.3429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.1977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -2.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    2.6857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    2.3349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    3.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    4.4641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.9236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    3.9076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    5.2505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    2.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    4.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544    6.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304    3.4963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    5.4803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    6.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732    4.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1297    6.2667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    7.6095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9161    5.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4726    7.0530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7830    8.3959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2590    5.8553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8155    7.8394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1259    9.1822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6018    6.6417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1583    8.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4687    9.9686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9447    7.4281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5012    9.4121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7995   10.7550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2875    8.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8440   10.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1869   10.9848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1424   11.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6304    9.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorodecyl)ethyl(trimethoxy)silane

>  <INPUT>
DTXSID40895553

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895553

>  <PREFERRED_NAME>
2-(Perfluorodecyl)ethyl(trimethoxy)silane

>  <CASRN>
123445-18-1

>  <INCHIKEY>
VQIWEYGMCDFBSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)(trimethoxy)silane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C15H13F21O3Si/c1-37-40(38-2,39-3)5-4-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C15H13F21O3Si

>  <AVERAGE_MASS>
668.317

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
668.029862237

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorododecyl)ethanol
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.6149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.3257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    1.6872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -1.2534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    0.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    1.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001   -1.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    0.2892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    1.8318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.1087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130    0.3615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853    1.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853   -1.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2556    0.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3279    1.9765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3279   -0.9641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7982    0.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705    2.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705   -0.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3408    0.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4131    2.1211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4131   -0.8195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8834    0.6508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9557    2.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9557   -0.7472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4260    0.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4983    2.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4983   -0.6749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9686    0.7954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0409    2.3380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0409   -0.6026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5112    0.8677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5835    2.4103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5835   -0.5303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0538    0.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8371    2.2777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3797    2.3501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorododecyl)ethanol

>  <INPUT>
DTXSID3068170

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3068170

>  <PREFERRED_NAME>
2-(Perfluorododecyl)ethanol

>  <CASRN>
39239-77-5

>  <INCHIKEY>
QBBJBWKVSJWYQK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H5F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h40H,1-2H2

>  <MOLECULAR_FORMULA>
C14H5F25O

>  <AVERAGE_MASS>
664.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.994118856

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexadecyl)ethanol
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.3509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -1.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    1.8012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -1.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    1.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    0.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -1.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    2.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    0.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048   -0.9506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    2.1014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    0.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557   -0.8506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    2.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567    0.7005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067   -0.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    2.3015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577   -0.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    2.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587    0.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086   -0.5504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    2.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5096    1.0007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596   -0.4503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096    2.6017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9606    1.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9106   -0.3502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8605    2.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4116    1.2008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3615   -0.2502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115    2.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8625    1.3009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8125   -0.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7625    2.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3135    1.4009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2635   -0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134    3.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7645    1.5010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6644    3.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    1.6011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1654    0.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1153    3.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6664    1.7011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3919    0.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8428    0.5754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexadecyl)ethanol

>  <INPUT>
DTXSID6070221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6070221

>  <PREFERRED_NAME>
2-(Perfluorohexadecyl)ethanol

>  <CASRN>
65104-67-8

>  <INCHIKEY>
UYSGWTCETIRUHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tritriacontafluorooctadecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2

>  <MOLECULAR_FORMULA>
C18H5F33O

>  <AVERAGE_MASS>
864.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
863.98134416

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexyl)ethanethiol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.3169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    3.1180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    0.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    3.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    3.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    2.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    5.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    4.9369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    5.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    3.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    6.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexyl)ethanethiol

>  <INPUT>
DTXSID20379947

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379947

>  <PREFERRED_NAME>
2-(Perfluorohexyl)ethanethiol

>  <CASRN>
34451-26-8

>  <INCHIKEY>
GTPHVVCYEWPQFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-thiol

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

>  <INCHI_STRING>
InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F13S

>  <AVERAGE_MASS>
380.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.990437454

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexyl)ethanoic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.9066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.4087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -2.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -2.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -0.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.3153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -2.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813   -1.4694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -4.0196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399   -3.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5292   -2.1738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -4.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879   -4.2261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -2.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -5.4283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4358   -4.9304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7838   -4.1411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8567   -2.5867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1318   -4.8454   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexyl)ethanoic acid

>  <INPUT>
DTXSID50472556

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50472556

>  <PREFERRED_NAME>
2-(Perfluorohexyl)ethanoic acid

>  <CASRN>
53826-12-3

>  <INCHIKEY>
LRWIIEJPCFNNCZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)

>  <MOLECULAR_FORMULA>
C8H3F13O2

>  <AVERAGE_MASS>
378.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.992545456

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexyl)ethanol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.1506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    1.7575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.2260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -1.2302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    1.9081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -1.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    0.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    1.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -1.0796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373    0.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    2.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -1.0043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935    0.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   -0.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652   -0.6402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexyl)ethanol

>  <INPUT>
DTXSID5044572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5044572

>  <PREFERRED_NAME>
2-(Perfluorohexyl)ethanol

>  <CASRN>
647-42-7

>  <INCHIKEY>
GRJRKPMIRMSBNK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F13O

>  <AVERAGE_MASS>
364.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
96

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    1.6871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.3849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.1511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    1.7626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.2266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.2338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    0.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    1.9137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    0.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    1.9893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.0828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    0.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    2.0648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873   -1.0072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233    0.5288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409   -0.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4014   -0.6421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1190   -1.8885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881   -3.1350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5795   -1.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2971   -3.0594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2971   -0.4155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexyl)ethyl methacrylate

>  <INPUT>
DTXSID3047558

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3047558

>  <PREFERRED_NAME>
2-(Perfluorohexyl)ethyl methacrylate

>  <CASRN>
2144-53-8

>  <INCHIKEY>
CDXFIRXEAJABAZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C12H9F13O2

>  <AVERAGE_MASS>
432.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
79

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorohexyl)ethylphosphonic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.2536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.6700   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.3833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.9294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.3127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.3242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    3.1125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    0.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    2.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    3.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    1.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    3.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    4.7119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    2.0750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754    4.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    2.8747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    5.5117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0291    4.9281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    5.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991    3.6744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    6.3114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorohexyl)ethylphosphonic acid

>  <INPUT>
DTXSID20179883

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20179883

>  <PREFERRED_NAME>
2-(Perfluorohexyl)ethylphosphonic acid

>  <CASRN>
252237-40-4

>  <INCHIKEY>
DEXIXSRZQUFPIK-UHFFFAOYSA-N

>  <IUPAC_NAME>
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid

>  <SMILES>
OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)

>  <MOLECULAR_FORMULA>
C8H6F13O3P

>  <AVERAGE_MASS>
428.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.98469717

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethanal
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    0.1505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    0.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.2287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.3009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    1.9058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -1.1535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    0.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    1.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -1.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    0.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513    2.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -1.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809    0.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057    2.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057   -0.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.6018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    2.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -0.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898    0.6771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -0.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589   -0.4890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethanal

>  <INPUT>
DTXSID10895489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895489

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethanal

>  <CASRN>
135984-68-8

>  <INCHIKEY>
KDGIOTBLYAPNRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O

>  <INCHI_STRING>
InChI=1S/C10H3F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F17O

>  <AVERAGE_MASS>
462.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.991243488

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethanoic acid
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.6938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.8989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.3998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.6049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.0487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -2.0937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -3.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -0.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -2.7875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958   -1.4364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -3.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7557   -3.4935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470   -2.1424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -4.6986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -4.1873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8981   -2.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009   -5.3924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4580   -4.8812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2492   -3.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642   -6.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8092   -5.5872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6004   -4.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -6.7923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1603   -6.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5115   -5.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5845   -3.9317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8626   -6.1836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethanoic acid

>  <INPUT>
DTXSID50451109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50451109

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethanoic acid

>  <CASRN>
27854-31-5

>  <INCHIKEY>
XTBXSCIWOVSSGB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29)

>  <MOLECULAR_FORMULA>
C10H3F17O2

>  <AVERAGE_MASS>
478.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
477.986158108

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethanol
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    0.1505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    0.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.2287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.3009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    1.9058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -1.1535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    0.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    1.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -1.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    0.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513    2.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -1.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809    0.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057    2.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057   -0.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.6018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    2.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -0.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898    0.6771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -0.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589   -0.4890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethanol

>  <INPUT>
DTXSID7029904

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7029904

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethanol

>  <CASRN>
678-39-7

>  <INCHIKEY>
JJUBFBTUBACDHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2

>  <MOLECULAR_FORMULA>
C10H5F17O

>  <AVERAGE_MASS>
464.122

>  <NUMBER_OF_PUBMED_ARTICLES>
30

>  <PUBCHEM_DATA_SOURCES>
96

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
464.006893552

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethanthiol
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    1.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    3.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.4761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    2.5319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.9169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    1.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    3.3326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    4.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017    2.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    5.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569    2.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    4.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120    3.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405    6.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    5.7347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    4.4796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956    7.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515    6.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066    7.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223    5.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508    7.9204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethanthiol

>  <INPUT>
DTXSID20337446

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20337446

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethanthiol

>  <CASRN>
34143-74-3

>  <INCHIKEY>
URJIJZCEKHSLHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-thiol

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

>  <INCHI_STRING>
InChI=1S/C10H5F17S/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2

>  <MOLECULAR_FORMULA>
C10H5F17S

>  <AVERAGE_MASS>
480.18

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.984050106

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethyl acrylate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.9669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.6808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -2.6981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -3.4168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -0.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -2.8873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -4.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.4878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -3.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -4.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -4.3246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -5.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -2.9251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -5.0432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -6.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -3.6437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856   -5.7745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -7.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -4.3750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2338   -6.4932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820   -5.6736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7302   -6.3923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784   -5.5728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9027   -3.9589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2266   -6.2914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748   -5.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethyl acrylate

>  <INPUT>
DTXSID5067348

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5067348

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethyl acrylate

>  <CASRN>
27905-45-9

>  <INCHIKEY>
QUKRIOLKOHUUBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C13H7F17O2/c1-2-5(31)32-4-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C13H7F17O2

>  <AVERAGE_MASS>
518.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
518.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    1.3442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.1989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.6903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.7750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -1.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.3251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -2.2525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -3.6572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -0.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -2.1798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -3.5846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -0.6297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7747   -2.1072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8473   -3.5119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8473   -0.5571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3248   -2.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3974   -3.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3974   -0.4844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8748   -1.9618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9475   -3.3666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9475   -0.4117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4249   -1.8892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4976   -3.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4976   -0.3391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9750   -1.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0477   -3.2213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0477   -0.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5251   -1.7439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0752   -1.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5978   -3.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5978   -0.1938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethyl dihydrogen phosphate

>  <INPUT>
DTXSID60874027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60874027

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethyl dihydrogen phosphate

>  <CASRN>
57678-03-2

>  <INCHIKEY>
MIABSAQIFYEDJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)

>  <MOLECULAR_FORMULA>
C10H6F17O4P

>  <AVERAGE_MASS>
544.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
543.973224442

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethyl methacrylate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.8959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -2.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -2.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -3.2935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -0.7413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -2.7830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   -3.9862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -1.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449   -3.4757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -4.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348   -2.1268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   -4.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012   -5.3716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8838   -2.8195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4428   -4.8612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7380   -6.0643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2449   -3.5122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7918   -5.5661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870   -6.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5818   -4.2171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1408   -6.2588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4898   -5.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8388   -6.1616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1877   -5.3716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2607   -3.8160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5367   -6.0643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8857   -5.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6096   -7.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethyl methacrylate

>  <INPUT>
DTXSID8062101

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8062101

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethyl methacrylate

>  <CASRN>
1996-88-9

>  <INCHIKEY>
HBZFBSFGXQBQTB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H9F17O2/c1-5(2)6(32)33-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C14H9F17O2

>  <AVERAGE_MASS>
532.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
532.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorooctyl)ethyldimethylchlorosilane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.8003   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.6006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.1846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -0.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.9301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.7304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    3.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    0.4759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    2.5307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    3.9150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    1.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272    3.3310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    4.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977    2.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    4.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    2.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363    4.9316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    6.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176    3.6771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2908    5.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721    4.4774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    7.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    6.5322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2159    5.2777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450    7.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7999    7.3325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    8.1328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    6.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996    8.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorooctyl)ethyldimethylchlorosilane

>  <INPUT>
DTXSID10225601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10225601

>  <PREFERRED_NAME>
2-(Perfluorooctyl)ethyldimethylchlorosilane

>  <CASRN>
74612-30-9

>  <INCHIKEY>
JHCJWHBMXWOYDE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Chloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)dimethylsilane

>  <SMILES>
C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10ClF17Si/c1-31(2,13)4-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H10ClF17Si

>  <AVERAGE_MASS>
540.72

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.9968833

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoropropoxy)-1H,1H-perfluoropropanol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    3.1425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    1.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.6390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.2341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    3.2165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    1.7253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    0.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    1.7869   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    3.1549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    3.9559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    4.5105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    2.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    5.3115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    3.8203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    5.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.0229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoropropoxy)-1H,1H-perfluoropropanol

>  <INPUT>
DTXSID60379284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379284

>  <PREFERRED_NAME>
2-(Perfluoropropoxy)-1H,1H-perfluoropropanol

>  <CASRN>
26537-88-2

>  <INCHIKEY>
MSOLHCPBFWYOSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H3F11O2/c7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15/h18H,1H2

>  <MOLECULAR_FORMULA>
C6H3F11O2

>  <AVERAGE_MASS>
316.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoropropyl)benzoxazole
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -2.8185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -1.3364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.3364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    0.2187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -2.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -1.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    0.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -2.6728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.1906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614   -2.3083   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -0.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -1.7616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921    0.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921   -2.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8406   -0.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8406   -1.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoropropyl)benzoxazole

>  <INPUT>
DTXSID30897026

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897026

>  <PREFERRED_NAME>
2-(Perfluoropropyl)benzoxazole

>  <CASRN>
2008-06-2

>  <INCHIKEY>
XYLBYDIMNSLGEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-1,3-benzoxazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2O1

>  <INCHI_STRING>
InChI=1S/C10H4F7NO/c11-8(12,9(13,14)10(15,16)17)7-18-5-3-1-2-4-6(5)19-7/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F7NO

>  <AVERAGE_MASS>
287.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.018110894

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoropropyl)glycine
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -1.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -2.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.9077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.4035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.9416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    0.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.7487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -0.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    1.1862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.7515   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000    0.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733   -0.9294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574    1.2718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoropropyl)glycine

>  <INPUT>
DTXSID90897567

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897567

>  <PREFERRED_NAME>
2-(Perfluoropropyl)glycine

>  <CASRN>
26208-02-6

>  <INCHIKEY>
XDCREYRIKFLHDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoronorvaline

>  <SMILES>
NC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5H4F7NO2/c6-3(7,1(13)2(14)15)4(8,9)5(10,11)12/h1H,13H2,(H,14,15)

>  <MOLECULAR_FORMULA>
C5H4F7NO2

>  <AVERAGE_MASS>
243.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorotetradecyl)-1-iodoethane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.4085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.4958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.0997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.9417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -3.0289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   -1.6703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -0.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -3.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -1.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902   -0.1620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661   -3.2035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489   -1.8448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361   -0.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121   -3.2907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948   -1.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -0.3365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -3.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -2.0193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2280   -0.4238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039   -3.4652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866   -2.1066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6739   -0.5111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498   -3.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0326   -2.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1198   -0.5983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7957   -3.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4785   -2.2811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5657   -0.6856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9244   -2.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0117   -0.7728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6876   -3.8142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3703   -2.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4576   -0.8601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335   -3.9015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8162   -2.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9035   -0.9473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794   -3.9887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2622   -2.6301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7081   -2.7173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3494   -1.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0253   -4.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorotetradecyl)-1-iodoethane

>  <INPUT>
DTXSID4070322

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070322

>  <PREFERRED_NAME>
2-(Perfluorotetradecyl)-1-iodoethane

>  <CASRN>
65510-55-6

>  <INCHIKEY>
KHGHLOYBMLYJPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluoro-16-iodohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16H4F29I/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2

>  <MOLECULAR_FORMULA>
C16H4F29I

>  <AVERAGE_MASS>
874.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
873.88946

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorotetradecyl)ethanol
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.3114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.5147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.0540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -1.9364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -0.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.7966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.1938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.0295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.5393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -2.4512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -1.2869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    0.2819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039   -2.7085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -1.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256   -2.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517   -1.8016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2091   -0.2329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -3.2233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -2.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6307   -0.4902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689   -3.4806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7950   -2.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0524   -0.7476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3906   -3.7380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2167   -2.5737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741   -1.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123   -3.9954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6384   -2.8311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8957   -1.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2339   -4.2528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0600   -3.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3174   -1.5197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6556   -4.5101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4817   -3.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7391   -1.7771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0773   -4.7675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9034   -3.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1607   -2.0345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4989   -5.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3250   -3.8606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7417   -5.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1634   -5.4906   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorotetradecyl)ethanol

>  <INPUT>
DTXSID4069422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4069422

>  <PREFERRED_NAME>
2-(Perfluorotetradecyl)ethanol

>  <CASRN>
60699-51-6

>  <INCHIKEY>
ZDUOTHMDVYXZBS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H5F29O/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h46H,1-2H2

>  <MOLECULAR_FORMULA>
C16H5F29O

>  <AVERAGE_MASS>
764.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
763.987731508

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluorotridecanyl)ethanol
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    1.7020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -1.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.2002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    1.8021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -1.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.9022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.1513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    0.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    2.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.0512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.5006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    2.1024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084   -0.9511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    0.6007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    2.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600   -0.8510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618    0.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617    2.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -0.7509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6135    0.8009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    2.4028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5634   -0.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    0.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9650    2.5029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0151   -0.5506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    1.0012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    2.6030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4668   -0.4505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9685    1.1013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684    2.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9185   -0.3504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4202    1.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3201    2.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3702   -0.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8719    1.3015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7718    2.9034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8218   -0.1502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3236    1.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0494    0.1752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5011    0.2753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluorotridecanyl)ethanol

>  <INPUT>
DTXSID20895531

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895531

>  <PREFERRED_NAME>
2-(Perfluorotridecanyl)ethanol

>  <CASRN>
176676-70-3

>  <INCHIKEY>
VQXBYKPWJNOTLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H5F27O/c16-3(17,1-2-43)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h43H,1-2H2

>  <MOLECULAR_FORMULA>
C15H5F27O

>  <AVERAGE_MASS>
714.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
713.990925182

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Perfluoroundecanyl)ethanol
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.1845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -0.4542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    1.6005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    2.9847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    2.4008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.7850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    3.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    4.5852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    1.9466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    4.0013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    5.3855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    6.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1972    3.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    5.6018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    6.9860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    4.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    6.4020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    5.1476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    7.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2900    7.2023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    5.9478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898    8.5865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445    8.0025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2150    6.7481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7442    9.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989    8.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4694    7.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9987   10.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0534    9.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3078    8.9325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5623    9.7328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Perfluoroundecanyl)ethanol

>  <INPUT>
DTXSID10551730

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10551730

>  <PREFERRED_NAME>
2-(Perfluoroundecanyl)ethanol

>  <CASRN>
1545-59-1

>  <INCHIKEY>
IGLKFKBLLGNRCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H5F23O/c14-3(15,1-2-37)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h37H,1-2H2

>  <MOLECULAR_FORMULA>
C13H5F23O

>  <AVERAGE_MASS>
614.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
613.99731253

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Tridecafluorohexyl)-1H-benzimidazole
Actelion Java MolfileCreator 1.0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -1.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    1.6910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -1.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    1.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    0.2899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -1.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    1.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8027   -1.0388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8027    1.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763    0.4348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3488   -0.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3488    1.9809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224    0.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7283   -0.5918   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7283    1.7514   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1898   -0.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1898    1.3528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5305   -0.7368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5305    2.1379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712    0.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712    1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 23 24  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Tridecafluorohexyl)-1H-benzimidazole

>  <INPUT>
DTXSID10555314

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10555314

>  <PREFERRED_NAME>
2-(Tridecafluorohexyl)-1H-benzimidazole

>  <CASRN>
119403-54-2

>  <INCHIKEY>
IHKGKJQHIIWIAQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Tridecafluorohexyl)-1H-benzimidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2N1

>  <INCHI_STRING>
InChI=1S/C13H5F13N2/c14-8(15,7-27-5-3-1-2-4-6(5)28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,28)

>  <MOLECULAR_FORMULA>
C13H5F13N2

>  <AVERAGE_MASS>
436.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
436.024514288

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Tridecafluorohexyl)-5,6-dihydro-2H-pyran-2-ol
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -1.0835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -1.9977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.0339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -2.1670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -3.0812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -1.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -3.2505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -4.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -2.2009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -4.3341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -5.2483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -3.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -5.4176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -6.3318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -4.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -6.5011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144   -7.4153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169   -5.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476   -7.5846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7133   -8.2505   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3972   -6.3656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -8.2505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7810   -9.6726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -9.6726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507  -10.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Tridecafluorohexyl)-5,6-dihydro-2H-pyran-2-ol

>  <INPUT>
DTXSID20896109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896109

>  <PREFERRED_NAME>
2-(Tridecafluorohexyl)-5,6-dihydro-2H-pyran-2-ol

>  <CASRN>
1401315-55-6

>  <INCHIKEY>
DPCIODUZKZAIGF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Tridecafluorohexyl)-5,6-dihydro-2H-pyran-2-ol

>  <SMILES>
OC1(OCCC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H7F13O2/c12-6(13,5(25)3-1-2-4-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3,25H,2,4H2

>  <MOLECULAR_FORMULA>
C11H7F13O2

>  <AVERAGE_MASS>
418.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
418.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
2-(Tridecafluorohexyl)aniline
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -5.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -5.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -7.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -7.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -8.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -8.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254  -10.1571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138  -10.8700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130  -10.8700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023  -10.0570   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889  -12.3211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379  -12.3211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505  -13.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-(Tridecafluorohexyl)aniline

>  <INPUT>
DTXSID30895729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895729

>  <PREFERRED_NAME>
2-(Tridecafluorohexyl)aniline

>  <CASRN>
139613-89-1

>  <INCHIKEY>
ZLFYREKELVEJOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Tridecafluorohexyl)aniline

>  <SMILES>
NC1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F13N/c13-7(14,5-3-1-2-4-6(5)26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2

>  <MOLECULAR_FORMULA>
C12H6F13N

>  <AVERAGE_MASS>
411.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
2-(heptafluoropropyl)-4,5-dihydro-1h-imidazole
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -6.6615   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -6.6615   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -8.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -8.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-(heptafluoropropyl)-4,5-dihydro-1h-imidazole

>  <INPUT>
DTXSID90292457

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90292457

>  <PREFERRED_NAME>
2-(heptafluoropropyl)-4,5-dihydro-1h-imidazole

>  <CASRN>
4472-70-2

>  <INCHIKEY>
DCJMIOHJPJONIJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-4,5-dihydro-1H-imidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NCCN1

>  <INCHI_STRING>
InChI=1S/C6H5F7N2/c7-4(8,3-14-1-2-15-3)5(9,10)6(11,12)13/h1-2H2,(H,14,15)

>  <MOLECULAR_FORMULA>
C6H5F7N2

>  <AVERAGE_MASS>
238.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
238.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
2-(o-Cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide
Actelion Java MolfileCreator 1.0

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.8162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -1.6325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.9386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.4810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.3352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    1.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    1.7783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    2.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    3.6002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.4545   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    5.4659   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    6.2676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    5.4951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    7.8564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    4.6351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    6.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    8.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    7.8710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    8.6726   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    7.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    8.7018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    6.5008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    5.7283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    5.8741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    4.3290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    6.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    3.5565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    3.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    6.1802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    4.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    2.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    2.3030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    7.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5326    5.1598   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    1.5159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    6.4862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    7.8710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    7.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    8.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    8.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    9.4160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475    9.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095   10.1885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  3  0  0  0  0
 33 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 19 20  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
2-(o-Cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide

>  <INPUT>
DTXSID60893334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893334

>  <PREFERRED_NAME>
2-(o-Cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide

>  <CASRN>
117844-18-5

>  <INCHIKEY>
IKYSSHCBAUZNMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
(1E)-2-(2-Cyanophenoxy)-N-[4-(2,2,3,3,4,4,4-heptafluorobutanamido)-3-hydroxyphenyl]tetradecanimidic acid

>  <SMILES>
CCCCCCCCCCCCC(OC1=CC=CC=C1C#N)C(\O)=N/C1=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1/C31H36F7N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-26(45-25-15-13-12-14-21(25)20-39)27(43)40-22-17-18-23(24(42)19-22)41-28(44)29(32,33)30(34,35)31(36,37)38/h12-15,17-19,26,42H,2-11,16H2,1H3,(H,40,43)(H,41,44)

>  <MOLECULAR_FORMULA>
C31H36F7N3O4

>  <AVERAGE_MASS>
647.635

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
647.259403792

>  <MOL_FILE>
MOL_FILE

$$$$
2-({3-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]propyl}amino)ethan-1-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.3815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.2519   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.1295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.1295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.5396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.9282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -1.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -1.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.8418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    0.2482   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -3.0435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -2.4607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.9929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417    2.2233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.6405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    0.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    1.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    0.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    1.1764   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-({3-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]propyl}amino)ethan-1-ol

>  <INPUT>
DTXSID60896380

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896380

>  <PREFERRED_NAME>
2-({3-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]propyl}amino)ethan-1-ol

>  <CASRN>
1353009-40-1

>  <INCHIKEY>
NWCPLKBTZWJILQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-({3-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]propyl}amino)ethan-1-ol

>  <SMILES>
OCCNCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H16F7NO3S/c11-8(9(12,13)14,10(15,16)17)2-7-22(20,21)6-1-3-18-4-5-19/h18-19H,1-7H2

>  <MOLECULAR_FORMULA>
C10H16F7NO3S

>  <AVERAGE_MASS>
363.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.073911694

>  <MOL_FILE>
MOL_FILE

$$$$
2-Amino-3-(perfluoropropyl)-1-phenyl-3-propanol
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    3.2135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.6821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.2259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    3.2888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.3013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    3.3641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    1.8327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    3.2260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.5900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772    0.6653   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -0.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -1.8954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -3.1382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -1.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -4.3809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -3.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -4.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-Amino-3-(perfluoropropyl)-1-phenyl-3-propanol

>  <INPUT>
DTXSID10897004

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897004

>  <PREFERRED_NAME>
2-Amino-3-(perfluoropropyl)-1-phenyl-3-propanol

>  <CASRN>
322392-46-1

>  <INCHIKEY>
OAJRTQKSHFARBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol

>  <SMILES>
NC(CC1=CC=CC=C1)C(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h1-5,8-9,21H,6,20H2

>  <MOLECULAR_FORMULA>
C12H12F7NO

>  <AVERAGE_MASS>
319.223

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
2-Amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -4.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -4.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -6.5162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -6.5162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -5.7048   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -7.9642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-Amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <INPUT>
DTXSID40895396

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895396

>  <PREFERRED_NAME>
2-Amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <CASRN>
355-88-4

>  <INCHIKEY>
JRAGLFPCCTUAAH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <SMILES>
CC(N)C(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H8F7NO/c1-2(14)3(15)4(7,8)5(9,10)6(11,12)13/h2-3,15H,14H2,1H3

>  <MOLECULAR_FORMULA>
C6H8F7NO

>  <AVERAGE_MASS>
243.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
2-Amino-5,5,6,6,7,7,7-heptafluoroheptanoic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -6.5126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -7.9598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -8.6834   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -8.6834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189  -10.1307   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -7.8725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-Amino-5,5,6,6,7,7,7-heptafluoroheptanoic acid

>  <INPUT>
DTXSID10895500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895500

>  <PREFERRED_NAME>
2-Amino-5,5,6,6,7,7,7-heptafluoroheptanoic acid

>  <CASRN>
10325-10-7

>  <INCHIKEY>
GKSUAUQGBVCVPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-5,5,6,6,7,7,7-heptafluoroheptanoic acid

>  <SMILES>
NC(CCC(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C7H8F7NO2/c8-5(9,2-1-3(15)4(16)17)6(10,11)7(12,13)14/h3H,1-2,15H2,(H,16,17)

>  <MOLECULAR_FORMULA>
C7H8F7NO2

>  <AVERAGE_MASS>
271.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
271.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2-Amino-5,5,6,6,7,7,8,8,8-nonafluorooctanoic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    2.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.6284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    3.0188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.4426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    1.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    4.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    2.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.0585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    3.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807    4.1462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    5.7495   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208    3.4197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    4.2339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    1.9666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-Amino-5,5,6,6,7,7,8,8,8-nonafluorooctanoic acid

>  <INPUT>
DTXSID90895583

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895583

>  <PREFERRED_NAME>
2-Amino-5,5,6,6,7,7,8,8,8-nonafluorooctanoic acid

>  <CASRN>
125162-63-2

>  <INCHIKEY>
XORTVLLLUZAIQK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-5,5,6,6,7,7,8,8,8-nonafluorooctanoic acid

>  <SMILES>
NC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C8H8F9NO2/c9-5(10,2-1-3(18)4(19)20)6(11,12)7(13,14)8(15,16)17/h3H,1-2,18H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C8H8F9NO2

>  <AVERAGE_MASS>
321.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.041131969

>  <MOL_FILE>
MOL_FILE

$$$$
2-Amino-6,6,7,7,8,8,8-heptafluorooctanoic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.7041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -0.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -2.1860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -0.7834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -2.9189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -2.0975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057   -2.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566   -2.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -0.3917   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -2.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585   -1.9206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -4.2077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-Amino-6,6,7,7,8,8,8-heptafluorooctanoic acid

>  <INPUT>
DTXSID20895516

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895516

>  <PREFERRED_NAME>
2-Amino-6,6,7,7,8,8,8-heptafluorooctanoic acid

>  <CASRN>
10325-14-1

>  <INCHIKEY>
MGASSUZKIICAIW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-6,6,7,7,8,8,8-heptafluorooctanoic acid

>  <SMILES>
NC(CCCC(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C8H10F7NO2/c9-6(10,7(11,12)8(13,14)15)3-1-2-4(16)5(17)18/h4H,1-3,16H2,(H,17,18)

>  <MOLECULAR_FORMULA>
C8H10F7NO2

>  <AVERAGE_MASS>
285.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.059975707

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.6950   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.6403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.9129   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -2.0968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -2.8251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -3.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -4.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -0.0377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -2.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -5.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -3.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -4.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <INPUT>
DTXSID40896343

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896343

>  <PREFERRED_NAME>
2-Bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <CASRN>
353272-59-0

>  <INCHIKEY>
HBRUVQJOQUCHMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

>  <SMILES>
FC(F)(F)C(F)(C1=CC(Cl)=C(Br)C(Cl)=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2BrCl2F7/c10-6-4(11)1-3(2-5(6)12)7(13,8(14,15)16)9(17,18)19/h1-2H

>  <MOLECULAR_FORMULA>
C9H2BrCl2F7

>  <AVERAGE_MASS>
393.91

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.860516

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-2-(Perfluorohexyl)ethene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.0947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.0474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.2049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    1.8898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    3.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    2.7437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    4.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    1.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    3.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    2.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    4.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864    4.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273    5.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    3.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439    5.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-2-(Perfluorohexyl)ethene

>  <INPUT>
DTXSID20371305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20371305

>  <PREFERRED_NAME>
2-Bromo-2-(Perfluorohexyl)ethene

>  <CASRN>
51249-64-0

>  <INCHIKEY>
KSXRFZHNNOXBLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2BrF13/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1H2

>  <MOLECULAR_FORMULA>
C8H2BrF13

>  <AVERAGE_MASS>
424.987

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.913229

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    1.3467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    1.4195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    2.6935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    3.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    2.0019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    4.0402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    4.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    3.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    5.3869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    6.7337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    8.0804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    7.5102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

>  <INPUT>
DTXSID70895208

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895208

>  <PREFERRED_NAME>
2-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

>  <CASRN>
59665-23-5

>  <INCHIKEY>
KSQRGPQLCIXCCL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6H2BrF9/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)16/h1H2

>  <MOLECULAR_FORMULA>
C6H2BrF9

>  <AVERAGE_MASS>
324.972

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.919617

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    3.4917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    2.0074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    4.8421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    3.3578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    5.4017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    4.6961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    6.7522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    7.5430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.0465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    8.1026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    8.8812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    7.3970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    9.4530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   10.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    8.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   10.8035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   11.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409   10.0978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   12.1539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   13.5043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   12.9325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   11.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

>  <INPUT>
DTXSID10895388

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895388

>  <PREFERRED_NAME>
2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

>  <CASRN>
51249-65-1

>  <INCHIKEY>
KYXQAESZJQBCRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C10H2BrF17/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1H2

>  <MOLECULAR_FORMULA>
C10H2BrF17

>  <AVERAGE_MASS>
525.003

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.906842

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-3-(bromomethyl)-4,4,5,5,6,6,6-heptafluorohexan-3-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -2.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.5772   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    1.0400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -1.0515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.2057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.8858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -2.2972   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    3.2687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    0.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    2.7315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.5773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    1.4858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    4.1145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-3-(bromomethyl)-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <INPUT>
DTXSID00758594

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00758594

>  <PREFERRED_NAME>
2-Bromo-3-(bromomethyl)-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <CASRN>
93339-87-8

>  <INCHIKEY>
BMHLOJFRGFOQEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3-(bromomethyl)-4,4,5,5,6,6,6-heptafluorohexan-3-ol

>  <SMILES>
CC(Br)C(O)(CBr)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7Br2F7O/c1-3(9)4(17,2-8)5(10,11)6(12,13)7(14,15)16/h3,17H,2H2,1H3

>  <MOLECULAR_FORMULA>
C7H7Br2F7O

>  <AVERAGE_MASS>
399.929

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.875188

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    3.1957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    3.1957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.8918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    4.7811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    0.1734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.5450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    1.5483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.0528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294    2.9232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    0.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    2.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -2.2791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.2477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261   -1.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline

>  <INPUT>
DTXSID10896355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896355

>  <PREFERRED_NAME>
2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline

>  <CASRN>
1770825-71-2

>  <INCHIKEY>
PLSVLVAJUFTDOY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline

>  <SMILES>
CC1=CC(=CC(Br)=C1N)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7BrF7N/c1-4-2-5(3-6(11)7(4)19)8(12,9(13,14)15)10(16,17)18/h2-3H,19H2,1H3

>  <MOLECULAR_FORMULA>
C10H7BrF7N

>  <AVERAGE_MASS>
354.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
352.965009

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.6403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.6950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -2.0968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -2.8251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -3.5533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -4.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -0.0377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -2.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -5.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -3.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -4.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene

>  <INPUT>
DTXSID50896339

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896339

>  <PREFERRED_NAME>
2-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene

>  <CASRN>
353272-55-6

>  <INCHIKEY>
WHUXAGOTPKHLPX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-dimethylbenzene

>  <SMILES>
CC1=CC(=CC(C)=C1Br)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8BrF7/c1-5-3-7(4-6(2)8(5)12)9(13,10(14,15)16)11(17,18)19/h3-4H,1-2H3

>  <MOLECULAR_FORMULA>
C11H8BrF7

>  <AVERAGE_MASS>
353.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.96976

>  <MOL_FILE>
MOL_FILE

$$$$
2-Bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -2.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.6980   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.8716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -2.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -4.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    1.7979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -5.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -4.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -4.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    2.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    2.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -4.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -4.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -2.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2-Bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID00896384

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896384

>  <PREFERRED_NAME>
2-Bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <CASRN>
1262665-49-5

>  <INCHIKEY>
MAVMQOJBPKOBEB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <SMILES>
NC1=C(OC(F)F)C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5BrF9NO/c11-4-1-3(2-5(6(4)21)22-7(12)13)8(14,9(15,16)17)10(18,19)20/h1-2,7H,21H2

>  <MOLECULAR_FORMULA>
C10H5BrF9NO

>  <AVERAGE_MASS>
406.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.94108

>  <MOL_FILE>
MOL_FILE

$$$$
2-C-(Heptafluoropropyl)-α-D-ribofuranose
Actelion Java MolfileCreator 1.0

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.1558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    2.3243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    2.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.1885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669   -0.8166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -0.7789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.5528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -0.2010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -3.0655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.8343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -4.0078   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -2.6007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -0.2261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -3.2665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -4.5103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -4.4224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-C-(Heptafluoropropyl)-α-D-ribofuranose

>  <INPUT>
DTXSID20897252

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897252

>  <PREFERRED_NAME>
2-C-(Heptafluoropropyl)-α-D-ribofuranose

>  <CASRN>
467220-81-1

>  <INCHIKEY>
DUFTUFALYLRYFJ-SQOUGZDYSA-N

>  <IUPAC_NAME>
2-C-(Heptafluoropropyl)-alpha-D-ribofuranose

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(O)[C@](O)([C@]1([H])O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O5/c9-6(10,7(11,12)8(13,14)15)5(19)3(17)2(1-16)20-4(5)18/h2-4,16-19H,1H2/t2-,3-,4+,5-/m1/s1

>  <MOLECULAR_FORMULA>
C8H9F7O5

>  <AVERAGE_MASS>
318.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.033820531

>  <MOL_FILE>
MOL_FILE

$$$$
2-C-(Nonafluorobutyl)-β-L-ribofuranose
Actelion Java MolfileCreator 1.0

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.2045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    2.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.2984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.4626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.6883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.7453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.5162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.6347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.6918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -2.5811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -1.0079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -2.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -3.7488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -4.4494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -2.7532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.9253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -4.9165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -6.3422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -6.7479   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-C-(Nonafluorobutyl)-β-L-ribofuranose

>  <INPUT>
DTXSID80897253

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897253

>  <PREFERRED_NAME>
2-C-(Nonafluorobutyl)-β-L-ribofuranose

>  <CASRN>
467220-84-4

>  <INCHIKEY>
TUQKZNYBICDFSC-FCAWWPLPSA-N

>  <IUPAC_NAME>
2-C-(Nonafluorobutyl)-beta-L-ribofuranose

>  <SMILES>
[H][C@@]1(CO)O[C@]([H])(O)[C@@](O)([C@@]1([H])O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F9O5/c10-6(11,7(12,13)8(14,15)9(16,17)18)5(22)3(20)2(1-19)23-4(5)21/h2-4,19-22H,1H2/t2-,3-,4-,5-/m0/s1

>  <MOLECULAR_FORMULA>
C9H9F9O5

>  <AVERAGE_MASS>
368.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
368.030626857

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro(perfluoro-2-methylpentane)
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.3879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    3.4061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    3.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    2.9455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    1.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    4.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    3.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    4.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    5.1031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro(perfluoro-2-methylpentane)

>  <INPUT>
DTXSID80371528

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80371528

>  <PREFERRED_NAME>
2-Chloro(perfluoro-2-methylpentane)

>  <CASRN>
67437-97-2

>  <INCHIKEY>
NTLNMNNHUJOUOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6ClF13/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20

>  <MOLECULAR_FORMULA>
C6ClF13

>  <AVERAGE_MASS>
354.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.9480938

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-2-propenoic acid 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.3857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    2.7713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.4606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    4.1570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    2.8462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.6104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.6853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    0.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    1.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.2622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.7865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    0.0250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.4980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -2.0223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -1.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -2.7339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -3.2582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -2.4468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -3.9822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -4.4940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-2-propenoic acid 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester

>  <INPUT>
DTXSID10893405

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893405

>  <PREFERRED_NAME>
2-Chloro-2-propenoic acid 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester

>  <CASRN>
701909-41-3

>  <INCHIKEY>
CVMPVWSYSNATQO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-chloroprop-2-enoate

>  <SMILES>
[H]C([H])=C(Cl)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6ClF9O2/c1-4(10)5(20)21-3-2-6(11,12)7(13,14)8(15,16)9(17,18)19/h1-3H2

>  <MOLECULAR_FORMULA>
C9H6ClF9O2

>  <AVERAGE_MASS>
352.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.9912606

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    2.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.7942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    2.8137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    3.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    2.1670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    4.1865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    5.0261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    3.5285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    5.5594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    6.9322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    6.3989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    4.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

>  <INPUT>
DTXSID00895211

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895211

>  <PREFERRED_NAME>
2-Chloro-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

>  <CASRN>
110927-72-5

>  <INCHIKEY>
CVDYYPTVATXTLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6H2ClF9/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)16/h1H2

>  <MOLECULAR_FORMULA>
C6H2ClF9

>  <AVERAGE_MASS>
280.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.9701312

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.0678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.1636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    3.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    2.1577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    4.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    4.9933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    5.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    6.3715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    4.8803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    6.9025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    7.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    6.2473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    8.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    9.1167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    7.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    9.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   10.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    8.9586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   11.0033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674   12.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   11.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   10.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

>  <INPUT>
DTXSID50895403

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895403

>  <PREFERRED_NAME>
2-Chloro-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

>  <CASRN>
110927-73-6

>  <INCHIKEY>
TXEZRHDYRLWBDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C10H2ClF17/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1H2

>  <MOLECULAR_FORMULA>
C10H2ClF17

>  <AVERAGE_MASS>
480.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.9573565

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -2.1627   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.1000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.7002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -2.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    1.7752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    4.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    3.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    3.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.8502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.3250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    3.0753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <INPUT>
DTXSID60896360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896360

>  <PREFERRED_NAME>
2-Chloro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <CASRN>
1816284-43-1

>  <INCHIKEY>
ZUGSGANHTURLLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <SMILES>
FC(F)(F)C(F)(C1=CC=CN=C1Cl)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3ClF7N/c9-5-4(2-1-3-17-5)6(10,7(11,12)13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3ClF7N

>  <AVERAGE_MASS>
281.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.9842239

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-3-fluoropyridine-4-carboxylic acid
Actelion Java MolfileCreator 1.0

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.4460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -2.1117   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.1117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -3.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.2624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -3.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -4.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -4.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.6694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -3.3741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-3-fluoropyridine-4-carboxylic acid

>  <INPUT>
DTXSID30978602

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30978602

>  <PREFERRED_NAME>
2-Chloro-3-fluoropyridine-4-carboxylic acid

>  <CASRN>
628691-93-0

>  <INCHIKEY>
NWNWBLRKHOVSEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-3-fluoropyridine-4-carboxylic acid

>  <SMILES>
OC(=O)C1=C(F)C(Cl)=NC=C1

>  <INCHI_STRING>
InChI=1S/C6H3ClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)

>  <MOLECULAR_FORMULA>
C6H3ClFNO2

>  <AVERAGE_MASS>
175.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
121

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
174.9836342

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 53 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.4414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.0935   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -2.0935   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -3.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -3.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -4.1984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -4.1984   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -4.1984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -3.3519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -3.3519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -4.0268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -4.0268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584   -3.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -3.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4426   -3.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443   -3.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3006   -2.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268   -4.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -2.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -4.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6733   -3.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633   -5.7542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2110   -5.1708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -3.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -5.7542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -5.1708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0575   -3.7866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5475   -6.4177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5952   -5.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132   -3.7866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -6.4177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852   -5.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4418   -4.4386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9431   -7.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9794   -6.4864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601   -4.4386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386   -7.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3321   -6.4864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8260   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3274   -7.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3636   -7.1384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0070   -5.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -7.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790   -7.1384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7479   -7.8248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2216   -5.7542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7116   -8.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260   -7.8248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2540   -5.7542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7210   -8.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine

>  <INPUT>
DTXSID20584837

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20584837

>  <PREFERRED_NAME>
2-Chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine

>  <CASRN>
916770-15-5

>  <INCHIKEY>
CBCNBGCPSUHKHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC1=NC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(Cl)=N1

>  <INCHI_STRING>
InChI=1S/C21H12ClF26N3O2/c22-7-49-8(52-5-1-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)51-9(50-7)53-6-2-4-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h1-6H2

>  <MOLECULAR_FORMULA>
C21H12ClF26N3O2

>  <AVERAGE_MASS>
867.75

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
867.0202866

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.0984   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.8978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    3.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    4.7470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    6.3212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    4.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    4.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    6.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <INPUT>
DTXSID80896347

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896347

>  <PREFERRED_NAME>
2-Chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <CASRN>
1816286-71-1

>  <INCHIKEY>
AQYIGCRIXKCJIK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <SMILES>
FC(F)(F)C(F)(C1=CC=NC(Cl)=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3ClF7N/c9-5-3-4(1-2-17-5)6(10,7(11,12)13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3ClF7N

>  <AVERAGE_MASS>
281.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.9842239

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-4-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide
Actelion Java MolfileCreator 1.0

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -0.7210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.6340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.4863   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    2.4863   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -2.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -4.3138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    4.0776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.7653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    4.8856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    4.8856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    4.1646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    6.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    6.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299    7.2725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    7.2725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    6.5515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    8.8637   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    9.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   11.2630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    8.9508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   12.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   12.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475    9.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422    7.5087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   11.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036   12.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344   12.9662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   13.5380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   10.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875   14.9179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   14.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   12.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1333    9.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   10.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6430   11.7354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  7 10  1  0  0  0  0
 18 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-4-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <INPUT>
DTXSID20896467

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896467

>  <PREFERRED_NAME>
2-Chloro-4-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <CASRN>
862134-29-0

>  <INCHIKEY>
OYWNCANTEISSJB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-4-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <SMILES>
CN(C(=O)C1=CC=C(F)C=C1Cl)C1=CC=CC(C(=O)NC2=C(C)C=C(C=C2C)C(F)(C(F)(F)F)C(F)(F)F)=C1F

>  <INCHI_STRING>
InChI=1S/C26H18ClF9N2O2/c1-12-9-14(24(30,25(31,32)33)26(34,35)36)10-13(2)21(12)37-22(39)17-5-4-6-19(20(17)29)38(3)23(40)16-8-7-15(28)11-18(16)27/h4-11H,1-3H3,(H,37,39)

>  <MOLECULAR_FORMULA>
C26H18ClF9N2O2

>  <AVERAGE_MASS>
596.88

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
596.091309

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-4-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    2.4025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.8963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    3.2116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -2.0664   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -2.0664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.4896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.8049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -3.5103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -4.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -4.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -5.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -5.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -6.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -6.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -5.5891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -7.8422   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -8.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -7.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925  -10.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -8.4771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -6.1617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249  -10.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108  -10.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -9.9210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896  -10.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219  -11.3401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -9.2488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804  -11.8629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -7.8671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -8.4397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -9.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713  -13.0953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987  -11.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128  -12.5849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-4-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID30896453

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896453

>  <PREFERRED_NAME>
2-Chloro-4-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-87-8

>  <INCHIKEY>
XZFAVXHLIXQXBR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-4-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC=C(F)C=C2Cl)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17ClF8N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-7-6-16(27)11-19(18)26/h3-11H,1-2H3,(H,35,38)(H,36,37)

>  <MOLECULAR_FORMULA>
C25H17ClF8N2O2

>  <AVERAGE_MASS>
564.86

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
564.0850808

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.3378   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -3.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -3.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.2332   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -4.2466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -4.2466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    0.3068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.3068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -3.4488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    1.8778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    1.8778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    3.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    3.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    3.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    4.9462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    5.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    5.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    6.5171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    8.0881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    6.5908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    6.5908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80896180

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896180

>  <PREFERRED_NAME>
2-Chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate

>  <CASRN>
1131890-97-5

>  <INCHIKEY>
NPAMPMCSCRUCAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate

>  <SMILES>
COC1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=C1

>  <INCHI_STRING>
InChI=1S/C11H6ClF9O4S/c1-24-5-2-3-7(6(12)4-5)25-26(22,23)11(20,21)9(15,16)8(13,14)10(17,18)19/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C11H6ClF9O4S

>  <AVERAGE_MASS>
440.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.953161

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    2.3314   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    3.8776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    4.6507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    6.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    7.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    6.2694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    6.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    7.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    4.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <INPUT>
DTXSID30896352

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896352

>  <PREFERRED_NAME>
2-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <CASRN>
1807450-20-9

>  <INCHIKEY>
FGWMYARQPFCFQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <SMILES>
FC(F)(F)C(F)(C1=CN=C(Cl)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3ClF7N/c9-5-2-1-4(3-17-5)6(10,7(11,12)13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3ClF7N

>  <AVERAGE_MASS>
281.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.9842239

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -2.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.6980   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.8716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -2.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -4.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    1.7979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -5.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -4.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -4.2449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    2.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    2.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -4.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -4.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -2.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID60896385

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896385

>  <PREFERRED_NAME>
2-Chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <CASRN>
1262665-50-8

>  <INCHIKEY>
RHQBQSSQBXDLAT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <SMILES>
NC1=C(OC(F)F)C=C(C=C1Cl)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5ClF9NO/c11-4-1-3(2-5(6(4)21)22-7(12)13)8(14,9(15,16)17)10(18,19)20/h1-2,7H,21H2

>  <MOLECULAR_FORMULA>
C10H5ClF9NO

>  <AVERAGE_MASS>
361.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
360.991595

>  <MOL_FILE>
MOL_FILE

$$$$
2-Chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.7178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    1.7127   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -2.8965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -2.0779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    0.2015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -4.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -0.5163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -5.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -4.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -4.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -4.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -5.7426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -2.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -4.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -2.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -5.7426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID20896361

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896361

>  <PREFERRED_NAME>
2-Chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <CASRN>
1630969-89-9

>  <INCHIKEY>
BHBBDCWGTJHGCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <SMILES>
CCC1=C(N)C(Cl)=CC(=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9ClF7N/c1-2-5-3-6(4-7(12)8(5)20)9(13,10(14,15)16)11(17,18)19/h3-4H,2,20H2,1H3

>  <MOLECULAR_FORMULA>
C11H9ClF7N

>  <AVERAGE_MASS>
323.64

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.0311741

>  <MOL_FILE>
MOL_FILE

$$$$
2-Cyanoethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl N,N-dipropan-2-ylphosphoramidoite
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.7083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.7083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5631   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    0.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    2.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -0.6228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.6228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    3.9199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    1.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    3.9199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    0.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    0.9647   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7774   -0.5373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712    0.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -1.7463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329   -1.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9266    0.1099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246   -2.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4884   -1.9538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821   -0.5984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7801   -3.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8439   -2.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6376   -1.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1478   -3.8711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1993   -3.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9931   -2.0027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4911   -4.5671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5548   -4.0664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3486   -2.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8466   -5.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9103   -4.7625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7041   -3.4070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2020   -5.9715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2658   -5.4708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6213   -6.1668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0595   -4.1153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5575   -6.6797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  3  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
2-Cyanoethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl N,N-dipropan-2-ylphosphoramidoite

>  <INPUT>
DTXSID90896055

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896055

>  <PREFERRED_NAME>
2-Cyanoethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl N,N-dipropan-2-ylphosphoramidoite

>  <CASRN>
1036029-24-9

>  <INCHIKEY>
YJOBDVVNYPAREN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Cyanoethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl N,N-dipropan-2-ylphosphoramidoite

>  <SMILES>
CC(C)N(C(C)C)P(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC#N

>  <INCHI_STRING>
InChI=1/C20H24F17N2O2P/c1-11(2)39(12(3)4)42(41-10-6-8-38)40-9-5-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,5-7,9-10H2,1-4H3

>  <MOLECULAR_FORMULA>
C20H24F17N2O2P

>  <AVERAGE_MASS>
678.371

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
678.13039379

>  <MOL_FILE>
MOL_FILE

$$$$
2-Cyanophenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.3590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.2242   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.6402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.8311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -2.0553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.3931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    1.6622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -2.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -2.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.4380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    2.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -4.1218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -4.1218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    3.8523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    1.2691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    3.3244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.0445   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -4.7732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948    4.1555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    4.6834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    2.1002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  3  0  0  0  0
 16 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-Cyanophenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID40896121

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896121

>  <PREFERRED_NAME>
2-Cyanophenyl nonafluorobutane-1-sulfonate

>  <CASRN>
873838-37-0

>  <INCHIKEY>
QYJKOHQHCLZHIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Cyanophenyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CC=CC=C1C#N

>  <INCHI_STRING>
InChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-4-2-1-3-6(7)5-21/h1-4H

>  <MOLECULAR_FORMULA>
C11H4F9NO3S

>  <AVERAGE_MASS>
401.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.976817634

>  <MOL_FILE>
MOL_FILE

$$$$
2-Diazo-4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.6633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -1.9318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.7448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -2.6067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -2.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -3.2817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.6051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738   -2.6882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.8387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -4.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -4.8178   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -4.8178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.4927   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408   -3.9566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -6.2840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   -6.9590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -6.9590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -8.4253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -8.4253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -9.1002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
>  <Molecule Name>
2-Diazo-4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione

>  <INPUT>
DTXSID90896136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896136

>  <PREFERRED_NAME>
2-Diazo-4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione

>  <CASRN>
872186-76-0

>  <INCHIKEY>
TUUJHDIWSQTICP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Diazo-4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C(=[N+]=[N-])C(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F7N2O2/c13-10(14,11(15,16)12(17,18)19)9(23)7(21-20)8(22)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F7N2O2

>  <AVERAGE_MASS>
342.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.02392455

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal (2,4-dinitrophenyl)hydrazone
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    1.1770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    2.3661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    2.2448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.2548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.7887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -1.7109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -1.5895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -2.6330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506   -0.4126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -2.5117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -3.5431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820   -1.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033   -3.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355   -4.4653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -2.2448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -4.3561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937   -3.7979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -5.7636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -2.2448   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -6.1761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1075   -1.6866   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623   -0.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1732    0.9343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    0.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    0.5218   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4280    2.4874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9761    1.9778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.5895   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -0.8858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    3.0456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539    4.5987   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4129    5.1569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    5.6665   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  4  29   1  33  -1  35   1  37  -1
M  END
>  <Molecule Name>
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal (2,4-dinitrophenyl)hydrazone

>  <INPUT>
DTXSID20897196

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897196

>  <PREFERRED_NAME>
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal (2,4-dinitrophenyl)hydrazone

>  <CASRN>
136022-83-8

>  <INCHIKEY>
YFSDHUFAFMHXNT-KSJARQFSSA-N

>  <IUPAC_NAME>
(2E)-1-(2,4-Dinitrophenyl)-2-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylidene)hydrazine

>  <SMILES>
CCC(\C=N\NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H11F13N4O4/c1-2-7(6-30-31-9-4-3-8(32(34)35)5-10(9)33(36)37)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7,31H,2H2,1H3/b30-6+

>  <MOLECULAR_FORMULA>
C16H11F13N4O4

>  <AVERAGE_MASS>
570.267

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.057270969

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -2.8353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -5.7458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -5.7458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -7.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -7.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -7.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -8.7316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -8.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -8.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269  -10.1869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151  -10.9145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194  -10.9145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398  -12.3698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571  -10.0990   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947  -12.3698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

>  <INPUT>
DTXSID50895584

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895584

>  <PREFERRED_NAME>
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

>  <CASRN>
136022-87-2

>  <INCHIKEY>
AYYYDLPIWJFWNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

>  <SMILES>
CCC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H7F13O2/c1-2-3(4(24)25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,2H2,1H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.0941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.0941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.2473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -3.5359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -3.3413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.7577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -1.8995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -4.1996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -4.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -2.0254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -4.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -4.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538   -2.6891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -5.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -4.7259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3762   -5.4011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -3.3413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -5.9732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

>  <INPUT>
DTXSID00818945

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00818945

>  <PREFERRED_NAME>
2-Ethyl-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

>  <CASRN>
61282-83-5

>  <INCHIKEY>
INASZJPFWJZLGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

>  <SMILES>
CCC(C=O)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F12O/c1-2-4(3-23)5(11)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)22/h3H,2H2,1H3

>  <MOLECULAR_FORMULA>
C10H6F12O

>  <AVERAGE_MASS>
370.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.022702769

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-3-(ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.1556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.4048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -1.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -4.3237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.5358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -2.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -4.3237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    0.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.7693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    0.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -3.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -2.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -3.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -3.5138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -5.7691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-3-(ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID70896396

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896396

>  <PREFERRED_NAME>
2-Ethyl-3-(ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-66-3

>  <INCHIKEY>
NAHRLDLWXIFVMJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-3-(ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCSC1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C14H13F7O2S/c1-3-7-8(11(22)23)5-6-9(10(7)24-4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O2S

>  <AVERAGE_MASS>
378.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.052447974

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.8059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.3930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -3.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.3515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -3.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.3515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    3.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    3.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -4.3149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -2.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -4.3149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -2.0706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796    0.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -1.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -3.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076   -2.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.2982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -3.5089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -5.7532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <INPUT>
DTXSID10896436

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896436

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <CASRN>
1355554-99-2

>  <INCHIKEY>
SSVYLSFHMOYLBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)CC(C)C

>  <INCHI_STRING>
InChI=1/C16H17F7O3S/c1-4-9-10(13(24)25)5-6-11(12(9)27(26)7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O3S

>  <AVERAGE_MASS>
422.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.078662722

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.3988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -3.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -3.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.9898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.6779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -4.3253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    0.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -2.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -4.3253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -2.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    0.2610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -1.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -3.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -2.6723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -3.3062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -5.7671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -3.5174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <INPUT>
DTXSID20896447

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896447

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <CASRN>
1355555-21-3

>  <INCHIKEY>
TTYMXZBACADDNW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)CC(C)C

>  <INCHI_STRING>
InChI=1S/C16H17F7O4S/c1-4-9-10(13(24)25)5-6-11(12(9)28(26,27)7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O4S

>  <AVERAGE_MASS>
438.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.073577342

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.8033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -2.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -0.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -3.6089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -3.6089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -4.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -0.5562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -2.5954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -4.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -2.0763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    0.2472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -1.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.8281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -3.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -2.6819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.5224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -5.7717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <INPUT>
DTXSID50896430

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896430

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <CASRN>
1355555-05-3

>  <INCHIKEY>
RAEYMZSRWYHJQP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)C(C)(C)C

>  <INCHI_STRING>
InChI=1/C16H17F7O3S/c1-5-8-9(12(24)25)6-7-10(11(8)27(26)13(2,3)4)14(17,15(18,19)20)16(21,22)23/h6-7H,5H2,1-4H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O3S

>  <AVERAGE_MASS>
422.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.078662722

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    1.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    3.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -3.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -3.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -4.3118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.1982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -2.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -4.3118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -2.0692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757    0.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -1.7718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.8302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -3.8038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -2.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -3.2958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -3.5065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -5.7491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <INPUT>
DTXSID80896443

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896443

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <CASRN>
1355555-26-8

>  <INCHIKEY>
JERIDHIJIGOGPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(C)(C)C

>  <INCHI_STRING>
InChI=1S/C16H17F7O4S/c1-5-8-9(12(24)25)6-7-10(11(8)28(26,27)13(2,3)4)14(17,15(18,19)20)16(21,22)23/h6-7H,5H2,1-4H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O4S

>  <AVERAGE_MASS>
438.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.073577342

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.8034   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -3.6092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -3.6092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -1.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -4.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -0.5562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -2.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -4.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -2.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116    0.2472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -1.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.8281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -3.8317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -2.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -3.3126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.5227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -5.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfinyl)benzoic acid

>  <INPUT>
DTXSID90896414

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896414

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfinyl)benzoic acid

>  <CASRN>
1355554-84-5

>  <INCHIKEY>
YLKVZAFTIYTNFW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfinyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(C)=O

>  <INCHI_STRING>
InChI=1/C13H11F7O3S/c1-3-6-7(10(21)22)4-5-8(9(6)24(2)23)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O3S

>  <AVERAGE_MASS>
380.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
380.031712529

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -2.1621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -2.1621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -3.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -3.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -1.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -4.3243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.1988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.5467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -2.5846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -4.3243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -2.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    0.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -1.7769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    0.8325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -3.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -2.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -3.5166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -5.7657   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfonyl)benzoic acid

>  <INPUT>
DTXSID20896422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896422

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfonyl)benzoic acid

>  <CASRN>
1355555-09-7

>  <INCHIKEY>
GQADKNZFMBVXHH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methanesulfonyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(C)(=O)=O

>  <INCHI_STRING>
InChI=1S/C13H11F7O4S/c1-3-6-7(10(21)22)4-5-8(9(6)25(2,23)24)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O4S

>  <AVERAGE_MASS>
396.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.026627149

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methylsulfanyl)benzoic acid
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -2.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -2.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -3.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -3.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -4.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -0.5578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -2.6033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -4.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.0826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    0.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -1.7975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -3.8429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -3.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -3.5330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -5.7891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methylsulfanyl)benzoic acid

>  <INPUT>
DTXSID70896391

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896391

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methylsulfanyl)benzoic acid

>  <CASRN>
1355554-62-9

>  <INCHIKEY>
MKXUBDUGXDCTII-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(methylsulfanyl)benzoic acid

>  <SMILES>
CCC1=C(SC)C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F7O2S/c1-3-6-7(10(21)22)4-5-8(9(6)23-2)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O2S

>  <AVERAGE_MASS>
364.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.036797909

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.8080   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    2.3992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -3.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -1.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    3.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -4.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -0.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -2.5857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -4.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -2.0760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    0.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.8329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -1.7777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -3.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -2.6727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -3.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -3.5181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -5.7681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfinyl)benzoic acid

>  <INPUT>
DTXSID30896433

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896433

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfinyl)benzoic acid

>  <CASRN>
1355554-90-3

>  <INCHIKEY>
KCAOHFXHRQVGFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfinyl)benzoic acid

>  <SMILES>
CCCS(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-3-7-26(25)11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    2.3945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -3.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -1.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -3.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -1.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    3.9825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.1985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -2.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -4.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -2.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.8312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   -1.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -3.8088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -2.6674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -3.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -5.7566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.5110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfonyl)benzoic acid

>  <INPUT>
DTXSID20896442

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896442

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfonyl)benzoic acid

>  <CASRN>
1355555-13-3

>  <INCHIKEY>
NRFZIUTWAUXCMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-1-sulfonyl)benzoic acid

>  <SMILES>
CCCS(=O)(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O4S/c1-3-7-27(25,26)11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -2.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    2.4025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -3.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -4.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -0.5477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -2.5892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -4.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.0788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    0.2614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -1.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.8340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -3.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282   -2.6763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -3.3112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.5228   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -5.7759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfinyl)benzoic acid

>  <INPUT>
DTXSID40896424

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896424

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfinyl)benzoic acid

>  <CASRN>
1355554-94-7

>  <INCHIKEY>
QPHRSUKAALEXCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfinyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)C(C)C

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-4-8-9(12(23)24)5-6-10(11(8)26(25)7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.4037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.4037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -3.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -3.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -4.3118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.5328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -2.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -4.3118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -2.0568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    0.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -1.7594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -3.7914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -2.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -3.2834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -3.5065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -5.7491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfonyl)benzoic acid

>  <INPUT>
DTXSID10896431

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896431

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfonyl)benzoic acid

>  <CASRN>
1355555-15-5

>  <INCHIKEY>
PXNMPRLSQFHPTD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propane-2-sulfonyl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(C)C

>  <INCHI_STRING>
InChI=1S/C15H15F7O4S/c1-4-8-9(12(23)24)5-6-10(11(8)27(25,26)7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.7093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.7093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.1527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -2.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    1.7670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    1.7670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -4.3055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -4.3055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    4.8779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    3.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    3.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    1.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    0.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    3.0611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -5.0147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -5.0147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid

>  <INPUT>
DTXSID00896405

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896405

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid

>  <CASRN>
1355554-68-5

>  <INCHIKEY>
DBHZHJRABYVYDT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid

>  <SMILES>
CCCSC1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O2S/c1-3-7-25-11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(2-methylpropyl)sulfanyl]benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    0.0993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.0993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    1.6882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -2.8551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.8551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -0.6083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.6882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.0482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.7627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    3.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    1.7627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -4.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    4.8661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    3.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    3.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    1.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178    3.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -5.0026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -5.0026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <INPUT>
DTXSID10896411

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896411

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <CASRN>
1355554-74-3

>  <INCHIKEY>
LUCAYPQGWNVYFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <SMILES>
CCC1=C(SCC(C)C)C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H17F7O2S/c1-4-9-10(13(24)25)5-6-11(12(9)26-7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O2S

>  <AVERAGE_MASS>
406.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.083748102

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(propan-2-yl)sulfanyl]benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.8113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -2.1718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.1718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.4090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -3.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -3.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -4.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.0250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -0.5492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.5962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -4.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -2.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    0.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.7849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -3.8319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -2.6836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -3.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -3.5323   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -5.7915   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <INPUT>
DTXSID50896399

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896399

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <CASRN>
1355554-70-9

>  <INCHIKEY>
UWANKTMJFLSJKU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <SMILES>
CCC1=C(SC(C)C)C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H15F7O2S/c1-4-8-9(12(23)24)5-6-10(11(8)25-7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -3.1004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -1.6107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -3.5969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -2.3132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -4.7959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -2.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -4.2994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    0.7267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -1.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.2768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243    0.8114   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    3.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID90896338

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896338

>  <PREFERRED_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <CASRN>
273735-34-5

>  <INCHIKEY>
FQPRLZDVXVSBBL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

>  <SMILES>
CCC1=CC(=CC=C1N)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F7N/c1-2-6-5-7(3-4-8(6)19)9(12,10(13,14)15)11(16,17)18/h3-5H,2,19H2,1H3

>  <MOLECULAR_FORMULA>
C11H10F7N

>  <AVERAGE_MASS>
289.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.070146467

>  <MOL_FILE>
MOL_FILE

$$$$
2-Ethylhexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -4.3255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.8091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -4.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -4.0396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.4294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -4.7605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -3.2317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -5.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -1.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -5.9910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -4.4622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -6.5006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.0249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -7.7311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -7.2215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -5.6927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    1.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    1.4791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    2.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809    1.5537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.9334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
2-Ethylhexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID00896521

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896521

>  <PREFERRED_NAME>
2-Ethylhexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
340034-61-9

>  <INCHIKEY>
FXZCUFFOPKNPDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Ethylhexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCCCC(CC)COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H17F11O3/c1-3-5-6-8(4-2)7-27-9(26)10(15,12(18,19)20)28-14(24,25)11(16,17)13(21,22)23/h8H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H17F11O3

>  <AVERAGE_MASS>
442.269

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
442.1002042

>  <MOL_FILE>
MOL_FILE

$$$$
2-Fluoro-3-(4-fluoro-2-nitrobenzamido)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.1376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    1.6585   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -0.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    2.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -2.0516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -4.2752   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.7445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    4.0295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    4.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    4.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -6.4127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -4.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    4.1155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    6.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    6.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -7.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -7.1130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -4.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -2.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    4.9140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    2.6904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    7.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -6.3145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.7714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -7.0147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867   -7.7149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -8.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216   -5.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -9.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -7.4324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -8.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201   -4.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054   -4.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852   -6.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  2  0  0  0  0
 23 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
  8 10  1  0  0  0  0
 22 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  2  20   1  28  -1
M  END
>  <Molecule Name>
2-Fluoro-3-(4-fluoro-2-nitrobenzamido)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID80896468

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896468

>  <PREFERRED_NAME>
2-Fluoro-3-(4-fluoro-2-nitrobenzamido)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-14-0

>  <INCHIKEY>
MIPUSCPBEUAWLF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Fluoro-3-(4-fluoro-2-nitrobenzamido)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=C(F)C=C2[N+]([O-])=O)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16F9N3O4/c1-11-8-13(23(28,24(29,30)31)25(32,33)34)9-12(2)20(11)36-22(39)16-4-3-5-17(19(16)27)35-21(38)15-7-6-14(26)10-18(15)37(40)41/h3-10H,1-2H3,(H,35,38)(H,36,39)

>  <MOLECULAR_FORMULA>
C25H16F9N3O4

>  <AVERAGE_MASS>
593.406

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
593.099709474

>  <MOL_FILE>
MOL_FILE

$$$$
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3757   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.0866   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    3.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    2.4747   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    4.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    0.1856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    6.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    4.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    4.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249   -0.5197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.5591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -1.0394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    4.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    3.4027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    6.4219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    6.4219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    3.4027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    2.9325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    2.3510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    0.8538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -1.7447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <INPUT>
DTXSID70896376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896376

>  <PREFERRED_NAME>
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <CASRN>
10271-36-0

>  <INCHIKEY>
LYVHRRLFROJYNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine

>  <SMILES>
FC1=NC(=NC(=N1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9F15N3/c10-3-26-1(4(11,6(13,14)15)7(16,17)18)25-2(27-3)5(12,8(19,20)21)9(22,23)24

>  <MOLECULAR_FORMULA>
C9F15N3

>  <AVERAGE_MASS>
435.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.985269457

>  <MOL_FILE>
MOL_FILE

$$$$
2-Fluoro-4-(nonafluorobutyl)aniline
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -1.3342   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    2.4480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    4.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    4.7858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.7858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    6.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    6.3525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    6.3525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    7.8458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    7.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    7.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    9.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   10.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    9.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    9.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
2-Fluoro-4-(nonafluorobutyl)aniline

>  <INPUT>
DTXSID00635255

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00635255

>  <PREFERRED_NAME>
2-Fluoro-4-(nonafluorobutyl)aniline

>  <CASRN>
821791-47-3

>  <INCHIKEY>
BJNZZIIYZAWKDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Fluoro-4-(nonafluorobutyl)aniline

>  <SMILES>
NC1=C(F)C=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F10N/c11-5-3-4(1-2-6(5)21)7(12,13)8(14,15)9(16,17)10(18,19)20/h1-3H,21H2

>  <MOLECULAR_FORMULA>
C10H5F10N

>  <AVERAGE_MASS>
329.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.026230795

>  <MOL_FILE>
MOL_FILE

$$$$
2-Hydroxyethyl heptadecafluorononanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.6514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -1.8755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.7075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.9316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -3.1557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.5727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -2.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -1.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -3.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943   -3.2231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6366   -1.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -4.4472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532   -3.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.5044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4906   -5.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -4.5034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3431   -3.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8607   -5.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8710   -5.1547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7020   -3.7958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1971   -6.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2298   -5.7948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2972   -7.2099   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5887   -4.9638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9476   -5.6039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3064   -4.7729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6653   -5.4130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
2-Hydroxyethyl heptadecafluorononanoate

>  <INPUT>
DTXSID10534164

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10534164

>  <PREFERRED_NAME>
2-Hydroxyethyl heptadecafluorononanoate

>  <CASRN>
92746-93-5

>  <INCHIKEY>
OSZDQCXIGLZJLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Hydroxyethyl heptadecafluorononanoate

>  <SMILES>
OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F17O3/c12-4(13,3(30)31-2-1-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h29H,1-2H2

>  <MOLECULAR_FORMULA>
C11H5F17O3

>  <AVERAGE_MASS>
508.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
507.996722792

>  <MOL_FILE>
MOL_FILE

$$$$
2-Iodo-1h,1h,2h,3h,3h-perfluorodecan-1-ol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    2.3673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    2.3673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.6596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    1.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.9518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -0.2563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    2.3063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    0.2441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.5986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -0.9640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.4637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389    0.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -1.6718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002   -1.1715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934    0.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925   -2.3795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   -1.8792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3479   -0.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470   -3.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9092   -2.5870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2637   -3.2947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7024   -1.2325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015   -3.7950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
2-Iodo-1h,1h,2h,3h,3h-perfluorodecan-1-ol

>  <INPUT>
DTXSID20382618

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382618

>  <PREFERRED_NAME>
2-Iodo-1h,1h,2h,3h,3h-perfluorodecan-1-ol

>  <CASRN>
16083-64-0

>  <INCHIKEY>
DQVFKOBJDNVRJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluoro-2-iododecan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3,27H,1-2H2

>  <MOLECULAR_FORMULA>
C10H6F15IO

>  <AVERAGE_MASS>
554.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.92238

>  <MOL_FILE>
MOL_FILE

$$$$
2-Iodo-3-(tridecafluorohexyl)thiophene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.4043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -1.7518   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.5268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.2573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    2.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    3.6628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    3.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    3.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    5.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    5.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    5.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    6.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    6.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    6.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    8.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    8.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    9.9349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   11.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   10.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   10.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Molecule Name>
2-Iodo-3-(tridecafluorohexyl)thiophene

>  <INPUT>
DTXSID80896009

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896009

>  <PREFERRED_NAME>
2-Iodo-3-(tridecafluorohexyl)thiophene

>  <CASRN>
1453469-53-8

>  <INCHIKEY>
RKYATAJCHIWJFK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Iodo-3-(tridecafluorohexyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=C(I)SC=C1

>  <INCHI_STRING>
InChI=1S/C10H2F13IS/c11-5(12,3-1-2-25-4(3)24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H

>  <MOLECULAR_FORMULA>
C10H2F13IS

>  <AVERAGE_MASS>
528.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.87143

>  <MOL_FILE>
MOL_FILE

$$$$
2-Iodo-4-(tridecafluorohexyl)thiophene
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.2579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.3304   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    2.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    2.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    3.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    5.2008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    5.2734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    5.2734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    6.7489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    6.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    6.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    8.2971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    8.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    8.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    9.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    9.9178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    9.9178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   11.3934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   11.4659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   11.4659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   12.9415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   14.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   13.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   13.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Molecule Name>
2-Iodo-4-(tridecafluorohexyl)thiophene

>  <INPUT>
DTXSID90896010

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896010

>  <PREFERRED_NAME>
2-Iodo-4-(tridecafluorohexyl)thiophene

>  <CASRN>
1453469-60-7

>  <INCHIKEY>
IHWUPJCZUQXEQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Iodo-4-(tridecafluorohexyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CSC(I)=C1

>  <INCHI_STRING>
InChI=1S/C10H2F13IS/c11-5(12,3-1-4(24)25-2-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H

>  <MOLECULAR_FORMULA>
C10H2F13IS

>  <AVERAGE_MASS>
528.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.87143

>  <MOL_FILE>
MOL_FILE

$$$$
2-Iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.8567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    0.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -1.2451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    1.0509   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    0.3770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254    1.2337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156    1.4279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703    2.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    0.1828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9607    2.2731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    3.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232    1.0281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058    3.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3605    4.5120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8683    1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509    3.9866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5941    5.3687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476    2.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6959    4.8433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3699    3.5982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392    6.2254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9410    5.6886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861    6.5338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6150    4.4435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0843    7.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
2-Iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide

>  <INPUT>
DTXSID20464266

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20464266

>  <PREFERRED_NAME>
2-Iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide

>  <CASRN>
852527-50-5

>  <INCHIKEY>
SAQMTNGZQLPXJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNC(=O)CI

>  <INCHI_STRING>
InChI=1S/C11H9F13INO/c12-6(13,2-1-3-26-5(27)4-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,26,27)

>  <MOLECULAR_FORMULA>
C11H9F13INO

>  <AVERAGE_MASS>
545.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
544.95213

>  <MOL_FILE>
MOL_FILE

$$$$
2-Iodoperfluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.2565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.5129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.9280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -2.6104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.5416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -3.1845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    0.9315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    1.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Iodoperfluorobutane

>  <INPUT>
DTXSID20379427

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379427

>  <PREFERRED_NAME>
2-Iodoperfluorobutane

>  <CASRN>
375-51-9

>  <INCHIKEY>
FBJVLVWUMYWJMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,4,4-Nonafluoro-3-iodobutane

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

>  <INCHI_STRING>
InChI=1/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13

>  <MOLECULAR_FORMULA>
C4F9I

>  <AVERAGE_MASS>
345.934

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.8901

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methoxyethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    2.1337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    4.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    3.4793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.9882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    5.0311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    2.7762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.5819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    5.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    5.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    6.5829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    6.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    6.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    8.1346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    9.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    8.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    8.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -2.2185   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -3.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methoxyethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID40896505

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896505

>  <PREFERRED_NAME>
2-Methoxyethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
340034-67-5

>  <INCHIKEY>
QADFBNKJQJPIGV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methoxyethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
COCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F11O4/c1-22-2-3-23-4(21)5(10,7(13,14)15)24-9(19,20)6(11,12)8(16,17)18/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F11O4

>  <AVERAGE_MASS>
388.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.016868498

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methoxyperfluoro(2,5-di(propan-2-yl)oxolane)
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -1.4503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.7227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.7650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.8060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.7638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -3.9952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.9553   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -4.4604   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -5.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -0.0274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -1.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -2.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -4.4056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -4.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -6.4717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -6.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -0.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169   -1.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    0.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -4.3099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -3.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -3.3932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -7.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -7.8535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -6.0338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -7.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -7.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -6.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methoxyperfluoro(2,5-di(propan-2-yl)oxolane)

>  <INPUT>
DTXSID80889254

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80889254

>  <PREFERRED_NAME>
2-Methoxyperfluoro(2,5-di(propan-2-yl)oxolane)

>  <CASRN>
957209-18-6

>  <INCHIKEY>
YRGYOFYTTFLPQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4-Pentafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methoxyoxolane

>  <SMILES>
COC1(OC(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H3F19O2/c1-31-7(3(13,10(25,26)27)11(28,29)30)5(16,17)4(14,15)6(18,32-7)2(12,8(19,20)21)9(22,23)24/h1H3

>  <MOLECULAR_FORMULA>
C11H3F19O2

>  <AVERAGE_MASS>
528.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.982964434

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methyl-2-trifluoromethylperfluoropentane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -1.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.5542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -3.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -2.7952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -4.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -1.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470   -4.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -5.2290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -3.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -5.2290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555   -0.7711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1206   -2.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -0.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methyl-2-trifluoromethylperfluoropentane

>  <INPUT>
DTXSID60467913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60467913

>  <PREFERRED_NAME>
2-Methyl-2-trifluoromethylperfluoropentane

>  <CASRN>
100645-99-6

>  <INCHIKEY>
YYCWIWYZXFOZFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-methyl-4-(trifluoromethyl)pentane

>  <SMILES>
CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13/c1-2(5(12,13)14,6(15,16)17)3(8,9)4(10,11)7(18,19)20/h1H3

>  <MOLECULAR_FORMULA>
C7H3F13

>  <AVERAGE_MASS>
334.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.002716216

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methyl-N-(2-methyl-5-(((1,3-bis((perfluoro-9-methyldecyl)ethylthio)-2-propoxy)carbonyl)amino)phenyl)-1-aziridinecarboxamide
Actelion Java MolfileCreator 1.0

 95 96  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.1060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    1.5523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.9896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.6687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.9882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -2.1150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    0.5627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    3.1046   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -2.7166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -1.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -3.2211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.5433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.6791   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    4.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -2.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.8226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -4.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    2.1150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    4.6570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -4.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -3.4927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -5.4331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0229    2.2315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    3.5509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    6.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -4.5987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -6.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -6.5391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8572    3.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    4.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    5.4913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    6.9272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    7.5288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -7.1407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -5.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078   -7.6452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4872    3.7838   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2557    5.1033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    8.3631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    6.9272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    8.9646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -6.8108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -8.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -8.7512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3215    5.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0901    6.5391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    8.3631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    9.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   10.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -9.3527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541   -7.9168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108   -9.8572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7200    6.6556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9515    5.3361   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   11.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    9.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   11.8558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749  -10.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556   -9.0229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123  -11.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4068    4.7346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4068    6.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   11.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   12.6902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   13.2917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764  -11.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572  -10.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138  -12.1857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2411    3.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   14.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   12.6902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   14.7276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587  -11.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -9.5080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   -9.4109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780  -12.7872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588  -10.5558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154  -13.2917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   14.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   15.5620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   16.1635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   16.9979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   15.5620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   17.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   18.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   16.9979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   19.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   18.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   16.4934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   16.3964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   19.8697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   17.6382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497   20.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  2  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 47 55  2  0  0  0  0
 47 56  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  0  0  0  0
 54 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 59 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 62 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 63 71  1  1  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 67 74  1  0  0  0  0
 69 75  1  0  0  0  0
 69 76  1  0  0  0  0
 69 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 70 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  1  0  0  0  0
 88 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
 32 40  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methyl-N-(2-methyl-5-(((1,3-bis((perfluoro-9-methyldecyl)ethylthio)-2-propoxy)carbonyl)amino)phenyl)-1-aziridinecarboxamide

>  <INPUT>
DTXSID00880960

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880960

>  <PREFERRED_NAME>
2-Methyl-N-(2-methyl-5-(((1,3-bis((perfluoro-9-methyldecyl)ethylthio)-2-propoxy)carbonyl)amino)phenyl)-1-aziridinecarboxamide

>  <CASRN>
72779-04-5

>  <INCHIKEY>
KGMRHDNQVLRBQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3-Bis{[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl]sulfanyl}propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamatato

>  <SMILES>
CC1CN1C(=O)NC1=C(C)C=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C41H27F46N3O3S2/c1-13-3-4-15(9-17(13)89-18(91)90-10-14(90)2)88-19(92)93-16(11-94-7-5-20(42,43)24(48,49)28(56,57)32(64,65)36(72,73)34(68,69)30(60,61)26(52,53)22(46,38(76,77)78)39(79,80)81)12-95-8-6-21(44,45)25(50,51)29(58,59)33(66,67)37(74,75)35(70,71)31(62,63)27(54,55)23(47,40(82,83)84)41(85,86)87/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,88,92)(H,89,91)

>  <MOLECULAR_FORMULA>
C41H27F46N3O3S2

>  <AVERAGE_MASS>
1547.73

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1547.075929587

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methylprop-1-en-1-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.1510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.6584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.3614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -1.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    1.7327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.2871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    0.2228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -2.3020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    0.2970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.8069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    0.2970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    0.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    1.8812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -1.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methylprop-1-en-1-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID20895930

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895930

>  <PREFERRED_NAME>
2-Methylprop-1-en-1-yl nonafluorobutane-1-sulfonate

>  <CASRN>
84224-48-6

>  <INCHIKEY>
YXLCUSYNDAFUJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methylprop-1-en-1-yl nonafluorobutane-1-sulfonate

>  <SMILES>
CC(C)=COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O3S/c1-4(2)3-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C8H7F9O3S

>  <AVERAGE_MASS>
354.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methylpropyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    0.6430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    2.6931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    4.0397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    3.4817   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.9895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.7781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.5823   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    5.1073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    5.1073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    6.5873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    6.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    6.6601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    8.1401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.5285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    9.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    8.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    8.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624   -2.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID00896506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896506

>  <PREFERRED_NAME>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
183873-54-3

>  <INCHIKEY>
FOVHLTOENOSCBW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CC(C)COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H9F11O3/c1-4(2)3-23-5(22)6(11,8(14,15)16)24-10(20,21)7(12,13)9(17,18)19/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F11O3

>  <AVERAGE_MASS>
386.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.037603943

>  <MOL_FILE>
MOL_FILE

$$$$
2-Methylpropyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.6192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.6917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.2175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -1.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    1.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.9575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.9575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    0.8700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    2.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -3.3591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399    2.2112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    3.6854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9841    4.2412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    5.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7695    5.5825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    5.7758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3254    3.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -5.4495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -3.2625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    5.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    5.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    6.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    6.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    6.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    8.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    9.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    8.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    8.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID70896750

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896750

>  <PREFERRED_NAME>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
340036-47-7

>  <INCHIKEY>
YZDSELBNEDMUEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methylpropyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CC(C)COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F17O4/c1-4(2)3-32-5(31)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H9F17O4

>  <AVERAGE_MASS>
552.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.022937541

>  <MOL_FILE>
MOL_FILE

$$$$
2-Perfluoroheptene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.0898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -2.0898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -3.5287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -2.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.7080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -3.3345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -2.4895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -0.3997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    0.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -1.6444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.7994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    1.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    2.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    2.6722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-Perfluoroheptene

>  <INPUT>
DTXSID10694136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10694136

>  <PREFERRED_NAME>
2-Perfluoroheptene

>  <CASRN>
1582-32-7

>  <INCHIKEY>
UGHJWZHBCXGSAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,5,5,6,6,7,7,7-Tetradecafluorohept-2-ene

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

>  <INCHI_STRING>
InChI=1S/C7F14/c8-1(2(9)4(12,13)14)3(10,11)5(15,16)6(17,18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14

>  <AVERAGE_MASS>
350.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
2-Perfluoropropyl-2-propanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.6606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.8967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.3213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.5573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -0.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -3.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -2.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -3.3139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -3.8893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
2-Perfluoropropyl-2-propanol

>  <INPUT>
DTXSID20337244

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20337244

>  <PREFERRED_NAME>
2-Perfluoropropyl-2-propanol

>  <CASRN>
355-22-6

>  <INCHIKEY>
CZPWXOSMOFCBOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-2-methylpentan-2-ol

>  <SMILES>
CC(C)(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H7F7O/c1-3(2,14)4(7,8)5(9,10)6(11,12)13/h14H,1-2H3

>  <MOLECULAR_FORMULA>
C6H7F7O

>  <AVERAGE_MASS>
228.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
2-Perfluoropropyl-5-phenyl-1,3,4-oxadiazole
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.1859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -2.0462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -2.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -1.3719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -3.2321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -3.5576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -4.4180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -4.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -6.1387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -4.6738   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -6.9990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -6.0689   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -8.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -9.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -9.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578  -10.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318  -10.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250  -11.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-Perfluoropropyl-5-phenyl-1,3,4-oxadiazole

>  <INPUT>
DTXSID50206196

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50206196

>  <PREFERRED_NAME>
2-Perfluoropropyl-5-phenyl-1,3,4-oxadiazole

>  <CASRN>
5756-67-2

>  <INCHIKEY>
ITYOBZDILJDFMZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Heptafluoropropyl)-5-phenyl-1,3,4-oxadiazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NN=C(O1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F7N2O/c12-9(13,10(14,15)11(16,17)18)8-20-19-7(21-8)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C11H5F7N2O

>  <AVERAGE_MASS>
314.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.02900993

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-(ethyl((nonafluorobutyl)sulfonyl)amino)ethyl ester
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.2161   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.3636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.7985   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.7002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.3709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -1.9163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -1.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.1693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -1.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -2.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -2.1129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    4.7417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.7493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -3.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -2.8131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    5.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -4.0292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -3.5133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    7.1126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    4.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    5.6262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-(ethyl((nonafluorobutyl)sulfonyl)amino)ethyl ester

>  <INPUT>
DTXSID3066184

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3066184

>  <PREFERRED_NAME>
2-Propenoic acid, 2-(ethyl((nonafluorobutyl)sulfonyl)amino)ethyl ester

>  <CASRN>
17329-79-2

>  <INCHIKEY>
DULAHVOOPMNHFB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F9NO4S/c1-3-7(22)25-6-5-21(4-2)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C11H12F9NO4S

>  <AVERAGE_MASS>
425.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.034332511

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.3681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.8011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.3787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.9227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.6655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    0.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    3.1798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.6252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -2.1076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.1972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -3.3277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053   -0.7395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -2.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    0.9983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -4.0302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -1.4420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -3.5126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    2.5759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    0.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2084   -4.2151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378   -4.7328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6414   -2.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    1.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester

>  <INPUT>
DTXSID2071368

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2071368

>  <PREFERRED_NAME>
2-Propenoic acid, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester

>  <CASRN>
68298-06-6

>  <INCHIKEY>
ZCIQIKYETQVARM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F11NO4S/c1-3-7(25)28-6-5-24(4-2)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C12H12F11NO4S

>  <AVERAGE_MASS>
475.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
475.031138837

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-methyl-, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.3801   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.2309   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.8082   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.7087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    2.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.6714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -1.9396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.4174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    3.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.0373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.6483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.1261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    4.7992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -0.7460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -3.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -2.8348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    5.6073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -1.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -4.0656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -3.5559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    4.8987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    7.1988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.1758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -4.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -4.2646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    8.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    8.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-methyl-, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester

>  <INPUT>
DTXSID7070840

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070840

>  <PREFERRED_NAME>
2-Propenoic acid, 2-methyl-, 2-(ethyl((undecafluoropentyl)sulfonyl)amino)ethyl ester

>  <CASRN>
67906-73-4

>  <INCHIKEY>
WGAZHHCZKIWWFF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H14F11NO4S/c1-4-25(5-6-29-8(26)7(2)3)30(27,28)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h2,4-6H2,1,3H3

>  <MOLECULAR_FORMULA>
C13H14F11NO4S

>  <AVERAGE_MASS>
489.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.046788902

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester
Actelion Java MolfileCreator 1.0

 57 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.3644   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.2169   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.7867   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    2.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.6637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -1.4012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -1.3398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -2.1019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    4.7200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -3.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -2.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406    5.5066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -1.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -4.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -3.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    4.8060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    7.0800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -2.1387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -4.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -4.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787    7.8666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -5.4329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -2.8517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181   -4.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    9.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431    7.1660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -3.5523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -6.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7350   -5.6173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168   10.2389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075    7.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -4.2529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -6.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -6.3179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1906   11.8122   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812    9.5383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9737   12.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8456   10.3372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   11.9106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   14.1845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   14.9835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   16.5568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   14.2829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   17.3558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   18.9291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   19.7280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   19.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   19.0274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   21.3014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  2  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester

>  <INPUT>
DTXSID30880599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880599

>  <PREFERRED_NAME>
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester

>  <CASRN>
68298-72-6

>  <INCHIKEY>
WUGSPVXFVQZHFC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1

>  <INCHI_STRING>
InChI=1/C28H28F17N3O8S/c1-6-48(9-10-54-19(50)46-16-8-7-14(4)17(11-16)47-20(51)56-15(5)12-55-18(49)13(2)3)57(52,53)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,46,50)(H,47,51)

>  <MOLECULAR_FORMULA>
C28H28F17N3O8S

>  <AVERAGE_MASS>
889.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
889.132564819

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(undecafluoropentyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester
Actelion Java MolfileCreator 1.0

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.3580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -1.2112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.7830   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.6973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    2.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.9085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.6606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -1.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    3.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.3335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -2.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -2.0920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    4.7101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -3.3032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -2.7894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    5.5054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -4.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.4314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -3.4867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    4.8080   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    7.0713   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -2.1287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -4.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -4.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522    7.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    9.4325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102    7.1692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0836   10.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3681    7.9644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570   11.7937   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415    9.5181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   12.5889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7995   10.3134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   11.8916   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   14.1549   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   14.9501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   16.5161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   14.2528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   17.3113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   18.8773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   19.6725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   19.6725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   18.9751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   21.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(undecafluoropentyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester

>  <INPUT>
DTXSID80880605

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880605

>  <PREFERRED_NAME>
2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2-[ethyl[(undecafluoropentyl)sulfonyl]amino]ethoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl ester

>  <CASRN>
68298-75-9

>  <INCHIKEY>
OBPWLOPGKWGMTO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[({5-[({2-[Ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethoxy}carbonyl)amino]-2-methylphenyl}carbamoyl)oxy]propyl 2-methylprop-2-enoate

>  <SMILES>
[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1

>  <INCHI_STRING>
InChI=1/C25H28F11N3O8S/c1-6-39(48(43,44)25(35,36)23(30,31)21(26,27)22(28,29)24(32,33)34)9-10-45-19(41)37-16-8-7-14(4)17(11-16)38-20(42)47-15(5)12-46-18(40)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,37,41)(H,38,42)

>  <MOLECULAR_FORMULA>
C25H28F11N3O8S

>  <AVERAGE_MASS>
739.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
739.142145841

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 2-methyl-, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5711   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.0736   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.1415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.3502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    0.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.3567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.5097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    1.7184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    0.2209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -3.5718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    1.7920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -1.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.2946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -4.7870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581    1.8657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -1.1292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    0.3682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -4.7133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -6.0021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292    1.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -1.0556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4266    0.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -7.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -5.9285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5003    2.0130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5003   -0.9819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9977    0.5155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0714   -0.9083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0714    2.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5688    0.5892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 2-methyl-, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester

>  <INPUT>
DTXSID9070870

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070870

>  <PREFERRED_NAME>
2-Propenoic acid, 2-methyl-, 2-[ethyl[(pentadecafluoroheptyl)sulfonyl]amino]ethyl ester

>  <CASRN>
67939-36-0

>  <INCHIKEY>
VOQYRTHXEXILMW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl 2-methylprop-2-enoate

>  <SMILES>
CCN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H14F15NO4S/c1-4-31(5-6-35-8(32)7(2)3)36(33,34)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2,4-6H2,1,3H3

>  <MOLECULAR_FORMULA>
C15H14F15NO4S

>  <AVERAGE_MASS>
589.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.040401554

>  <MOL_FILE>
MOL_FILE

$$$$
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluorododecyl ester
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -1.3634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.9512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    0.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.6642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -3.2020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    0.1001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    2.1764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -2.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -3.9525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    3.0770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.6135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    3.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -3.9025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -5.2283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -5.6411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    3.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    4.6655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780    5.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -5.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -6.6167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -6.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    4.9532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    6.3415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    6.4416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -7.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -9.0933   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -9.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -7.7299   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901  -10.2315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -11.4198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Molecule Name>
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluorododecyl ester

>  <INPUT>
DTXSID30881364

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881364

>  <PREFERRED_NAME>
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluorododecyl ester

>  <CASRN>
57678-90-7

>  <INCHIKEY>
JIFGTNPOBGCFCV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Octadecafluorododecyl prop-2-enoate

>  <SMILES>
CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C15H10F18O2/c1-3-6(34)35-5-4-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(2,16)17/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C15H10F18O2

>  <AVERAGE_MASS>
564.214

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
564.039336496

>  <MOL_FILE>
MOL_FILE

$$$$
2-Vinyl(1-bromoperfluoroethane)
Actelion Java MolfileCreator 1.0

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -1.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -1.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -2.8183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -3.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Molecule Name>
2-Vinyl(1-bromoperfluoroethane)

>  <INPUT>
DTXSID4066389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4066389

>  <PREFERRED_NAME>
2-Vinyl(1-bromoperfluoroethane)

>  <CASRN>
18599-22-9

>  <INCHIKEY>
GVCWGFZDSIWLMO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Bromo-3,3,4,4-tetrafluorobut-1-ene

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

>  <INCHI_STRING>
InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2

>  <MOLECULAR_FORMULA>
C4H3BrF4

>  <AVERAGE_MASS>
206.966

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
77

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
205.935426

>  <MOL_FILE>
MOL_FILE

$$$$
2-Vinylperfluoropropane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.6937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.8640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -2.6043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.0487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -2.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    1.5090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -2.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -0.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -3.2980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Molecule Name>
2-Vinylperfluoropropane

>  <INPUT>
DTXSID20380674

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20380674

>  <PREFERRED_NAME>
2-Vinylperfluoropropane

>  <CASRN>
88562-41-8

>  <INCHIKEY>
YOIHZDOLVJDWDY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H3F7/c1-2-3(6,4(7,8)9)5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7

>  <AVERAGE_MASS>
196.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
196.012297238

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-N-phenylacetamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.4158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.3859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.8474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -4.3845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.8474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -5.1026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -2.7718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -4.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -1.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -6.5641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -7.2822   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -7.2822   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -8.7437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -9.4619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -9.4619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032  -10.9233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490  -10.9233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017  -11.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-N-phenylacetamide

>  <INPUT>
DTXSID10806398

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10806398

>  <PREFERRED_NAME>
2-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-N-phenylacetamide

>  <CASRN>
62656-67-1

>  <INCHIKEY>
AULFSFAAKNRJFT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-N-phenylacetamide

>  <SMILES>
FC(F)(F)C(F)(OCC(=O)NC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F7NO2/c12-9(10(13,14)15,11(16,17)18)21-6-8(20)19-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO2

>  <AVERAGE_MASS>
319.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)oxy]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.7166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.8030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.2231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -1.1490   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    2.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    2.7427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.1359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    2.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    3.5458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    4.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -3.6446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.7296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.6432   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    3.3975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    4.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    5.4854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -2.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    6.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    4.7689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    6.2885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -1.6432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.8648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -0.1730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 16 18  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Molecule Name>
2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)oxy]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

>  <INPUT>
DTXSID70896270

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896270

>  <PREFERRED_NAME>
2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)oxy]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

>  <CASRN>
307531-76-6

>  <INCHIKEY>
PNXSDOXXIOPXPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)oxy]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1C(=O)C2C3CC(C=C3)C2C1=O

>  <INCHI_STRING>
InChI=1/C13H8F9NO5S/c14-10(15,12(18,19)20)11(16,17)13(21,22)29(26,27)28-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-7H,3H2

>  <MOLECULAR_FORMULA>
C13H8F9NO5S

>  <AVERAGE_MASS>
461.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.997947003

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]oxirane
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -1.9449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -1.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -2.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.6638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -3.3425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -2.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -4.2159   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -4.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -6.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -7.6283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -7.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]oxirane

>  <INPUT>
DTXSID40895578

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895578

>  <PREFERRED_NAME>
2-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]oxirane

>  <CASRN>
648-43-1

>  <INCHIKEY>
SRPBEKWTJQBCPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COCC1CO1

>  <INCHI_STRING>
InChI=1/C7H7F7O2/c8-5(9,3-15-1-4-2-16-4)6(10,11)7(12,13)14/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F7O2

>  <AVERAGE_MASS>
256.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
256.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -4.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -6.4989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -6.4989   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -7.9458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -8.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -8.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -7.8460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183  -10.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987  -10.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -6.2494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -8.5571   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -10.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid

>  <INPUT>
DTXSID00365621

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00365621

>  <PREFERRED_NAME>
2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid

>  <CASRN>
82422-33-1

>  <INCHIKEY>
JEZNKLYJYJESLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,4-Heptafluorobutanamido)benzoic acid

>  <SMILES>
OC(=O)C1=CC=CC=C1NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F7NO3/c12-9(13,10(14,15)11(16,17)18)8(22)19-6-4-2-1-3-5(6)7(20)21/h1-4H,(H,19,22)(H,20,21)

>  <MOLECULAR_FORMULA>
C11H6F7NO3

>  <AVERAGE_MASS>
333.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
333.023590198

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]ethan-1-ol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -4.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -7.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -7.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.6973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -9.4221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119  -10.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990  -11.5839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740  -13.0335   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]ethan-1-ol

>  <INPUT>
DTXSID50895524

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895524

>  <PREFERRED_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]ethan-1-ol

>  <CASRN>
169289-67-2

>  <INCHIKEY>
DCPYMVVGFRCXDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]ethan-1-ol

>  <SMILES>
OCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F11O2/c9-4(10,3-21-2-1-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h20H,1-3H2

>  <MOLECULAR_FORMULA>
C8H7F11O2

>  <AVERAGE_MASS>
344.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
344.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]ethan-1-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -1.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -2.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -4.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -4.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -7.2469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -7.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -7.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -8.6963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -8.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -8.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248  -10.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117  -10.8703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866  -12.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735  -13.0319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485  -14.4813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]ethan-1-ol

>  <INPUT>
DTXSID60895570

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895570

>  <PREFERRED_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]ethan-1-ol

>  <CASRN>
54336-60-6

>  <INCHIKEY>
KXSPGFSJWMIFOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]ethan-1-ol

>  <SMILES>
OCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13O2/c10-4(11,3-24-2-1-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2

>  <MOLECULAR_FORMULA>
C9H7F13O2

>  <AVERAGE_MASS>
394.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(2-Methylprop-2-enoyl)oxy]ethyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    3.0244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    2.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    3.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    3.2629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    4.8692   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    2.5350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    3.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    2.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393    3.4386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1817    2.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064    1.2550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241    3.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665    2.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3488    5.1328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(2-Methylprop-2-enoyl)oxy]ethyl heptafluorobutanoate

>  <INPUT>
DTXSID60895737

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895737

>  <PREFERRED_NAME>
2-[(2-Methylprop-2-enoyl)oxy]ethyl heptafluorobutanoate

>  <CASRN>
146615-73-8

>  <INCHIKEY>
VQOPAPHAKJCJTK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2-Methylprop-2-enoyl)oxy]ethyl heptafluorobutanoate

>  <SMILES>
CC(=C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F7O4/c1-5(2)6(18)20-3-4-21-7(19)8(11,12)9(13,14)10(15,16)17/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C10H9F7O4

>  <AVERAGE_MASS>
326.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.038905911

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]ethan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    4.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    4.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905    3.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    4.1660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    3.4899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857    4.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.6098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]ethan-1-ol

>  <INPUT>
DTXSID00895418

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895418

>  <PREFERRED_NAME>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]ethan-1-ol

>  <CASRN>
54949-99-4

>  <INCHIKEY>
INSNDRBNHLKUKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]ethan-1-ol

>  <SMILES>
OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9O2/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2

>  <MOLECULAR_FORMULA>
C8H9F9O2

>  <AVERAGE_MASS>
308.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
308.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.6643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.6643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.5357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    0.8358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -1.7787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -1.2001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    0.1714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -2.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575   -1.8644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504   -0.4929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -3.1073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -2.5287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6006   -3.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0220   -1.1572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -3.7716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethan-1-ol

>  <INPUT>
DTXSID60895494

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895494

>  <PREFERRED_NAME>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethan-1-ol

>  <CASRN>
104568-28-7

>  <INCHIKEY>
BZEGSOOPSLUPSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethan-1-ol

>  <SMILES>
OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9OS/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2

>  <MOLECULAR_FORMULA>
C8H9F9OS

>  <AVERAGE_MASS>
324.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.023039551

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(Butan-2-yl)amino]-1-(perfluorononyl)ethan-1-ol
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -1.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -2.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -2.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -4.3385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -4.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -5.7846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -5.7098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -5.7098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -7.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -7.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -7.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -8.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -8.6022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -8.6022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236  -10.1231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226  -10.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194  -10.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984  -11.5693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477  -11.4945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942  -11.4945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732  -13.0154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729  -12.9406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690  -12.9406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480  -14.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862  -15.1847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318  -15.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066  -16.6308   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905  -17.3415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653  -18.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743  -16.5311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491  -19.5107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(Butan-2-yl)amino]-1-(perfluorononyl)ethan-1-ol

>  <INPUT>
DTXSID50895948

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895948

>  <PREFERRED_NAME>
2-[(Butan-2-yl)amino]-1-(perfluorononyl)ethan-1-ol

>  <CASRN>
94817-79-5

>  <INCHIKEY>
PBRMQLWBNAZWRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[(Butan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol

>  <SMILES>
CCC(C)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H14F19NO/c1-3-5(2)35-4-6(36)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h5-6,35-36H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C15H14F19NO

>  <AVERAGE_MASS>
585.253

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
585.077199172

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(Heptadecafluorooctyl)(methyl)amino]ethyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.6510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.8744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.7071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.2908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -2.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -3.1540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161   -0.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324   -2.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -1.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -3.7937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -3.2101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -1.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396   -4.4335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487   -3.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792   -2.4917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4864   -5.0733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5068   -4.4896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373   -3.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8558   -5.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8649   -5.1406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6955   -3.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2139   -6.3640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2230   -5.7804   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5811   -4.9498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2903   -7.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9392   -5.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2973   -4.7590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6554   -5.3988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7228   -6.8130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0135   -4.5682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3716   -5.2080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Molecule Name>
2-[(Heptadecafluorooctyl)(methyl)amino]ethyl prop-2-enoate

>  <INPUT>
DTXSID20758692

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20758692

>  <PREFERRED_NAME>
2-[(Heptadecafluorooctyl)(methyl)amino]ethyl prop-2-enoate

>  <CASRN>
93491-54-4

>  <INCHIKEY>
ZEVGQZNTYAKDNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(Heptadecafluorooctyl)(methyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H10F17NO2/c1-3-6(33)34-5-4-32(2)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C14H10F17NO2

>  <AVERAGE_MASS>
547.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.044007337

>  <MOL_FILE>
MOL_FILE

$$$$
2-[(Perfluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2192   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.3670   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.8005   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.7143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.9335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.4285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.8867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -2.6477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -2.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.1724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.7758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -3.3620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.9729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -4.0763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -3.5714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    2.5492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.2586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -2.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -4.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2018   -4.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343    1.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023   -2.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4876   -5.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5688   -4.9999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3693   -3.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8545   -6.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9358   -5.7142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3028   -6.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7363   -4.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -6.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
2-[(Perfluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <INPUT>
DTXSID40797028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40797028

>  <PREFERRED_NAME>
2-[(Perfluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <CASRN>
60194-47-0

>  <INCHIKEY>
XCBBWRDLYSFQAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C13H8F17NO4S/c1-2-5(32)35-4-3-31-36(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H,1,3-4H2

>  <MOLECULAR_FORMULA>
C13H8F17NO4S

>  <AVERAGE_MASS>
597.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
596.990257687

>  <MOL_FILE>
MOL_FILE

$$$$
2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.2503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.9398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    0.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -2.5007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -1.1101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -3.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -3.2135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -4.3470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -4.5222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -4.6391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -1.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.9029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -5.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -2.5124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -4.5923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -5.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -3.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -5.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -6.5321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696   -3.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305   -5.9595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809   -5.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586   -3.7276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299   -5.0481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane

>  <INPUT>
DTXSID80379908

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379908

>  <PREFERRED_NAME>
2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane

>  <CASRN>
24564-77-0

>  <INCHIKEY>
NSHDLZDDSBGOKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-(trifluoromethyl)heptyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C10H5F15O

>  <AVERAGE_MASS>
426.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.010087226

>  <MOL_FILE>
MOL_FILE

$$$$
2-[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.6974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -1.4070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -2.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -2.1044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -0.0489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.3091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -3.5236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    1.3091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.7463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -4.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -4.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637   -3.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -5.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -5.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -1.8719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2218   -4.1476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -6.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
2-[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid

>  <INPUT>
DTXSID30806395

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30806395

>  <PREFERRED_NAME>
2-[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid

>  <CASRN>
62656-73-9

>  <INCHIKEY>
GPGRAXQFFNNFQC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid

>  <SMILES>
OC(=O)C1=CC=CC=C1C(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F7O3/c12-9(10(13,14)15,11(16,17)18)7(19)5-3-1-2-4-6(5)8(20)21/h1-4H,(H,20,21)

>  <MOLECULAR_FORMULA>
C11H5F7O3

>  <AVERAGE_MASS>
318.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide
Actelion Java MolfileCreator 1.0

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -2.8944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -0.0250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -2.6449   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.2495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.7946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -1.2476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -2.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -2.4702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -3.8301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -0.5489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    1.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -5.0528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392   -3.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.1603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -2.4079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975   -2.3580   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5086   -0.9856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    0.4117   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558   -0.9357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    0.4367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -2.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    0.4866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   -3.4059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8503    1.8589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8253   -0.7610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -4.6535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975    1.9088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    3.2562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725   -0.7111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188   -5.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9961    0.6612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284    4.6411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6420    2.5576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869    4.0672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4434    0.7111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520    6.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8906    0.7610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3935    2.3081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436   -0.7361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5892   -0.4866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 44 47  1  0  0  0  0
 21 22  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Molecule Name>
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide

>  <INPUT>
DTXSID70897565

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897565

>  <PREFERRED_NAME>
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide

>  <CASRN>
83003-52-5

>  <INCHIKEY>
PTQKCGQHJQSDEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{3-hydroxy-4-[(2,2,3,3,4,5,5,5-octafluoropentanoyl)amino]phenyl}hexanamide

>  <SMILES>
CCCCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(=O)NC1=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(37,38)31(35,36)27(34)33(39,40)41/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)

>  <MOLECULAR_FORMULA>
C33H42F8N2O4

>  <AVERAGE_MASS>
682.696

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.301683144

>  <MOL_FILE>
MOL_FILE

$$$$
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]-Hexanamide
Actelion Java MolfileCreator 1.0

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    1.4060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.8378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.2444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.6836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    2.1025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.5805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.0387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    1.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.3157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -0.7610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -2.2573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0774   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -0.6449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    0.1677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -2.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521    1.7930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162   -0.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -2.8636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -1.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900   -2.7088   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670   -1.8703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896   -0.2193   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182   -2.5927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408   -3.9987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3049   -1.7543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2920   -4.7468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561   -2.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2146   -6.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4787   -3.9342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331   -1.6382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4013   -6.9654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8086   -6.9654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7557   -4.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0843   -2.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783   -6.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312   -8.4359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4027   -6.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4027   -7.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8650   -6.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9824   -9.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1162   -6.0367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7876   -8.3456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1162   -7.6104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388   -4.4759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 42 45  1  0  0  0  0
 19 20  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]-Hexanamide

>  <INPUT>
DTXSID00883911

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00883911

>  <PREFERRED_NAME>
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]-Hexanamide

>  <CASRN>
2923-93-5

>  <INCHIKEY>
FVSDJPACEHXABM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2,2,3,3,4,4,4-heptafluorobutanamido)-3-hydroxyphenyl]hexanamide

>  <SMILES>
CCCCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(=O)NC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(O)=C1

>  <INCHI_STRING>
InChI=1/C32H41F7N2O4/c1-8-11-12-25(45-24-16-13-19(28(4,5)9-2)17-21(24)29(6,7)10-3)26(43)40-20-14-15-22(23(42)18-20)41-27(44)30(33,34)31(35,36)32(37,38)39/h13-18,25,42H,8-12H2,1-7H3,(H,40,43)(H,41,44)

>  <MOLECULAR_FORMULA>
C32H41F7N2O4

>  <AVERAGE_MASS>
650.679

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.295454949

>  <MOL_FILE>
MOL_FILE

$$$$
2-[2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethoxy]ethan-1-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.8103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    2.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.4599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.6206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    3.0221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.3504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.4308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    1.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    3.2411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508    2.5513   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    3.3615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8911    2.6827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613    3.4929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016    3.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718    2.9345   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
2-[2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethoxy]ethan-1-ol

>  <INPUT>
DTXSID80895335

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895335

>  <PREFERRED_NAME>
2-[2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethoxy]ethan-1-ol

>  <CASRN>
54336-56-0

>  <INCHIKEY>
SDTPOMADHFFMFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethoxy]ethan-1-ol

>  <SMILES>
OCCOCCOCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F7O3/c9-6(10,7(11,12)8(13,14)15)5-18-4-3-17-2-1-16/h16H,1-5H2

>  <MOLECULAR_FORMULA>
C8H11F7O3

>  <AVERAGE_MASS>
288.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.059641355

>  <MOL_FILE>
MOL_FILE

$$$$
2-[3,3,4,4,5,5,5-Heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.4321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -3.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -3.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -4.4199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -2.2470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -4.9385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -4.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -6.1731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -5.6545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -3.3211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.7408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -5.3582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -7.4077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -6.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -6.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -8.3336   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -8.3336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 14  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
2-[3,3,4,4,5,5,5-Heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

>  <INPUT>
DTXSID50895645

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895645

>  <PREFERRED_NAME>
2-[3,3,4,4,5,5,5-Heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

>  <CASRN>
119285-89-1

>  <INCHIKEY>
OARRIBKBFYYUPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[3,3,4,4,5,5,5-Heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(CC1CO1)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H5F13O/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)1-3-2-23-3/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C9H5F13O

>  <AVERAGE_MASS>
376.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-1H-isoindole-1,3(2H)-dione
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.9262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    3.8644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    3.8644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    0.6019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    3.1782   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    4.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.6469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    3.2504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    5.8748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    2.0586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    4.5867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565    2.1308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    0.8668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565    4.6589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    3.4671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9799    3.5393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5208    3.6115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521    5.0802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521    2.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1244    6.6212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5931    5.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557    5.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1244    0.7464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5931    2.2151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557    2.2151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-1H-isoindole-1,3(2H)-dione

>  <INPUT>
DTXSID70896452

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896452

>  <PREFERRED_NAME>
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-1H-isoindole-1,3(2H)-dione

>  <CASRN>
346575-66-4

>  <INCHIKEY>
RQHAMRNZYANQPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-1H-isoindole-1,3(2H)-dione

>  <SMILES>
CC1=CC(=CC=C1N1C(=O)C2=CC=CC(I)=C2C1=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H9F7INO2/c1-8-7-9(16(19,17(20,21)22)18(23,24)25)5-6-12(8)27-14(28)10-3-2-4-11(26)13(10)15(27)29/h2-7H,1H3

>  <MOLECULAR_FORMULA>
C18H9F7INO2

>  <AVERAGE_MASS>
531.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
530.95662

>  <MOL_FILE>
MOL_FILE

$$$$
2-[Methyl[(perfluorododecyl)ethylsulfonyl]amino]ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.2304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.3658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.6547   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.0770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    1.0385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.3838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -0.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    2.4043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291   -0.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.6547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    3.2509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    2.7317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969   -1.6932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950    0.5757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.5013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    4.0975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    3.5782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608   -0.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    2.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    4.9441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    4.4248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673    3.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    5.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.2714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    4.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9964    6.6373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    6.1180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    4.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268    7.4838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3038    6.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9810    5.7229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572    8.3191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341    7.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    9.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7645    8.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4192    7.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179   10.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9949    9.4818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496    8.2514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1596   10.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2253   10.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4556   11.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8800    9.0980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3900   11.6942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Molecule Name>
2-[Methyl[(perfluorododecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <INPUT>
DTXSID1072557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1072557

>  <PREFERRED_NAME>
2-[Methyl[(perfluorododecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <CASRN>
72276-06-3

>  <INCHIKEY>
JDZXXQOQZYTYCL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C20H14F25NO4S

>  <AVERAGE_MASS>
839.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
839.024433184

>  <MOL_FILE>
MOL_FILE

$$$$
2-[Methyl[(perfluorohexadecyl)ethylsulfonyl]amino]ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -1.2305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    1.3660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.6661   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.8467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.1806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.1806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -0.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.0273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    0.3725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -0.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.3933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    1.8740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -0.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    3.2400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526    2.7207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -1.7047   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1959    0.5645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    1.4902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    4.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    3.5674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619   -0.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    2.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    4.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6136    4.4140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    3.1835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    5.7800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    5.2607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.0302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974    6.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0746    6.1074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7181    4.8769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2279    7.4734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3051    6.9428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    5.7123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585    8.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5357    7.7895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130    6.5590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6890    9.1555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7662    8.6362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4435    7.4057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9195   10.0022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    9.4716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6627    8.2411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1613   10.8376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2272   10.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8933    9.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3918   11.6842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4577   11.1537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1238    9.9231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6110   12.5196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6882   12.0003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3317   10.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8415   13.3663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9187   12.8357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5735   11.6052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0834   14.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1493   13.6824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3798   14.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8040   12.4519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3026   15.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Molecule Name>
2-[Methyl[(perfluorohexadecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <INPUT>
DTXSID1072559

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1072559

>  <PREFERRED_NAME>
2-[Methyl[(perfluorohexadecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <CASRN>
72276-08-5

>  <INCHIKEY>
VYFGRTSCBLVROZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H14F33NO4S/c1-3-8(59)62-6-5-58(2)63(60,61)7-4-9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)21(49,50)22(51,52)23(53,54)24(55,56)57/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C24H14F33NO4S

>  <AVERAGE_MASS>
1039.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1039.011658488

>  <MOL_FILE>
MOL_FILE

$$$$
2-[Methyl[(perfluorohexyl)ethylsulfonyl]amino]ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.8035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.5439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -1.1867   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    1.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -2.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    2.6454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.0767   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    3.0409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    4.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    5.3896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -0.7541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    5.9953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    4.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    6.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    0.6057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.6922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    7.5900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    6.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    8.2204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.8789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    9.0733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    7.6147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    9.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   10.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    9.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   11.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   12.4604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   10.9523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   12.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
2-[Methyl[(perfluorohexyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <INPUT>
DTXSID0068523

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0068523

>  <PREFERRED_NAME>
2-[Methyl[(perfluorohexyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <CASRN>
49859-70-3

>  <INCHIKEY>
HATNGDPVYXXGKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F13NO4S/c1-3-8(29)32-6-5-28(2)33(30,31)7-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C14H14F13NO4S

>  <AVERAGE_MASS>
539.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.043595228

>  <MOL_FILE>
MOL_FILE

$$$$
2-[Methyl[(perfluorotetradecyl)ethylsulfonyl]amino]ethyl 2-propenoate
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -1.2311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.3666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.6551   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.8471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.0391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    0.3840   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.1920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.4058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -0.2711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    0.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    3.2528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    2.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -1.6942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1999    0.5760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    1.5022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085    4.0999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    3.5804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5665   -0.0791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    4.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    4.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729    3.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    5.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    5.2746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    4.0435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018    6.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    6.1217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238    4.8906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    7.4883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3111    6.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    5.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4640    8.3241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422    7.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1973    6.5735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    9.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734    8.6517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397    7.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263   10.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    9.4875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6596    8.2564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1687   10.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2356   10.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907    9.1035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3998   11.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4667   11.1704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1218    9.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6196   12.5370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6978   12.0175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9289   12.8533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3416   10.7864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8507   13.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Molecule Name>
2-[Methyl[(perfluorotetradecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <INPUT>
DTXSID6072558

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6072558

>  <PREFERRED_NAME>
2-[Methyl[(perfluorotetradecyl)ethylsulfonyl]amino]ethyl 2-propenoate

>  <CASRN>
72276-07-4

>  <INCHIKEY>
MHATVVUCLRUMRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H14F29NO4S/c1-3-8(53)56-6-5-52(2)57(54,55)7-4-9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)22(49,50)51/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C22H14F29NO4S

>  <AVERAGE_MASS>
939.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
939.018045836

>  <MOL_FILE>
MOL_FILE

$$$$
2-[N-(1,1-Dihydroperfluorotridecylsulfonyl)-N-methylamino]ethyl acrylate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.2056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.3518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.7916   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.6942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.0852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.1082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    1.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    0.1705   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.3166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    2.2408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    1.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.9621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.4749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    3.0324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    2.4722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    2.5209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504    1.2665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    3.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106    3.2637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9022    2.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043    4.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    4.0553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2540    2.8497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    5.4071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8142    4.8469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6057    3.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1200    6.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1659    5.6385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9575    4.4328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4718    6.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5177    6.4300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3093    5.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8236    7.7818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8695    7.2216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6611    6.0160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1753    8.5734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2213    8.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0128    6.8076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5271    9.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5730    8.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9248    9.5964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3646    7.5991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8789   10.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
2-[N-(1,1-Dihydroperfluorotridecylsulfonyl)-N-methylamino]ethyl acrylate

>  <INPUT>
DTXSID9070375

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070375

>  <PREFERRED_NAME>
2-[N-(1,1-Dihydroperfluorotridecylsulfonyl)-N-methylamino]ethyl acrylate

>  <CASRN>
66008-67-1

>  <INCHIKEY>
NYDXNYWTPDRONX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H12F25NO4S/c1-3-7(46)49-5-4-45(2)50(47,48)6-8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)44/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C19H12F25NO4S

>  <AVERAGE_MASS>
825.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
825.008783119

>  <MOL_FILE>
MOL_FILE

$$$$
2-[N-(1,1-Dihydroperfluoroundecylsulfonyl)-N-methylamino]ethyl acrylate
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.7048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.8038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.2242   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -2.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    3.0296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    1.5210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.2968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.5952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    1.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    3.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.1608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    1.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    3.0419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    1.7436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    3.2522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    0.2349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769    1.7436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511    3.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    3.3264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    0.3091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    1.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    3.4005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7457    1.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715    3.4747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715    0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1801    1.9661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1059    3.5489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1059    0.5317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6146    2.0403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404    3.6231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404    0.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0490    2.1145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9748    0.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9748    3.6973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4834    2.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
2-[N-(1,1-Dihydroperfluoroundecylsulfonyl)-N-methylamino]ethyl acrylate

>  <INPUT>
DTXSID4070376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070376

>  <PREFERRED_NAME>
2-[N-(1,1-Dihydroperfluoroundecylsulfonyl)-N-methylamino]ethyl acrylate

>  <CASRN>
66008-68-2

>  <INCHIKEY>
XGSOKOQKZXARCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecane-1-sulfonyl)(methyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H12F21NO4S/c1-3-7(40)43-5-4-39(2)44(41,42)6-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h3H,1,4-6H2,2H3

>  <MOLECULAR_FORMULA>
C17H12F21NO4S

>  <AVERAGE_MASS>
725.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
725.015170467

>  <MOL_FILE>
MOL_FILE

$$$$
2-[[3-[(Perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.5557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    1.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.1458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.4220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.2640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    1.7015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.4949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -1.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    1.7744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226    0.2917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.8439   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   -1.1181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    0.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    2.9169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8512   -1.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8512    1.9203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3340    0.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    4.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4069   -0.9723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4069    1.9932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8896    0.5105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540    4.3388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9625   -0.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9625    2.0661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4453    0.5834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467    5.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5182   -0.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5182    2.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0009    0.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    5.7608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    7.0369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    7.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
>  <Molecule Name>
2-[[3-[(Perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate

>  <INPUT>
DTXSID70893320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893320

>  <PREFERRED_NAME>
2-[[3-[(Perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate

>  <CASRN>
110570-90-6

>  <INCHIKEY>
SZMJWFGNINGJGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)propyl]amino}ethyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCNCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C16H14F17NO4S/c1-2-8(35)38-6-5-34-4-3-7-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,34H,1,3-7H2

>  <MOLECULAR_FORMULA>
C16H14F17NO4S

>  <AVERAGE_MASS>
639.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.3879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    3.4061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.9273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    3.6001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    2.9455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    1.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    4.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    3.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    4.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    5.1031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

>  <INPUT>
DTXSID90371231

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90371231

>  <PREFERRED_NAME>
2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

>  <CASRN>
22528-67-2

>  <INCHIKEY>
LMULIUNHVQIBGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6BrF13/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20

>  <MOLECULAR_FORMULA>
C6BrF13

>  <AVERAGE_MASS>
398.949

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.897579

>  <MOL_FILE>
MOL_FILE

$$$$
2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.7871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.3371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.4289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.7387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.8043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -1.3078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -2.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene

>  <INPUT>
DTXSID60371288

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60371288

>  <PREFERRED_NAME>
2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene

>  <CASRN>
96916-53-9

>  <INCHIKEY>
XKBHBVFIWWDGQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H2BrF7/c1-2(6)3(7,8)4(9,10)5(11,12)13/h1H2

>  <MOLECULAR_FORMULA>
C5H2BrF7

>  <AVERAGE_MASS>
274.964

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
273.92281

>  <MOL_FILE>
MOL_FILE

$$$$
2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.6754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.9513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -3.1896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -1.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -2.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -0.3377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.4503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -2.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -3.9150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene

>  <INPUT>
DTXSID30371331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30371331

>  <PREFERRED_NAME>
2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene

>  <CASRN>
234443-24-4

>  <INCHIKEY>
ZWRZDAJOBBXUHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H2BrF7/c1-2(6)3(7,4(8,9)10)5(11,12)13/h1H2

>  <MOLECULAR_FORMULA>
C5H2BrF7

>  <AVERAGE_MASS>
274.964

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
273.92281

>  <MOL_FILE>
MOL_FILE

$$$$
2-{1,2,2,2-Tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-benzimidazole
Actelion Java MolfileCreator 1.0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    4.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    3.2185   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    3.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    4.5820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    2.1006   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    4.4838   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    5.9456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    5.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    3.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    2.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    4.0784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    5.2454   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    2.6657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    1.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    4.8769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    6.0439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    1.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    3.4642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546    2.7394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546    4.1767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    7.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    4.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    6.8424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    5.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    7.6408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    8.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    9.0044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    6.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 15 16  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
2-{1,2,2,2-Tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-benzimidazole

>  <INPUT>
DTXSID80508892

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80508892

>  <PREFERRED_NAME>
2-{1,2,2,2-Tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-benzimidazole

>  <CASRN>
76145-90-9

>  <INCHIKEY>
HPWPTXMMPBCRFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{1,2,2,2-Tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-benzimidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C1=NC2=CC=CC=C2N1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H5F17N2O2

>  <AVERAGE_MASS>
568.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.00795618

>  <MOL_FILE>
MOL_FILE

$$$$
2-{Methyl[(nonafluorobutyl)sulfonyl]amino}ethyl phosphate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -0.9240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.2012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    1.0010   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -0.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    2.5103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.9251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.1088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.6325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    2.2485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    2.0175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    0.1078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    1.1858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.8316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    1.4784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    2.1715   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    2.5103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    0.5390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    3.1879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    3.3419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    1.1858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
2-{Methyl[(nonafluorobutyl)sulfonyl]amino}ethyl phosphate

>  <INPUT>
DTXSID70881343

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881343

>  <PREFERRED_NAME>
2-{Methyl[(nonafluorobutyl)sulfonyl]amino}ethyl phosphate

>  <CASRN>
147545-41-3

>  <INCHIKEY>
PWEZPHZIDUAWJD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F9NO6PS/c1-17(2-3-23-24(18,19)20)25(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3,(H2,18,19,20)

>  <MOLECULAR_FORMULA>
C7H9F9NO6PS

>  <AVERAGE_MASS>
437.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
436.974448653

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]methyl}oxirane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.6630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    0.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -2.6170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.6164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -3.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -3.9778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -3.3962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251   -1.9889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -4.0825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -5.5480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -6.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -7.6997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -8.9675   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -8.9675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]methyl}oxirane

>  <INPUT>
DTXSID90895745

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895745

>  <PREFERRED_NAME>
2-{[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]methyl}oxirane

>  <CASRN>
140369-64-8

>  <INCHIKEY>
KMIGYHDUVWFLSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]methyl}oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC1CO1

>  <INCHI_STRING>
InChI=1/C9H7F11O2/c10-5(11,3-21-1-4-2-22-4)6(12,13)7(14,15)8(16,17)9(18,19)20/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C9H7F11O2

>  <AVERAGE_MASS>
356.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)oxy]methyl}oxirane
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.3668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    2.7335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.9604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    3.5462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.5664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    2.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -0.0616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.7608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    4.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    3.7801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    2.5611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    5.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    4.5928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -1.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.5910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -1.4899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    3.8787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    6.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969   -0.6895   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.4037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   -0.5910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490    0.7757   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632   -0.5172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)oxy]methyl}oxirane

>  <INPUT>
DTXSID30379933

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379933

>  <PREFERRED_NAME>
2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)oxy]methyl}oxirane

>  <CASRN>
125370-60-7

>  <INCHIKEY>
AVKVPTNDWAGIMH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)oxy]methyl}oxirane

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC1CO1

>  <INCHI_STRING>
InChI=1S/C12H8F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)3-29-1-4-2-30-4/h4-5H,1-3H2

>  <MOLECULAR_FORMULA>
C12H8F16O2

>  <AVERAGE_MASS>
488.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
488.026880106

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]methyl}oxirane
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    2.2237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.3991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.6877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    0.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.5316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    3.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    3.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    4.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    2.1325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    4.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    3.5579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009    4.4132   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439    3.7518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    4.6070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237    4.6754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    5.9869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]methyl}oxirane

>  <INPUT>
DTXSID80895678

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895678

>  <PREFERRED_NAME>
2-{[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]methyl}oxirane

>  <CASRN>
384828-82-4

>  <INCHIKEY>
CMVRDQOLJDTNPX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]methyl}oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1

>  <INCHI_STRING>
InChI=1/C9H9F9O2/c10-6(11,1-2-19-3-5-4-20-5)7(12,13)8(14,15)9(16,17)18/h5H,1-4H2

>  <MOLECULAR_FORMULA>
C9H9F9O2

>  <AVERAGE_MASS>
320.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]methyl}oxirane
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.2292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.7060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.0822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.5590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    3.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.3193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    3.4121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    4.7883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    2.1723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    5.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582    3.0254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    5.1181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    6.4943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548    3.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    5.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177    5.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    6.1645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3972    5.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6369    6.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965    7.7340   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0699    6.4261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]methyl}oxirane

>  <INPUT>
DTXSID40336476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40336476

>  <PREFERRED_NAME>
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]methyl}oxirane

>  <CASRN>
122193-68-4

>  <INCHIKEY>
DRSDQADBHIDJCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]methyl}oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1

>  <INCHI_STRING>
InChI=1S/C11H9F13O2/c12-6(13,1-2-25-3-5-4-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2

>  <MOLECULAR_FORMULA>
C11H9F13O2

>  <AVERAGE_MASS>
420.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[4-(Heptafluoropropyl)phenyl]methyl}oxirane
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -1.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -4.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -4.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -6.5182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -6.5182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -7.9694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -7.9694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -8.6826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005  -10.1338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892  -10.8469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024  -12.0855   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906  -10.7719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[4-(Heptafluoropropyl)phenyl]methyl}oxirane

>  <INPUT>
DTXSID30771731

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30771731

>  <PREFERRED_NAME>
2-{[4-(Heptafluoropropyl)phenyl]methyl}oxirane

>  <CASRN>
144006-68-8

>  <INCHIKEY>
CEXDSECOBNBQNX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[4-(Heptafluoropropyl)phenyl]methyl}oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C(CC2CO2)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F7O/c13-10(14,11(15,16)12(17,18)19)8-3-1-7(2-4-8)5-9-6-20-9/h1-4,9H,5-6H2

>  <MOLECULAR_FORMULA>
C12H9F7O

>  <AVERAGE_MASS>
302.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
2-{[4-(Perfluorobutoxy)pyridin-2-yl]methanesulfinyl}-1H-thieno[3,4-d]imidazole
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.7022   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.7022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.1189   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.0123   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    2.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -2.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.0102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    3.9544   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.6754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -3.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -1.2566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    4.7552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    2.4761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.6733   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    4.0530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    1.7740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    0.3449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -0.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -1.5768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3524   -1.0594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1531    0.3080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -2.2790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7198   -1.7616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176   -2.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205   -0.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0872   -2.4638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  8  9  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
2-{[4-(Perfluorobutoxy)pyridin-2-yl]methanesulfinyl}-1H-thieno[3,4-d]imidazole

>  <INPUT>
DTXSID90869668

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90869668

>  <PREFERRED_NAME>
2-{[4-(Perfluorobutoxy)pyridin-2-yl]methanesulfinyl}-1H-thieno[3,4-d]imidazole

>  <CASRN>
121617-11-6

>  <INCHIKEY>
ARFGGIRJBPTBPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[4-(2,2,3,3,4,4,4-Heptafluorobutoxy)pyridin-2-yl]methanesulfinyl}-1H-thieno[3,4-d]imidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC1=CC=NC(CS(=O)C2=NC3=CSC=C3N2)=C1

>  <INCHI_STRING>
InChI=1/C15H10F7N3O2S2/c16-13(17,14(18,19)15(20,21)22)7-27-9-1-2-23-8(3-9)6-29(26)12-24-10-4-28-5-11(10)25-12/h1-5H,6-7H2,(H,24,25)

>  <MOLECULAR_FORMULA>
C15H10F7N3O2S2

>  <AVERAGE_MASS>
461.37

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.010266063

>  <MOL_FILE>
MOL_FILE

$$$$
26,27,27,27-Tetrafluoro-25-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-24,26-bis(trifluoromethyl)-2,5,8,11,14,17,20,23-octaoxaheptacos-24-ene
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    1.5685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.1384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.8611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    3.4906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    4.3210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    4.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    3.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    3.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    5.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    4.6439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    2.3834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    4.3978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    1.5377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    5.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    7.2426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    6.5968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.1364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    5.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899    3.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    5.0283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.0154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.0461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    9.0263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    7.5194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    8.7188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    8.5650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    6.2431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    7.6732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    4.9514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    4.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9192    5.2590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956    4.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    5.5819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561    5.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0556    5.9048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1320    5.3974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1315    6.2277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2079    5.7203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2074    6.5506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838    6.0432   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2833    6.8736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597    6.3661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3592    7.1965   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4356    6.6890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4352    7.5194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5115    7.0119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5111    7.8423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
26,27,27,27-Tetrafluoro-25-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-24,26-bis(trifluoromethyl)-2,5,8,11,14,17,20,23-octaoxaheptacos-24-ene

>  <INPUT>
DTXSID70893300

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893300

>  <PREFERRED_NAME>
26,27,27,27-Tetrafluoro-25-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-24,26-bis(trifluoromethyl)-2,5,8,11,14,17,20,23-octaoxaheptacos-24-ene

>  <CASRN>
88987-13-7

>  <INCHIKEY>
AJMIZAKQWZPWEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
26,27,27,27-Tetrafluoro-25-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-24,26-bis(trifluoromethyl)-2,5,8,11,14,17,20,23-octaoxaheptacos-24-ene

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H31F17O8/c1-42-2-3-43-4-5-44-6-7-45-8-9-46-10-11-47-12-13-48-14-15-49-17(20(27,28)29)16(18(25,21(30,31)32)22(33,34)35)19(26,23(36,37)38)24(39,40)41/h2-15H2,1H3

>  <MOLECULAR_FORMULA>
C24H31F17O8

>  <AVERAGE_MASS>
770.477

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
770.174746729

>  <MOL_FILE>
MOL_FILE

$$$$
2:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.6062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    4.6027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    5.3699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
2:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID4059966

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059966

>  <PREFERRED_NAME>
2:1 Fluorotelomer alcohol

>  <CASRN>
422-05-9

>  <INCHIKEY>
PSQZJKGXDGNDFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,3-Pentafluoropropan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2

>  <MOLECULAR_FORMULA>
C3H3F5O

>  <AVERAGE_MASS>
150.048

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
105

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
150.010405532

>  <MOL_FILE>
MOL_FILE

$$$$
2H,2H,3H,3H-Perfluorooctanoic acid
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -5.7289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -5.7289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -7.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -7.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -9.4189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138  -10.8699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023  -11.5829   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755  -11.5829   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
2H,2H,3H,3H-Perfluorooctanoic acid

>  <INPUT>
DTXSID20874028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20874028

>  <PREFERRED_NAME>
2H,2H,3H,3H-Perfluorooctanoic acid

>  <CASRN>
914637-49-3

>  <INCHIKEY>
ABFCFCPCGMHSRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C8H5F11O2

>  <AVERAGE_MASS>
342.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Hexafluoropropyl allyl ether
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    0.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    2.1057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.5553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    3.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    0.8734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    2.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.1795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401    0.9571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961    1.0409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
2H-Hexafluoropropyl allyl ether

>  <INPUT>
DTXSID50880495

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880495

>  <PREFERRED_NAME>
2H-Hexafluoropropyl allyl ether

>  <CASRN>
59158-81-5

>  <INCHIKEY>
ADXLBHULARLUSE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(1,1,2,3,3,3-Hexafluoropropoxy)prop-1-ene

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

>  <INCHI_STRING>
InChI=1/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C6H6F6O

>  <AVERAGE_MASS>
208.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
208.032283791

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro​-​5,​8,​11,​14,​17,​20,​23,​26-​octamet​hyl​-3,​6,​9,​12,​15,​18,​21,​24,​27-​nonaoxatriacontane
Actelion Java MolfileCreator 1.0

 97 96  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -0.8661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.7446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -1.9302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.9032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -3.8604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -3.6995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -5.1100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -6.5206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -5.3080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -4.7636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -6.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -3.7490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -5.4936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -3.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -6.1741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -4.4172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -5.4812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -6.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816   -4.2687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589   -6.7062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2426   -4.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -3.2417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9086   -3.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -7.4114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0323   -5.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508   -7.9311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0345   -7.8569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1087   -6.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5767   -9.2055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6182   -7.7826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501   -9.8984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2280   -8.5992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1313  -10.5418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -6.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -9.2179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1896   -7.7084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9815   -8.9333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7689   -9.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1940   -7.9187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6001  -10.2696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4066   -8.7972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3279   -6.6938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4066   -6.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0849   -9.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2639  -10.7398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2064  -11.6059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7530  -11.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0995  -10.2448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3076  -13.1401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3368  -11.7296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9713  -12.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6686  -13.8454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8498  -14.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4110  -10.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4110  -13.1649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9205  -11.6554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7248  -12.8803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4998  -13.5856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9373  -11.8533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3434  -14.2166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1375  -12.7318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0588  -10.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1499  -10.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8282  -13.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0071  -14.6868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9497  -15.5529   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5087  -15.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8551  -14.1795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0509  -17.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0924  -15.6766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7146  -16.4808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4243  -17.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5931  -18.4234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1667  -14.0928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1667  -17.0995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6762  -15.6024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4804  -16.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2555  -17.5325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5074  -15.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2723  -18.0522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.8808  -16.3324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4433  -14.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5344  -14.4022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0474  -18.7575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6457  -17.2480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0766  -19.2771   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3589  -20.5021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9236  -20.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1632  -21.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.5366  -20.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9382  -22.4322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.9674  -22.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 74 78  1  0  0  0  0
 75 79  1  0  0  0  0
 75 80  1  0  0  0  0
 75 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 84 88  1  0  0  0  0
 85 89  1  0  0  0  0
 85 90  1  0  0  0  0
 85 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro​-​5,​8,​11,​14,​17,​20,​23,​26-​octamet​hyl​-3,​6,​9,​12,​15,​18,​21,​24,​27-​nonaoxatriacontane

>  <INPUT>
DTXSID20896609

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896609

>  <PREFERRED_NAME>
2H-Perfluoro​-​5,​8,​11,​14,​17,​20,​23,​26-​octamet​hyl​-3,​6,​9,​12,​15,​18,​21,​24,​27-​nonaoxatriacontane

>  <CASRN>
58979-41-2

>  <INCHIKEY>
NVGFEPAMFSXOAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,29,30,30,30-Pentatriacontafluoro-5,8,11,14,17,20,23,26-octakis(trifluoromethyl)-3,6,9,12,15,18,21,24,27-nonaoxatriaco
ntane

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

>  <INCHI_STRING>
InChI=1/C29HF59O9/c30-1(2(31,32)33)89-22(73,74)4(36,13(47,48)49)91-24(77,78)6(38,15(53,54)55)93-26(81,82)8(40,17(59,60)61)95-28(85,86)10(42,19(65,66)67)97-29(87,88)11(43,20(68,69)70)96-27(83,84)9(41,18(62,63)64)94-25(79,80)7(39,16(56,57)58)92-23(75,76)5(37,14(50,51)52)90-21(71,72)3(34,35)12(44,45)46/h1H

>  <MOLECULAR_FORMULA>
C29HF59O9

>  <AVERAGE_MASS>
1614.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1613.867843229

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro(2-methylpentane)
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -1.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -0.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -2.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -2.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.7467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -3.3172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -2.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936   -2.0075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -4.2230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1523   -1.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -3.2193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -5.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -4.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -4.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro(2-methylpentane)

>  <INPUT>
DTXSID90448210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90448210

>  <PREFERRED_NAME>
2H-Perfluoro(2-methylpentane)

>  <CASRN>
30320-28-6

>  <INCHIKEY>
MEJBVGIZGKKPCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C6HF13/c7-2(8,5(15,16)6(17,18)19)1(3(9,10)11)4(12,13)14/h1H

>  <MOLECULAR_FORMULA>
C6HF13

>  <AVERAGE_MASS>
320.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.987066151

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro(5,8-dimethyl-3,6,9-trioxadodecane)
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.7753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.4784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.2929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    3.7446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    2.1610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    3.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    4.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    4.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.6229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    3.5301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    4.2560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    5.1632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    2.6888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    6.1365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    4.7343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    6.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    1.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    1.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    4.0910   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049    3.2497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    5.2127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059    1.9300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029    4.8498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8976    5.7736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121    6.6644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883    2.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450    0.6763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    1.2207   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926   -0.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   -0.6928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1473   -0.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483   -2.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4670   -0.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4937    0.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro(5,8-dimethyl-3,6,9-trioxadodecane)

>  <INPUT>
DTXSID10880193

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880193

>  <PREFERRED_NAME>
2H-Perfluoro(5,8-dimethyl-3,6,9-trioxadodecane)

>  <CASRN>
3330-16-3

>  <INCHIKEY>
QRLOKTBZZPZAMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-[(1,1,1,2,3,3-hexafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propan-2-yl)oxy]propane

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

>  <INCHI_STRING>
InChI=1/C11HF23O3/c12-1(2(13,14)15)35-10(31,32)4(18,7(23,24)25)37-11(33,34)5(19,8(26,27)28)36-9(29,30)3(16,17)6(20,21)22/h1H

>  <MOLECULAR_FORMULA>
C11HF23O3

>  <AVERAGE_MASS>
618.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
617.955841641

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro-2-decenoic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.2066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -2.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -1.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -2.3401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -2.5473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -1.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.9872   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -3.5467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -2.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    0.4997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -0.9872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333    0.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -2.4010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -0.9141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.6460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933   -2.3279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5802   -0.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    0.7191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534   -2.2547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1403   -0.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134    0.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134   -2.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7003   -0.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2603   -0.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7734    0.8653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7734   -2.1085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro-2-decenoic acid

>  <INPUT>
DTXSID60825615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60825615

>  <PREFERRED_NAME>
2H-Perfluoro-2-decenoic acid

>  <CASRN>
70887-84-2

>  <INCHIKEY>
WHZXTVOEGZRRJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enoic acid

>  <SMILES>
OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)

>  <MOLECULAR_FORMULA>
C10H2F16O2

>  <AVERAGE_MASS>
458.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.979929912

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro-2-dodecenoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    2.8298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    3.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    4.2074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    1.6010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.0869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    3.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    3.1897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    1.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    0.2358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    3.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    1.7500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    0.3103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.3386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    1.8245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    0.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    3.4131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854    1.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7109    0.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7109    3.4876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    1.9734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506    0.5337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506    3.5620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6648    2.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    2.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5903    0.6082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5903    3.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro-2-dodecenoate

>  <INPUT>
DTXSID70895723

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895723

>  <PREFERRED_NAME>
2H-Perfluoro-2-dodecenoate

>  <CASRN>
70887-94-4

>  <INCHIKEY>
OGNPKTMXAFCAFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Icosafluorododec-2-enoic acid

>  <SMILES>
OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H2F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1H,(H,33,34)

>  <MOLECULAR_FORMULA>
C12H2F20O2

>  <AVERAGE_MASS>
558.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
557.973542564

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro-2-octenoic acid (6:2)
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.3357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    2.3357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.8848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    3.6669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.1376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.1223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    4.6593   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    4.6714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    4.4536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    1.9242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    3.9090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    2.7230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    5.2523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    4.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    3.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    6.0389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651    5.4701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396    4.2720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752    6.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1084    6.2568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro-2-octenoic acid (6:2)

>  <INPUT>
DTXSID00892326

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00892326

>  <PREFERRED_NAME>
2H-Perfluoro-2-octenoic acid (6:2)

>  <CASRN>
70887-88-6

>  <INCHIKEY>
BKOBFLVYTXYFQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid

>  <SMILES>
OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)

>  <MOLECULAR_FORMULA>
C8H2F12O2

>  <AVERAGE_MASS>
358.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.98631726

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluoro-5-methyl-3,6-dioxanonane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.9281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    0.0577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -2.5977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -1.9974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -0.6004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -3.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -2.6670   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -3.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -5.1839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -5.1839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -3.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832   -6.4424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -4.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -6.4424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -1.6741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315   -4.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -2.2052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4788   -2.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095   -4.3295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7373   -2.0089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -0.6119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069   -3.2674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957   -1.1545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluoro-5-methyl-3,6-dioxanonane

>  <INPUT>
DTXSID50880192

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880192

>  <PREFERRED_NAME>
2H-Perfluoro-5-methyl-3,6-dioxanonane

>  <CASRN>
3330-14-1

>  <INCHIKEY>
PYSYKOPZHYNYSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propane

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

>  <INCHI_STRING>
InChI=1/C8HF17O2/c9-1(2(10,11)12)26-8(24,25)4(15,6(19,20)21)27-7(22,23)3(13,14)5(16,17)18/h1H

>  <MOLECULAR_FORMULA>
C8HF17O2

>  <AVERAGE_MASS>
452.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
451.970508043

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Perfluorofluoro-5,8,11,14,17,20,23-heptamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane
Actelion Java MolfileCreator 1.0

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    2.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    1.6030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -1.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    0.9690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    2.5002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.3350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    1.1365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221    2.6677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -0.2512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543    0.5024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236   -1.5193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148   -0.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173   -1.3996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3261   -0.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3261    2.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6659    1.2920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0775    0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1493   -0.7297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1493    2.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4891    1.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5153    3.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0943    3.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7616    2.2610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5609    2.9907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5609    0.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7931    0.8254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2047    1.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2764    3.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2764    0.2393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6163    0.9929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0779   -1.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888    0.3110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3194   -0.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   -0.3948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880    2.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0279    1.7944   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3318    1.1604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4036   -0.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4036    2.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7434    1.9619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7696    4.1032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2051    4.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0159    2.7634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8152    3.4931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8152    0.5742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1550    1.3279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4590    2.1294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5307    3.6606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5307    0.7417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8706    1.4953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4758   -0.5264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1431    0.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9087   -0.2632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9424    0.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9424    3.0266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2822    2.2968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6938    1.6628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7656    0.2751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7656    3.1941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.9977    2.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9641    4.6057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6747    4.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2583    3.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0695    3.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0695    1.0647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.4093    1.8183   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8209    2.6079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8927    4.1391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8927    1.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.1249    1.9739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.6942   -0.0479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.3854    1.2920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.9955    0.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.1967    0.5862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.1967    3.5051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.5365    2.7754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.9481    2.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.0199    0.7537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -37.2520    2.9428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.6636    2.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -37.3238    4.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -37.3238    1.5552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 74 78  1  0  0  0  0
 75 79  1  0  0  0  0
 75 80  1  0  0  0  0
 75 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Perfluorofluoro-5,8,11,14,17,20,23-heptamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane

>  <INPUT>
DTXSID70885381

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70885381

>  <PREFERRED_NAME>
2H-Perfluorofluoro-5,8,11,14,17,20,23-heptamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane

>  <CASRN>
27120-63-4

>  <INCHIKEY>
SIEUTGCQJFIIPL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,26,27,27,27-Dotriacontafluoro-5,8,11,14,17,20,23-heptakis(trifluoromethyl)-3,6,9,12,15,18,21,24-octaoxaheptacosane

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

>  <INCHI_STRING>
InChI=1/C26HF53O8/c27-1(2(28,29)30)80-20(66,67)4(33,12(43,44)45)82-22(70,71)6(35,14(49,50)51)84-24(74,75)8(37,16(55,56)57)86-26(78,79)10(39,18(61,62)63)87-25(76,77)9(38,17(58,59)60)85-23(72,73)7(36,15(52,53)54)83-21(68,69)5(34,13(46,47)48)81-19(64,65)3(31,32)11(40,41)42/h1H

>  <MOLECULAR_FORMULA>
C26HF53O8

>  <AVERAGE_MASS>
1448.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1447.882509631

>  <MOL_FILE>
MOL_FILE

$$$$
2H-Tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.4597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.9195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -1.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.5716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    2.5224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    3.1312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    4.0134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    5.6039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    7.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    5.9518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    5.6784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    7.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    6.2997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    4.8832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    4.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    5.7530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    7.2689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    8.0766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    6.8464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    9.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    8.8842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   10.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    8.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   10.9468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819    7.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   10.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    9.6919   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9339    8.9712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    7.7411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   10.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640    8.2629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711   10.6983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   11.1581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3628   11.7296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5060    8.8718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688    7.0328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    7.5423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196    6.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291    6.1755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610    6.1755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    4.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6432    5.1069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6864    7.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2023    6.2500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3136    3.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546    4.7341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1705    3.2182   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006    2.4975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307    3.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    1.0562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    1.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7674    1.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -0.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Molecule Name>
2H-Tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane

>  <INPUT>
DTXSID60880406

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880406

>  <PREFERRED_NAME>
2H-Tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane

>  <CASRN>
37486-69-4

>  <INCHIKEY>
MEXQRXXROOSHGK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane

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

>  <INCHI_STRING>
InChI=1/C17HF35O5/c18-1(2(19,20)21)53-14(45,46)4(24,9(31,32)33)55-16(49,50)6(26,11(37,38)39)57-17(51,52)7(27,12(40,41)42)56-15(47,48)5(25,10(34,35)36)54-13(43,44)3(22,23)8(28,29)30/h1H

>  <MOLECULAR_FORMULA>
C17HF35O5

>  <AVERAGE_MASS>
950.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
949.926508837

>  <MOL_FILE>
MOL_FILE

$$$$
2Z-1-(Methoxy-1-fluoropropenyl)perfluoropropane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.0952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.0952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -3.3432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -2.7479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.9006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -1.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -3.9958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -3.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.0533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -2.0151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -4.6484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -4.0531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
2Z-1-(Methoxy-1-fluoropropenyl)perfluoropropane

>  <INPUT>
DTXSID30848033

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30848033

>  <PREFERRED_NAME>
2Z-1-(Methoxy-1-fluoropropenyl)perfluoropropane

>  <CASRN>
90292-38-9

>  <INCHIKEY>
RLTXKMUREFPOAZ-RQOWECAXSA-N

>  <IUPAC_NAME>
(2Z)-3,4,4,5,5,6,6,6-Octafluoro-1-methoxyhex-2-ene

>  <SMILES>
COC\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F8O/c1-16-3-2-4(8)5(9,10)6(11,12)7(13,14)15/h2H,3H2,1H3/b4-2-

>  <MOLECULAR_FORMULA>
C7H6F8O

>  <AVERAGE_MASS>
258.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
258.029090117

>  <MOL_FILE>
MOL_FILE

$$$$
3,3′-(Perfluoro-1-cyclopentene-1,2-diyl)bis(2,5-dimethylthiophene)
Actelion Java MolfileCreator 1.0

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.5610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -0.5859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.0819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.8575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.2440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.5111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -1.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    2.3063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.3740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -3.0667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -2.5806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -1.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    3.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    2.8673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    1.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    0.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -1.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -2.4060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    4.8993   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    3.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    4.4630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    5.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 24 25  1  0  0  0  0
  4  6  1  0  0  0  0
 12 15  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
3,3′-(Perfluoro-1-cyclopentene-1,2-diyl)bis(2,5-dimethylthiophene)

>  <INPUT>
DTXSID10893364

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893364

>  <PREFERRED_NAME>
3,3′-(Perfluoro-1-cyclopentene-1,2-diyl)bis(2,5-dimethylthiophene)

>  <CASRN>
190394-25-3

>  <INCHIKEY>
TWYKYBTVPCIVEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3'-(3,3,4,4,5,5-Hexafluorocyclopent-1-ene-1,2-diyl)bis(2,5-dimethylthiophene)

>  <SMILES>
CC1=CC(=C(C)S1)C1=C(C2=C(C)SC(C)=C2)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C17H14F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3

>  <MOLECULAR_FORMULA>
C17H14F6S2

>  <AVERAGE_MASS>
396.41

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.044111777

>  <MOL_FILE>
MOL_FILE

$$$$
3,3'-(1,4-Phenylene)bis[5-(tridecafluorohexyl)-1,2,4-oxadiazole]
Actelion Java MolfileCreator 1.0

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -1.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -4.3978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -4.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -4.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -5.8637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -5.7879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -5.7879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -7.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -7.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -7.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -8.7956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -8.7198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -8.7198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308  -10.2615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450  -11.0703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319  -11.0703   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280  -12.4604   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632  -12.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720  -13.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253  -13.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390  -14.9500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341  -14.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478  -16.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011  -15.8725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099  -17.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412  -18.4252   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758  -16.9593   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038  -19.2340   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928  -18.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829  -18.7664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143  -20.1565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000  -17.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731  -19.1835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044  -20.5736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901  -17.6417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632  -19.6005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945  -20.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6802  -18.0587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533  -20.0175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846  -21.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703  -18.4758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434  -20.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747  -21.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604  -18.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4335  -20.8516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8236  -21.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648  -22.2417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505  -19.3098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
3,3'-(1,4-Phenylene)bis[5-(tridecafluorohexyl)-1,2,4-oxadiazole]

>  <INPUT>
DTXSID70896735

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896735

>  <PREFERRED_NAME>
3,3'-(1,4-Phenylene)bis[5-(tridecafluorohexyl)-1,2,4-oxadiazole]

>  <CASRN>
146304-71-4

>  <INCHIKEY>
ZTSUPFXJRAWYNA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3'-(1,4-Phenylene)bis[5-(tridecafluorohexyl)-1,2,4-oxadiazole]

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NO1)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H4F26N4O2/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)9-49-7(51-53-9)5-1-2-6(4-3-5)8-50-10(54-52-8)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-4H

>  <MOLECULAR_FORMULA>
C22H4F26N4O2

>  <AVERAGE_MASS>
850.258

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
849.991907623

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,3-Trifluoropropyl methacrylate
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.3772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    2.7670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    2.1910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.6636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.4774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.7637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    1.5775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    3.1801   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -0.5884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256    1.6777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,3-Trifluoropropyl methacrylate

>  <INPUT>
DTXSID70873889

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70873889

>  <PREFERRED_NAME>
3,3,3-Trifluoropropyl methacrylate

>  <CASRN>
146188-32-1

>  <INCHIKEY>
DCEGHEFYVNDALO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,3-Trifluoropropyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F3O2/c1-5(2)6(11)12-4-3-7(8,9)10/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C7H9F3O2

>  <AVERAGE_MASS>
182.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
182.055464019

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoro-1-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-2-pentanone
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -1.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -1.8567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.2928   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -1.0716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.5669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -3.6635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -2.3052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -1.7694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -3.5389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -2.2305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -3.6759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -0.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -2.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -3.6012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -0.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1369   -2.0809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7318   -2.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -3.5264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -0.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  3  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  4  6  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoro-1-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-2-pentanone

>  <INPUT>
DTXSID40896207

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896207

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-2-pentanone

>  <CASRN>
41131-07-1

>  <INCHIKEY>
PMXQNJWJEZRAQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)pentan-2-one

>  <SMILES>
CN1C(SC2=CC=CC=C12)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F7NOS/c1-21-7-4-2-3-5-8(7)23-10(21)6-9(22)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3

>  <MOLECULAR_FORMULA>
C13H8F7NOS

>  <AVERAGE_MASS>
359.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.021482197

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoro-1-iodo-1-pentene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.6574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -0.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    0.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.7601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -1.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    0.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -2.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -1.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1433   -2.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707   -0.4877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -3.0749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoro-1-iodo-1-pentene

>  <INPUT>
DTXSID00346051

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00346051

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-iodo-1-pentene

>  <CASRN>
376-97-6

>  <INCHIKEY>
MWZCKSUNMWRVIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-iodopent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H2F7I/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2H

>  <MOLECULAR_FORMULA>
C5H2F7I

>  <AVERAGE_MASS>
321.964

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.90894

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoro-1-phenyl-1,2-pentanedione
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.8337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -2.8337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -4.2882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.2882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -6.5326   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -6.5326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -5.7176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -7.9871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -8.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -8.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350  -10.1563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019  -10.1563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936  -10.8835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoro-1-phenyl-1,2-pentanedione

>  <INPUT>
DTXSID20326739

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20326739

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-phenyl-1,2-pentanedione

>  <CASRN>
69481-44-3

>  <INCHIKEY>
LJUFPWCKMGTCMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentane-1,2-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F7O2/c12-9(13,10(14,15)11(16,17)18)8(20)7(19)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C11H5F7O2

>  <AVERAGE_MASS>
302.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentan-2-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -4.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -4.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -6.5586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -6.5586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -8.0188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -8.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -8.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478  -10.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042  -10.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016  -10.9268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentan-2-one

>  <INPUT>
DTXSID60550233

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60550233

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentan-2-one

>  <CASRN>
559-96-6

>  <INCHIKEY>
JAJJPAQUJSPZLI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H7F7O/c12-9(13,10(14,15)11(16,17)18)8(19)6-7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C11H7F7O

>  <AVERAGE_MASS>
288.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoropent-1-ene
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -6.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoropent-1-ene

>  <INPUT>
DTXSID40895154

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895154

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoropent-1-ene

>  <CASRN>
355-08-8

>  <INCHIKEY>
LQAPOTKKMIZDGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H3F7/c1-2-3(6,7)4(8,9)5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7

>  <AVERAGE_MASS>
196.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
196.012297238

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoropentan-1-amine
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -4.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -6.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -7.9811   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoropentan-1-amine

>  <INPUT>
DTXSID80895178

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895178

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-1-amine

>  <CASRN>
1000509-29-4

>  <INCHIKEY>
WGFQLGIMKURNCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-1-amine

>  <SMILES>
NCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H6F7N/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2,13H2

>  <MOLECULAR_FORMULA>
C5H6F7N

>  <AVERAGE_MASS>
213.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoropentan-2-amine
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -6.5364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -6.5364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoropentan-2-amine

>  <INPUT>
DTXSID10895186

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895186

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-2-amine

>  <CASRN>
1446355-42-5

>  <INCHIKEY>
VYXXEPNGYRIBCL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-2-amine

>  <SMILES>
CC(N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5H6F7N/c1-2(13)3(6,7)4(8,9)5(10,11)12/h2H,13H2,1H3

>  <MOLECULAR_FORMULA>
C5H6F7N

>  <AVERAGE_MASS>
213.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.8179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    2.2145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.6232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    3.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    0.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    2.4410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    3.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    3.2463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740    3.3344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    2.6046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    1.1450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9654    3.4225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    5.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111    2.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID80562853

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80562853

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate

>  <CASRN>
2145-81-5

>  <INCHIKEY>
VZOWCSFBTSNJKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F7O2/c1-5(2)6(17)18-4-3-7(10,11)8(12,13)9(14,15)16/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C9H9F7O2

>  <AVERAGE_MASS>
282.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-Heptafluoropentyl acetate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -1.3686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.3686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -4.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -4.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -4.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -5.7728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -6.4944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -7.9377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -8.6468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099  -10.0900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -7.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-Heptafluoropentyl acetate

>  <INPUT>
DTXSID20895495

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895495

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-Heptafluoropentyl acetate

>  <CASRN>
425-68-3

>  <INCHIKEY>
ZWEZQJCJOMYJJZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentyl acetate

>  <SMILES>
CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O2/c1-4(15)16-3-2-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7O2

>  <AVERAGE_MASS>
256.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
256.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-heptafluoro-1-pyridin-2-ylpentan-2-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.8108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.6216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    3.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    1.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.8399   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    2.5322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    3.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    2.6320   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    4.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    3.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    5.7505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046    5.0395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-heptafluoro-1-pyridin-2-ylpentan-2-one

>  <INPUT>
DTXSID90292093

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90292093

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-heptafluoro-1-pyridin-2-ylpentan-2-one

>  <CASRN>
336-60-7

>  <INCHIKEY>
UMAGRURZHCBKFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-1-(pyridin-2-yl)pentan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC1=CC=CC=N1

>  <INCHI_STRING>
InChI=1S/C10H6F7NO/c11-8(12,9(13,14)10(15,16)17)7(19)5-6-3-1-2-4-18-6/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C10H6F7NO

>  <AVERAGE_MASS>
289.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-heptafluoropent-1-yne
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    0.7998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    2.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.5996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    2.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    3.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    1.1457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    3.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    3.9991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-heptafluoropent-1-yne

>  <INPUT>
DTXSID90382049

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382049

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-heptafluoropent-1-yne

>  <CASRN>
80337-25-3

>  <INCHIKEY>
GQXURUTWTUSYPE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropent-1-yne

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

>  <INCHI_STRING>
InChI=1S/C5HF7/c1-2-3(6,7)4(8,9)5(10,11)12/h1H

>  <MOLECULAR_FORMULA>
C5HF7

>  <AVERAGE_MASS>
194.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
193.996647173

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,5-heptafluoropentanal
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    2.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    2.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    3.3327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,5-heptafluoropentanal

>  <INPUT>
DTXSID90382140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382140

>  <PREFERRED_NAME>
3,3,4,4,5,5,5-heptafluoropentanal

>  <CASRN>
126015-32-5

>  <INCHIKEY>
FNUBKINEQIEODM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC=O

>  <INCHI_STRING>
InChI=1S/C5H3F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluoro-2-hydroxy-N,N~2~-dimethylnorleucinamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.8333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -2.8333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -4.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -5.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -5.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.2713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -7.1961   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -7.1961   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -8.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -8.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.4527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -9.4527   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181  -10.9069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluoro-2-hydroxy-N,N~2~-dimethylnorleucinamide

>  <INPUT>
DTXSID70896073

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896073

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluoro-2-hydroxy-N,N~2~-dimethylnorleucinamide

>  <CASRN>
107070-94-0

>  <INCHIKEY>
FZOUABSFDUBWEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluoro-2-hydroxy-N,N~2~-dimethylnorleucinamide

>  <SMILES>
CNC(=O)C(O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H9F9N2O2/c1-18-3(20)4(21,19-2)5(9,10)6(11,12)7(13,14)8(15,16)17/h19,21H,1-2H3,(H,18,20)

>  <MOLECULAR_FORMULA>
C8H9F9N2O2

>  <AVERAGE_MASS>
336.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.052031005

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexanal
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -5.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -5.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -7.9674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -9.4183   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexanal

>  <INPUT>
DTXSID80895239

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895239

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexanal

>  <CASRN>
135984-67-7

>  <INCHIKEY>
PLXBWBKXCKSJRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O

>  <INCHI_STRING>
InChI=1S/C6H3F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F9O

>  <AVERAGE_MASS>
262.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1,2-diol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -7.2760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -7.9911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -7.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -9.4463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1,2-diol

>  <INPUT>
DTXSID70895268

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895268

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1,2-diol

>  <CASRN>
124995-00-2

>  <INCHIKEY>
DSXUTQAJEICFEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1,2-diol

>  <SMILES>
OCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H5F9O2/c7-3(8,2(17)1-16)4(9,10)5(11,12)6(13,14)15/h2,16-17H,1H2

>  <MOLECULAR_FORMULA>
C6H5F9O2

>  <AVERAGE_MASS>
280.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulphonyl chloride
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.0732   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.3421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    0.1464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.6349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.4280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    3.9897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    4.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    4.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    5.5515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    5.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    5.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    7.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    7.1864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    7.1864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    8.6750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   10.2367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    8.7482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    8.7482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulphonyl chloride

>  <INPUT>
DTXSID2067327

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2067327

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulphonyl chloride

>  <CASRN>
27619-88-1

>  <INCHIKEY>
VKUQIBIIJYOHSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C6H4ClF9O2S/c7-19(17,18)2-1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4ClF9O2S

>  <AVERAGE_MASS>
346.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.9476817

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexanoyl chloride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.4063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    0.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    2.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -0.3242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    1.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    3.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.4862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    2.5310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    3.9149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    3.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    4.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    2.1071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexanoyl chloride

>  <INPUT>
DTXSID40880540

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880540

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexanoyl chloride

>  <CASRN>
64018-24-2

>  <INCHIKEY>
OSYDIIQLLFZQKP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C6H2ClF9O/c7-2(17)1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1H2

>  <MOLECULAR_FORMULA>
C6H2ClF9O

>  <AVERAGE_MASS>
296.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.9650459

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.2975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -2.7448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    0.2994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.2227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -2.6699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.1478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.2370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexene

>  <INPUT>
DTXSID6047575

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6047575

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexene

>  <CASRN>
19430-93-4

>  <INCHIKEY>
GVEUEBXMTMZVSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6H3F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F9

>  <AVERAGE_MASS>
246.076

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
77

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
246.009103564

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -1.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -4.3303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -4.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -4.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -5.7737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -5.6990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -5.6990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -7.2171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -7.9264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -9.3698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104  -10.0791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -9.2702   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850  -11.5225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416  -11.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778  -11.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597  -12.9659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278  -13.6876   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409  -13.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156  -15.1310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221  -12.8788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

>  <INPUT>
DTXSID70895940

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895940

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

>  <CASRN>
1370345-78-0

>  <INCHIKEY>
BFMMVADDYVCWBU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

>  <SMILES>
CC(C)C(O)C(F)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H13F11O3/c1-5(2)6(24)9(15,16)7(25)26-4-3-8(13,14)10(17,18)11(19,20)12(21,22)23/h5-6,24H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H13F11O3

>  <AVERAGE_MASS>
414.215

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.068904072

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    2.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -3.5340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -3.5340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    4.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -4.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    3.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    6.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    5.5150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -5.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    4.3044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    6.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    6.3099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    5.0993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    7.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335    7.1047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2909    7.8996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    5.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    8.4621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate

>  <INPUT>
DTXSID20896028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896028

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate

>  <CASRN>
188492-56-0

>  <INCHIKEY>
BWEHYGNVCKYQCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F9O3S/c1-8-2-4-9(5-3-8)26(23,24)25-7-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5H,6-7H2,1H3

>  <MOLECULAR_FORMULA>
C13H11F9O3S

>  <AVERAGE_MASS>
418.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
418.028518855

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl acetate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.0927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.4679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    2.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    3.9487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    3.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    4.7932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    4.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637    3.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    4.4622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955    4.6448   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8831    2.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl acetate

>  <INPUT>
DTXSID40895598

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895598

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl acetate

>  <CASRN>
80705-15-3

>  <INCHIKEY>
WUXJRZYSKWYAEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl acetate

>  <SMILES>
CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O2/c1-4(18)19-3-2-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F9O2

>  <AVERAGE_MASS>
306.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl carbonochloridate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.3386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.3386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.6358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    1.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402    3.0656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.5210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7976    1.0299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852    2.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -0.1696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425    0.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9422    1.6721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -0.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875   -0.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8325   -1.0784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2751    0.9693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -1.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl carbonochloridate

>  <INPUT>
DTXSID70895627

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895627

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl carbonochloridate

>  <CASRN>
40678-17-9

>  <INCHIKEY>
JLPDNEGZZRIXGN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl carbonochloridate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C7H4ClF9O2/c8-3(18)19-2-1-4(9,10)5(11,12)6(13,14)7(15,16)17/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4ClF9O2

>  <AVERAGE_MASS>
326.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.9756105

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl formate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    2.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    3.8080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.1533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    3.2205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    4.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    4.0256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    3.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    4.1562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967    3.4816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3588    4.2867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl formate

>  <INPUT>
DTXSID30895502

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895502

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl formate

>  <CASRN>
78689-20-0

>  <INCHIKEY>
BXBMJDMXOHONJT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl formate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC=O

>  <INCHI_STRING>
InChI=1S/C7H5F9O2/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C7H5F9O2

>  <AVERAGE_MASS>
292.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl nitrate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -1.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -2.5786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.0822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -0.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -3.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -2.7723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -1.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -3.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -3.4623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -2.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064   -3.3776   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7502   -2.5907   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8228   -1.0411   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0939   -3.2807   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl nitrate

>  <INPUT>
DTXSID70188389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70188389

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl nitrate

>  <CASRN>
34839-44-6

>  <INCHIKEY>
JTINRXZCXXXKMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl nitrate

>  <SMILES>
[O-][N+](=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F9NO3/c7-3(8,1-2-19-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4F9NO3

>  <AVERAGE_MASS>
309.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
309.00474646

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.6630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.6630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -1.3367   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.1283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.5347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    0.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -1.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -1.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    0.1604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015   -2.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354   -0.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -3.1119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2128   -2.5451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5816   -3.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0042   -1.1763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -3.7856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate

>  <INPUT>
DTXSID70895521

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895521

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate

>  <CASRN>
26650-08-8

>  <INCHIKEY>
GGOWJPVBRDJYHL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N

>  <INCHI_STRING>
InChI=1S/C7H4F9NS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F9NS

>  <AVERAGE_MASS>
305.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.992073774

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4179   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.1147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    1.6379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    1.6379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -3.5326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -4.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -5.4517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -2.8847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -4.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -6.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -5.6473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -6.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -6.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -7.0530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -7.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253   -4.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate

>  <INPUT>
DTXSID50895741

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895741

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate

>  <CASRN>
171182-86-8

>  <INCHIKEY>
BZPMRPBNUBBPDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOS(=O)(=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H4F12O3S/c8-3(9,1-2-22-23(20,21)7(17,18)19)4(10,11)5(12,13)6(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F12O3S

>  <AVERAGE_MASS>
396.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.968953119

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,7-Undecafluorohept-1-ene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.4549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.4044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    3.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    3.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    4.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    2.7509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    5.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    4.1372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,7-Undecafluorohept-1-ene

>  <INPUT>
DTXSID10232971

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10232971

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluorohept-1-ene

>  <CASRN>
84100-13-0

>  <INCHIKEY>
QAFBNSWDAGQWLF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluorohept-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7H3F11/c1-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F11

>  <AVERAGE_MASS>
296.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.00590989

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-amine
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -1.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.4348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.6649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    0.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.6861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    2.4708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    1.8981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    3.2555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9776    0.6787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5502    2.6829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9075    2.0254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2648    2.8101   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-amine

>  <INPUT>
DTXSID80893412

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893412

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-amine

>  <CASRN>
1346521-42-3

>  <INCHIKEY>
GJWIRTQEBLHUMP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-amine

>  <SMILES>
NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F11N/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2,19H2

>  <MOLECULAR_FORMULA>
C7H6F11N

>  <AVERAGE_MASS>
313.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
313.03245899

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptane-1-sulphonyl chloride
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0731   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.3402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.6327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    2.4246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    3.9842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    4.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    4.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    5.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    5.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    7.1033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    7.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    7.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    8.6628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    8.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    8.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   10.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   11.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   10.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   10.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptane-1-sulphonyl chloride

>  <INPUT>
DTXSID7070341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070341

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptane-1-sulphonyl chloride

>  <CASRN>
65702-23-0

>  <INCHIKEY>
IHLPCLQHYYNLIN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C7H4ClF11O2S/c8-22(20,21)2-1-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4ClF11O2S

>  <AVERAGE_MASS>
396.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.944488

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-ene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.3169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    3.1180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    0.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    3.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    3.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    2.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    5.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    4.9369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    5.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    3.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    6.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-ene

>  <INPUT>
DTXSID60346052

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60346052

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-ene

>  <CASRN>
150223-14-6

>  <INCHIKEY>
WDWNMIBWWPZNJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F13I

>  <AVERAGE_MASS>
471.988

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.89936

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-yne
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    0.1505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -1.2293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    1.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    0.3011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -1.1540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.9067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -1.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    1.9819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553   -1.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    2.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1857    0.5268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104   -0.9283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104    2.1325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    0.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959    0.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655   -0.8530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655    2.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-yne

>  <INPUT>
DTXSID20895293

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895293

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-yne

>  <CASRN>
58292-95-8

>  <INCHIKEY>
JWOJAGFUNODSPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooct-1-yne

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

>  <INCHI_STRING>
InChI=1S/C8F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21

>  <MOLECULAR_FORMULA>
C8F13I

>  <AVERAGE_MASS>
469.972

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.88371

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctan-2-ol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.3927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    3.1985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    3.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    1.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    4.0043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    5.3804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    2.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    4.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    6.1862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    3.5828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    6.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    4.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    6.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    5.1820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    7.7854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169    7.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    8.0210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    5.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    8.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctan-2-ol

>  <INPUT>
DTXSID70527451

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70527451

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctan-2-ol

>  <CASRN>
89807-99-8

>  <INCHIKEY>
PJKIPGCITXQLEX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-iodooctan-2-ol

>  <SMILES>
OC(CI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F13IO/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,23H,1H2

>  <MOLECULAR_FORMULA>
C8H4F13IO

>  <AVERAGE_MASS>
490.003

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.90993

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-octanesulfonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    1.4963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.2197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.6916   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.8173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.5784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.9431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    0.2389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    2.5526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -0.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    0.2515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.2071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    1.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    1.0688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.6783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -0.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811    0.3772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   -1.0814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    1.9239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008    1.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5254    2.8041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    2.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    0.5030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0402    1.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -0.9556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0402   -0.2389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-octanesulfonamide

>  <INPUT>
DTXSID40881355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881355

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-octanesulfonamide

>  <CASRN>
51619-73-9

>  <INCHIKEY>
PYEYQMPFVPJZMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F13NO3S/c1-25(3-4-26)29(27,28)5-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H12F13NO3S

>  <AVERAGE_MASS>
485.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
485.033030543

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128  -10.8800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134  -10.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-ol

>  <INPUT>
DTXSID40895356

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895356

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-ol

>  <CASRN>
64773-44-0

>  <INCHIKEY>
HYSSZDTUULNWLC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-ol

>  <SMILES>
CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H5F13O/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H3

>  <MOLECULAR_FORMULA>
C8H5F13O

>  <AVERAGE_MASS>
364.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -4.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -7.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -8.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128  -10.8800   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134  -10.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one

>  <INPUT>
DTXSID80895471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895471

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one

>  <CASRN>
80793-21-1

>  <INCHIKEY>
IWJCXMJWFQQWED-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one

>  <SMILES>
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F13O/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3

>  <MOLECULAR_FORMULA>
C8H3F13O

>  <AVERAGE_MASS>
362.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanal
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -8.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -8.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -10.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123  -10.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873  -12.3238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanal

>  <INPUT>
DTXSID20895379

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895379

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanal

>  <CASRN>
56734-81-7

>  <INCHIKEY>
WJSFZGPTEQNWCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O

>  <INCHI_STRING>
InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F13O

>  <AVERAGE_MASS>
362.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4062   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    3.8912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.9639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    3.9639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    6.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    7.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    7.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    8.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    8.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    8.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   10.0977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   10.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   10.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   11.6493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   13.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   11.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   11.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonamide

>  <INPUT>
DTXSID30895724

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895724

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonamide

>  <CASRN>
29765-95-5

>  <INCHIKEY>
SQAFCSVGKMMETM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonamide

>  <SMILES>
NS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)

>  <MOLECULAR_FORMULA>
C8H6F13NO2S

>  <AVERAGE_MASS>
427.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.99116573

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.7881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -1.2354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.3632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.1278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -0.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    0.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -1.1928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -2.4282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    0.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   -1.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557   -3.0992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041   -0.5006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -2.5241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -3.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -1.1609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5425   -3.1844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3306   -1.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8821   -4.4198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9057   -3.8447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2689   -4.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6938   -2.4815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2454   -5.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  1   4  -1
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonate

>  <INPUT>
DTXSID40873417

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40873417

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonate

>  <CASRN>
425670-75-3

>  <INCHIKEY>
VIONGDJUYAYOPU-UHFFFAOYSA-M

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonatato

>  <SMILES>
[O-]S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)/p-1

>  <MOLECULAR_FORMULA>
C8H4F13O3S

>  <AVERAGE_MASS>
427.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.967904862

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulphonyl chloride
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.0730   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -1.3391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.1461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    3.9686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    4.0416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    4.0416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    5.5268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    5.5998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    5.5998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    7.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    7.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    7.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    8.6432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    8.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    8.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   10.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   10.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   10.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   11.7596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   13.3178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   11.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   11.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulphonyl chloride

>  <INPUT>
DTXSID7067328

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7067328

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulphonyl chloride

>  <CASRN>
27619-89-2

>  <INCHIKEY>
NDBZVZPOTNLWLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4ClF13O2S

>  <AVERAGE_MASS>
446.61

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.9412944

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl [3-(trimethoxysilyl)propyl]carbamate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.2359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.3857   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    2.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    0.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    0.1748   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.9738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.5717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    0.2497   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515    1.0612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874    0.3371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234    1.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -0.0874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    2.5343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593    1.9600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0709    0.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478    3.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5952    2.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3068    1.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838    4.1572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    3.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5428    2.3470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0197    4.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671    4.3944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7912    3.1585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556    5.7802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030    5.2059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390    6.0174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0146    3.9700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916    6.5916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl [3-(trimethoxysilyl)propyl]carbamate

>  <INPUT>
DTXSID70896154

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896154

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl [3-(trimethoxysilyl)propyl]carbamate

>  <CASRN>
1421688-36-9

>  <INCHIKEY>
UNYPRTCZVBILGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl [3-(trimethoxysilyl)propyl]carbamate

>  <SMILES>
CO[Si](CCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C15H20F13NO5Si/c1-31-35(32-2,33-3)8-4-6-29-9(30)34-7-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4-8H2,1-3H3,(H,29,30)

>  <MOLECULAR_FORMULA>
C15H20F13NO5Si

>  <AVERAGE_MASS>
569.391

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
569.090315402

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl chloride
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.3169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    3.1180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    0.4764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    3.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    3.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    2.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    5.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    4.9369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    6.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    5.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    3.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl chloride

>  <INPUT>
DTXSID00880541

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880541

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl chloride

>  <CASRN>
64018-25-3

>  <INCHIKEY>
TYIZCYGZKIZQIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-Chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H4ClF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4ClF13

>  <AVERAGE_MASS>
382.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.9793939

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -1.1994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    1.3448   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.7754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    2.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    3.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    4.6643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    4.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    6.2150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    6.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    6.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    7.7657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    7.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    7.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    9.3165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    9.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    9.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   10.8672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   10.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   10.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   12.4179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   13.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   12.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   12.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate

>  <INPUT>
DTXSID20895718

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895718

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate

>  <CASRN>
156575-40-5

>  <INCHIKEY>
FYYKNAPCRXPWEY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate

>  <SMILES>
CS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13O3S/c1-26(23,24)25-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F13O3S

>  <AVERAGE_MASS>
442.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.990831378

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl thiocyanate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5930   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.1184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.9149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.2927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.3337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.7114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.0892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.4628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    2.5079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.8857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    1.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    3.3045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    4.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    2.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401    4.1010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    2.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    5.4787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    4.8975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2373    5.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561    3.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922    6.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl thiocyanate

>  <INPUT>
DTXSID20880240

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880240

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl thiocyanate

>  <CASRN>
26650-09-9

>  <INCHIKEY>
RJSWEHLKQSQEHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl thiocyanate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N

>  <INCHI_STRING>
InChI=1S/C9H4F13NS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F13NS

>  <AVERAGE_MASS>
405.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.985686426

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylamine
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -1.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.5512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.9772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -2.6363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -3.8693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -3.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5899   -1.9347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -4.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639   -3.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -2.6044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -5.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5246   -4.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852   -3.8375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459   -4.5072   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylamine

>  <INPUT>
DTXSID40439436

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40439436

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylamine

>  <CASRN>
30556-86-6

>  <INCHIKEY>
LTTQRUMYWWXCQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-amine

>  <SMILES>
NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F13N/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2,22H2

>  <MOLECULAR_FORMULA>
C8H6F13N

>  <AVERAGE_MASS>
363.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.8925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.5840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -2.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.7400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -3.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -2.7782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.4315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828   -3.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -3.4818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216   -2.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -4.6828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797   -4.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8683   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882   -5.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4263   -4.8769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7729   -4.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1195   -4.7920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4662   -4.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5390   -2.4506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8128   -4.7071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1594   -3.9185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8856   -6.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate

>  <INPUT>
DTXSID00379980

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379980

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate

>  <CASRN>
242812-05-1

>  <INCHIKEY>
VEAHUEAEPJJBDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylpropanoate

>  <SMILES>
CC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H11F13O2

>  <AVERAGE_MASS>
434.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.055145713

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl acrylate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    1.3359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    2.1182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.6499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    2.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    3.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.9858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    4.0077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    3.3217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.6018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    4.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    4.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    5.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    6.1259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    4.6576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    6.6795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    7.4618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    5.9935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    8.0154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    8.7977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417    7.3294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    9.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   10.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    8.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   10.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   11.4695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942   10.0012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   12.0231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811   12.0954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3754   13.4313   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9159   13.5035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7102   12.3120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7102   14.8394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2507   14.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl acrylate

>  <INPUT>
DTXSID00880223

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880223

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl acrylate

>  <CASRN>
15577-26-1

>  <INCHIKEY>
QGIJZPXLSMRDCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C14H7F19O2/c1-2-5(34)35-4-3-6(15,16)8(18,19)10(22,23)12(26,27)11(24,25)9(20,21)7(17,13(28,29)30)14(31,32)33/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C14H7F19O2

>  <AVERAGE_MASS>
568.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.014264562

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl methacrylate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    2.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    2.7611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.5298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    3.7934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    3.5696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    4.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    3.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    5.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    5.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    2.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    4.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    5.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.1740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    3.9427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    6.5546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    5.9824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.7511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    7.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    6.7909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    5.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    8.1714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    7.5993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5147    6.3680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    8.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    8.4078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2684    7.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4997    8.5073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7310    7.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6564    6.3556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623    8.6068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8877   10.1988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1936    7.8978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl methacrylate

>  <INPUT>
DTXSID60164839

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60164839

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl methacrylate

>  <CASRN>
15166-00-4

>  <INCHIKEY>
KTPONRIHDUNNPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C15H9F19O2

>  <AVERAGE_MASS>
582.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.029914627

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecan-1-ol
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -1.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -4.2815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -5.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -5.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -7.2610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -7.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -7.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -8.7131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -8.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -8.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258  -10.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264  -10.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282  -10.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009  -11.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513  -11.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033  -11.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760  -13.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656  -13.7833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633  -13.7833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407  -15.2355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecan-1-ol

>  <INPUT>
DTXSID70895480

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895480

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecan-1-ol

>  <CASRN>
136022-91-8

>  <INCHIKEY>
VPNWMJAVJKPMOO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecan-1-ol

>  <SMILES>
CC(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H7F17O/c1-3(2-29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,2H2,1H3

>  <MOLECULAR_FORMULA>
C11H7F17O

>  <AVERAGE_MASS>
478.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.022543616

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -1.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -1.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -4.2694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -4.2694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -5.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -5.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -7.2406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -7.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -7.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -8.6887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -8.6138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -8.6138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243  -10.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238  -10.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222  -10.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992  -11.5849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489  -11.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971  -11.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741  -13.0331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598  -13.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618  -13.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347  -15.2052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455  -12.9457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid

>  <INPUT>
DTXSID20895637

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895637

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid

>  <CASRN>
136022-86-1

>  <INCHIKEY>
LYZCGZWGQVKVSU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid

>  <SMILES>
CC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H5F17O2/c1-2(3(29)30)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H,1H3,(H,29,30)

>  <MOLECULAR_FORMULA>
C11H5F17O2

>  <AVERAGE_MASS>
492.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yne
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.6606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.8967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.7033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.3213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.5573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -3.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -0.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -2.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.2893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -3.8893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -3.3139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080   -1.9500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1589   -4.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1834   -3.9745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9720   -2.6106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121   -5.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5474   -4.6352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359   -3.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8867   -5.8712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9113   -5.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998   -3.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2400   -6.5425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2752   -5.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6391   -6.6277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yne

>  <INPUT>
DTXSID80505826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80505826

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yne

>  <CASRN>
55009-88-6

>  <INCHIKEY>
MPHNQMXBZMOYGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yne

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

>  <INCHI_STRING>
InChI=1S/C10HF17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H

>  <MOLECULAR_FORMULA>
C10HF17

>  <AVERAGE_MASS>
444.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.980678803

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulphonyl chloride
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    0.0729   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.3371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.1459   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.6288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    4.0355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    4.0355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    5.5185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    5.5914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    5.5914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    7.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    7.1473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    7.1473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    8.6302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    8.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    8.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   10.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   10.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   10.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   11.7419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   11.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   11.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   13.2978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   13.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   13.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   14.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   16.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   14.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulphonyl chloride

>  <INPUT>
DTXSID2067329

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2067329

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulphonyl chloride

>  <CASRN>
27619-90-5

>  <INCHIKEY>
BXLIWKCKMHDVHE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C10H4ClF17O2S/c11-31(29,30)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4ClF17O2S

>  <AVERAGE_MASS>
546.62

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.934907

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoyl chloride
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.4038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    0.9217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.3114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    2.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    1.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    3.1137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    0.4982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    2.5408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    3.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875    1.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    3.3503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    4.7328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    2.1173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312    4.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091    5.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    2.9269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642    4.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741    3.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    6.3519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    5.7790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    4.5460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    7.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    6.5886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207    7.9711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5632    7.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526    5.3556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoyl chloride

>  <INPUT>
DTXSID30880534

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880534

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoyl chloride

>  <CASRN>
64018-23-1

>  <INCHIKEY>
FMAZHALGIPCISB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C10H2ClF17O/c11-2(29)1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1H2

>  <MOLECULAR_FORMULA>
C10H2ClF17O

>  <AVERAGE_MASS>
496.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.9522712

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-fluoroprop-2-enoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.7139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.1002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -2.1666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    1.7033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.6137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.1879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -0.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    0.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.6782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1531   -0.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6791    1.1021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651    2.4923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930   -0.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190    1.9162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049    3.3063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329    0.6763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1589    2.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    4.1204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    1.4904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3987    3.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    4.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251    2.3044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386    4.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525    3.1185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8245    5.7485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8785    5.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923    3.9325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0644    6.5626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1184    5.9865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3582    6.8005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8322    4.7466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    7.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-fluoroprop-2-enoate

>  <INPUT>
DTXSID00627413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00627413

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-fluoroprop-2-enoate

>  <CASRN>
96250-52-1

>  <INCHIKEY>
MYWZAYNXSFHVGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-fluoroprop-2-enoate

>  <SMILES>
FC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H6F18O2/c1-4(14)5(32)33-3-2-6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)31/h1-3H2

>  <MOLECULAR_FORMULA>
C13H6F18O2

>  <AVERAGE_MASS>
536.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
536.008036367

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    2.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -2.1195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.1195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    3.9101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -3.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -3.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    4.6897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -4.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    3.4838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    6.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    5.4815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -5.6520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    4.2755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    6.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    6.2732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3463    5.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    7.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    7.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984    5.8591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    8.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    7.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0505    6.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    9.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6108    8.6485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4026    7.4426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9043   10.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9629    9.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7547    8.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564   10.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3150   10.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6671   11.0238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1068    9.0261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6085   11.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate

>  <INPUT>
DTXSID90896095

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896095

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate

>  <CASRN>
113823-56-6

>  <INCHIKEY>
WGCSEECKLMOBLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate

>  <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3

>  <MOLECULAR_FORMULA>
C17H11F17O3S

>  <AVERAGE_MASS>
618.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
618.015744159

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl beta-D-glucopyranosiduronic acid
Actelion Java MolfileCreator 1.0

 40 40  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -1.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -2.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -4.3889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -4.3132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -4.3132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -5.8519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -5.7762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -5.7762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -7.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -7.2391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -7.2391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -8.7778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -8.7021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -8.7021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297  -10.2407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440  -10.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333  -10.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054  -11.7037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197  -11.6280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576  -11.6280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810  -13.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675  -13.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919  -15.3485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404  -16.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890  -15.2476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648  -17.5303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375  -15.9665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648  -18.2492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133  -18.2492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861  -15.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619  -17.4294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376  -19.7122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347  -15.8782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104  -13.5450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104  -18.1483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  1  6  0  0  0
 32 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  1  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl beta-D-glucopyranosiduronic acid

>  <INPUT>
DTXSID50858139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50858139

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl beta-D-glucopyranosiduronic acid

>  <CASRN>
864551-34-8

>  <INCHIKEY>
UZMXIMHOMUBIEV-UQGZVRACSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl beta-D-glucopyranosiduronic acid

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]([C@H]1O)C(O)=O

>  <INCHI_STRING>
InChI=1S/C16H13F17O7/c17-9(18,1-2-39-8-5(36)3(34)4(35)6(40-8)7(37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6,8,34-36H,1-2H2,(H,37,38)/t3-,4-,5+,6-,8+/m0/s1

>  <MOLECULAR_FORMULA>
C16H13F17O7

>  <AVERAGE_MASS>
640.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
640.03898153

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pentadecafluorooctanoate
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.6178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    3.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    3.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    4.6360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    4.7085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    4.7085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    6.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    6.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    7.7267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    7.7992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    7.7992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    9.2721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    9.3445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    9.3445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   10.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   10.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   10.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   12.3627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   13.1475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   13.1475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   14.6928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   15.4776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   17.0229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   17.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   17.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   18.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   18.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   18.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   20.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   20.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   20.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   21.6589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   21.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   21.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   23.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   23.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   23.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   24.7496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   24.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   24.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   26.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   26.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   26.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   27.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   29.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   27.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   27.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pentadecafluorooctanoate

>  <INPUT>
DTXSID10895984

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895984

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pentadecafluorooctanoate

>  <CASRN>
886046-97-5

>  <INCHIKEY>
QYPSGGGCZLRESW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pentadecafluorooctanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H4F32O2/c19-4(20,6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(48,49)50)1-2-52-3(51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)47/h1-2H2

>  <MOLECULAR_FORMULA>
C18H4F32O2

>  <AVERAGE_MASS>
860.177

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
859.970030585

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pyridine-3-carboxylate
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -2.8452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.8452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -4.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -4.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -5.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -5.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -7.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -7.2263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -7.2263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -8.7622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -8.6867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -8.6867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288  -10.2226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402  -10.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316  -10.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043  -11.6830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157  -11.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561  -11.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798  -13.1433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665  -13.8609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910  -15.3213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373  -16.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837  -15.2206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618  -17.4993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644  -18.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082  -18.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888  -19.6773   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326  -19.6773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352  -20.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pyridine-3-carboxylate

>  <INPUT>
DTXSID10896133

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896133

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pyridine-3-carboxylate

>  <CASRN>
331716-84-8

>  <INCHIKEY>
VPYYGEWLNDRXQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl pyridine-3-carboxylate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C1=CC=CN=C1

>  <INCHI_STRING>
InChI=1S/C16H8F17NO2/c17-9(18,3-5-36-8(35)7-2-1-4-34-6-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-2,4,6H,3,5H2

>  <MOLECULAR_FORMULA>
C16H8F17NO2

>  <AVERAGE_MASS>
569.218

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
569.028357273

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl thiocyanate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.5937   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    0.9261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    2.3044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.7229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.4738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    2.5198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    3.8981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    1.2707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    3.3166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    2.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    4.6950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439    4.1135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470    5.4918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223    2.8644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930    4.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6606    3.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961    6.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    5.7072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    4.4581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452    7.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4912    6.5040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    7.8824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589    5.2549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7403    7.3009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl thiocyanate

>  <INPUT>
DTXSID80880241

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880241

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl thiocyanate

>  <CASRN>
26650-10-2

>  <INCHIKEY>
QLKXZNKNUBWTFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl thiocyanate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N

>  <INCHI_STRING>
InChI=1S/C11H4F17NS/c12-4(13,1-2-30-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F17NS

>  <AVERAGE_MASS>
505.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.979299078

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundec-1-ene
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.3391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.1233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    0.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.4625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    4.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    4.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    3.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    5.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    6.1408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    4.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    6.6957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    7.4799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    5.9960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    8.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    8.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    7.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893    9.3740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   10.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284    8.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735   10.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   11.4974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   10.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   12.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   12.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968   11.3526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   13.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   13.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundec-1-ene

>  <INPUT>
DTXSID40895311

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895311

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundec-1-ene

>  <CASRN>
57216-75-8

>  <INCHIKEY>
SWWADTZXHRGDPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C11H3F19/c1-2-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2H,1H2

>  <MOLECULAR_FORMULA>
C11H3F19

>  <AVERAGE_MASS>
496.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.993135194

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecane-1-sulphonyl chlorid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    0.0729   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.3362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.1458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.6277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    2.4172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    3.9720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    4.0449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    4.0449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    5.5269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    5.5997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    5.5997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    7.0817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    7.1545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    7.1545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    8.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    8.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    8.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   10.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   10.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   10.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   11.7461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   11.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   11.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   13.3009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   13.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   13.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   14.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   14.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   14.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   16.4105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   17.9653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   16.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   16.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecane-1-sulphonyl chlorid

>  <INPUT>
DTXSID2070342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070342

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecane-1-sulphonyl chlorid

>  <CASRN>
65702-24-1

>  <INCHIKEY>
UKNLPYXLGGKLMW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C11H4ClF19O2S/c12-34(32,33)2-1-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)31/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4ClF19O2S

>  <AVERAGE_MASS>
596.63

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.9317133

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulphonyl chloride
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4529   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.3777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.6176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -2.5425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.9954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.9393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -3.9202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -2.3922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -3.8451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -0.7891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279   -3.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279   -0.7139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -2.2419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808   -3.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808   -0.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   -2.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336   -3.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336   -0.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -2.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865   -3.5445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865   -0.4885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7145   -2.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393   -3.4693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393   -0.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1673   -1.9413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0922   -3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0922   -0.3382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6202   -1.8662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   -1.7910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450   -3.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450   -0.2630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulphonyl chloride

>  <INPUT>
DTXSID1067330

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1067330

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulphonyl chloride

>  <CASRN>
27619-91-6

>  <INCHIKEY>
WYMPCOCJUKZUBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C12H4ClF21O2S/c13-37(35,36)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2

>  <MOLECULAR_FORMULA>
C12H4ClF21O2S

>  <AVERAGE_MASS>
646.64

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
645.9285197

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanoyl chloride
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    0.8097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.4041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    0.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.2920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    1.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    3.1017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.4858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.5287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    1.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    3.9113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    3.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092    2.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    4.7210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6324    4.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    2.9148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    5.5307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8656    4.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    3.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0559    6.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    5.7674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2891    7.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    4.5342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320    6.5770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0544    5.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5651    7.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7555    8.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2752    6.1535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7983    8.1964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5208    6.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315    9.0061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    9.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanoyl chloride

>  <INPUT>
DTXSID60880542

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880542

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanoyl chloride

>  <CASRN>
64018-26-4

>  <INCHIKEY>
DYTUUAFTUFQJQV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C12H2ClF21O/c13-2(35)1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1H2

>  <MOLECULAR_FORMULA>
C12H2ClF21O

>  <AVERAGE_MASS>
596.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.9458838

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl phenylcarbamate
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -0.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.9439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.3386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.6073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -2.0137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -3.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -0.6053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -2.6772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -3.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -1.2687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -3.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -4.6210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188   -1.9439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124   -4.0157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -5.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876   -2.6073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -4.6792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198   -5.9480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563   -3.2708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1499   -5.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   -6.6231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -3.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -6.0178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573   -7.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938   -4.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -6.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   -7.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   -5.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562   -7.3564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863   -8.8230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1551   -9.4981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852  -10.9647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768  -11.6282   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3540  -11.6282   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2841  -13.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5529  -13.7699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8757  -13.7699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4830  -15.2365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8059  -15.2365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0746  -15.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl phenylcarbamate

>  <INPUT>
DTXSID80896185

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896185

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl phenylcarbamate

>  <CASRN>
305849-13-2

>  <INCHIKEY>
BVOVIJBDEFICAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl phenylcarbamate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C19H10F21NO2/c20-10(21,6-7-43-9(42)41-8-4-2-1-3-5-8)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1-5H,6-7H2,(H,41,42)

>  <MOLECULAR_FORMULA>
C19H10F21NO2

>  <AVERAGE_MASS>
683.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
683.037619989

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridec-1-ene
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.3397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    2.1242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    2.6794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    3.4640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    4.0192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    4.8037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    3.3312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    5.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    6.1434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    4.6709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    6.6986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    7.4831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    6.0106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    8.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    8.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    7.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    9.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   10.1625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    8.6780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   10.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   11.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159   10.0177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0607   12.0575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   12.8420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004   11.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   13.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   14.1817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   12.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297   14.7369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348   15.5214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9694   14.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4142   16.0766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9591   16.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridec-1-ene

>  <INPUT>
DTXSID40895376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895376

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridec-1-ene

>  <CASRN>
1270180-02-3

>  <INCHIKEY>
PKTJTELNIOJBQE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C13H3F23/c1-2-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h2H,1H2

>  <MOLECULAR_FORMULA>
C13H3F23

>  <AVERAGE_MASS>
596.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.986747846

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadec-1-ene
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.3400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    2.1246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    2.6799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    3.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    1.9918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    4.0199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    4.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    3.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    5.3599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    6.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    4.6718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    6.6998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    7.4845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    6.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    8.0398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    8.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    7.3517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    9.3797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   10.1644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    8.6917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   10.7197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   11.5044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6293   10.0195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   12.0597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   12.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4140   11.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8587   13.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   14.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   12.6995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   14.7396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4483   15.5243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9833   14.0515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4280   16.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   16.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7680   15.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2127   17.4195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176   18.2042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5527   16.7194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974   18.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5425   18.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadec-1-ene

>  <INPUT>
DTXSID80895451

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895451

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadec-1-ene

>  <CASRN>
1270180-04-5

>  <INCHIKEY>
NWVPZIXSRLLVAM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C15H3F27/c1-2-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h2H,1H2

>  <MOLECULAR_FORMULA>
C15H3F27

>  <AVERAGE_MASS>
696.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
695.980360498

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadec-1-ene
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.3405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.1254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.6521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    2.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    3.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    4.0214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    4.8063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.3330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    5.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    6.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    4.6614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    6.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    7.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    6.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    8.0427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    8.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    7.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    9.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   10.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    8.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2796   10.7236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   11.5086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200   10.0353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   12.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690   12.8490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4050   11.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8495   13.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   14.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899   12.7041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344   14.7450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389   15.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9749   14.0445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194   16.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   16.8704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7598   15.3971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2043   17.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   18.2108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5448   16.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9893   18.7663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7937   19.5513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3297   18.0659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7742   20.1068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3200   20.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadec-1-ene

>  <INPUT>
DTXSID40895472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895472

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadec-1-ene

>  <CASRN>
104564-28-5

>  <INCHIKEY>
TXLLWUJNKSALQH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C16H3F29/c1-2-3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h2H,1H2

>  <MOLECULAR_FORMULA>
C16H3F29

>  <AVERAGE_MASS>
746.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
745.977166824

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.6600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.7928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    3.1713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.2457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    4.7570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    6.3427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    5.6985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    4.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    4.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.8087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    3.3200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    4.9057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    3.3943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    4.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    1.9573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    3.4687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    5.0543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.0316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364    3.5430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    5.1287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    2.1060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    3.6173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    5.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    2.1803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104    3.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    5.2773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    2.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    3.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    5.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845    3.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5030    2.6139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    2.6882   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol

>  <INPUT>
DTXSID30896337

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896337

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol

>  <CASRN>
194427-39-9

>  <INCHIKEY>
XYNROSMUVBVKIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2

>  <MOLECULAR_FORMULA>
C13H5F23O

>  <AVERAGE_MASS>
614.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
613.99731253

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoro-2-methylnonan-2-ol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.6610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -1.8977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.5694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.0320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.9937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -3.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -0.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.8914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -3.3157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -4.5524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -3.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769   -2.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269   -5.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -4.6377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3415   -3.2730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -5.8744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172   -5.3094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2819   -5.9704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7062   -3.9447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2562   -6.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoro-2-methylnonan-2-ol

>  <INPUT>
DTXSID60524434

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60524434

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoro-2-methylnonan-2-ol

>  <CASRN>
92914-88-0

>  <INCHIKEY>
BZJOFKMJAVMVQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoro-2-methylnonan-2-ol

>  <SMILES>
CC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F15O/c1-3(2,26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-2H3

>  <MOLECULAR_FORMULA>
C10H7F15O

>  <AVERAGE_MASS>
428.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.02573729

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-one
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    2.9985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    2.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.8073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    3.2349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    4.6160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    2.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    4.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    5.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    4.8524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998    3.6206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    6.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223    5.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    4.4294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    7.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    6.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794    8.0624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0858    5.7482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-one

>  <INPUT>
DTXSID50504109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50504109

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-one

>  <CASRN>
754-85-8

>  <INCHIKEY>
LFMZSQGESVNRLL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-one

>  <SMILES>
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3

>  <MOLECULAR_FORMULA>
C9H3F15O

>  <AVERAGE_MASS>
412.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.994437162

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononanesulphonyl chloride
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.0730   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -1.3380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.1460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    1.6299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    2.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    3.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    4.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    4.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    5.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    5.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    5.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    7.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    7.1520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    7.1520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    8.6360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    8.7089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    8.7089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   10.1929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   10.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   10.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   11.7498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   11.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   11.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   13.3067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   14.8636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   13.3796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   13.3796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononanesulphonyl chloride

>  <INPUT>
DTXSID7067324

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7067324

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononanesulphonyl chloride

>  <CASRN>
27607-61-0

>  <INCHIKEY>
CBCLHIUXUOXITK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C9H4ClF15O2S/c10-28(26,27)2-1-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)25/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4ClF15O2S

>  <AVERAGE_MASS>
496.62

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.9381007

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -0.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -1.3946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -2.5952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -2.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -3.2864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.7398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -2.7771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -3.9777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727   -1.4310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -3.4683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393   -4.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -2.1222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -4.1596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -5.3602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8649   -2.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4227   -4.8630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -6.0635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2110   -3.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -5.5542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1149   -4.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4610   -5.4572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8071   -4.6689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8799   -3.1167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1532   -5.3602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4993   -4.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononyl prop-2-enoate

>  <INPUT>
DTXSID50880172

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880172

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononyl prop-2-enoate

>  <CASRN>
1799-55-9

>  <INCHIKEY>
PKPKRTXQJZSNCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C12H7F15O2

>  <AVERAGE_MASS>
468.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.02065191

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,7-Decafluorooctyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -1.4007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -1.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -1.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.7191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    0.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -2.7191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -1.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -2.6202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -1.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -2.6202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -1.1865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -2.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127   -2.1917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -3.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055   -3.2959   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -4.5812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -5.7677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -4.4824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,7-Decafluorooctyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID60881312

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881312

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,7-Decafluorooctyl 2-methylprop-2-enoate

>  <CASRN>
61915-92-2

>  <INCHIKEY>
ZLBLHEUUSFNQAN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7-Decafluorooctyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F10O2/c1-6(2)7(23)24-5-4-9(15,16)11(19,20)12(21,22)10(17,18)8(3,13)14/h1,4-5H2,2-3H3

>  <MOLECULAR_FORMULA>
C12H12F10O2

>  <AVERAGE_MASS>
378.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.067761256

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.3768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.1688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    0.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    2.7536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.5230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    3.7771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    4.8006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.3141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    4.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    5.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    2.3150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    4.3376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.1070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    5.7144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    5.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    3.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    6.5064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    5.9215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    4.6909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    7.2984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    6.7135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970    6.0068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    6.7988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol

>  <INPUT>
DTXSID50379910

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379910

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol

>  <CASRN>
20015-46-7

>  <INCHIKEY>
WVZPXINSJOBSTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F15O/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h25H,1-2H2

>  <MOLECULAR_FORMULA>
C9H5F15O

>  <AVERAGE_MASS>
414.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.010087226

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    2.2041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    2.7674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    3.8083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    3.5756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.8491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    3.3552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    5.0328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    5.1430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    4.3838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    3.1470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.7675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    5.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    3.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    6.5757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    6.0124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410    4.7756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    7.3961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    6.8206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    6.1226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0533    6.9308   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901    6.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    4.7879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    7.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7636    6.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate

>  <INPUT>
DTXSID50379899

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379899

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate

>  <CASRN>
50836-65-2

>  <INCHIKEY>
UZNPGWWLKHTVQQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)8(16,17)10(20,21)9(18,19)7(15,11(22,23)24)12(25,26)27/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C12H7F15O2

>  <AVERAGE_MASS>
468.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.02065191

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,5,6,6-Octafluoro-6-iodohex-1-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.7914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -0.4140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.5828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    2.9342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    3.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    4.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.7881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    4.8457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    5.6371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    4.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    6.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    6.2702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,5,6,6-Octafluoro-6-iodohex-1-ene

>  <INPUT>
DTXSID60896608

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896608

>  <PREFERRED_NAME>
3,3,4,4,5,5,6,6-Octafluoro-6-iodohex-1-ene

>  <CASRN>
203929-12-8

>  <INCHIKEY>
QZXYRRIBHBIXQN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6-Octafluoro-6-iodohex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6H3F8I/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F8I

>  <AVERAGE_MASS>
353.982

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.91517

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hex-1-ene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.7968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.8303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.4358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.2615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    3.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    1.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    4.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    4.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.9757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    3.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    0.2615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.7556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.3113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    1.8303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    0.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hex-1-ene

>  <INPUT>
DTXSID10711635

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10711635

>  <PREFERRED_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hex-1-ene

>  <CASRN>
139060-76-7

>  <INCHIKEY>
XPEYWJSDSRRHBK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7H3F11/c1-2-3(8,9)5(11,12)4(10,6(13,14)15)7(16,17)18/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F11

>  <AVERAGE_MASS>
296.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.00590989

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.3739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.7477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    1.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.7690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    3.5380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    4.7903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    3.3070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    4.9848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    5.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    2.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    4.3282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.1003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    5.7021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942    5.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    4.4134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.2036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol

>  <INPUT>
DTXSID30379897

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379897

>  <PREFERRED_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol

>  <CASRN>
89076-11-9

>  <INCHIKEY>
CEUQRWZHUUPZGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F11O/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2

>  <MOLECULAR_FORMULA>
C7H5F11O

>  <AVERAGE_MASS>
314.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,4-Tetrafluoro-4-(heptafluoropropoxy)but-1-ene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    1.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.6831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    1.7552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.1782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553    0.2885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9247    1.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    2.4044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    0.9257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062    2.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    3.7389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0406    2.2722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876    4.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0264    4.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,4-Tetrafluoro-4-(heptafluoropropoxy)but-1-ene

>  <INPUT>
DTXSID30896493

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896493

>  <PREFERRED_NAME>
3,3,4,4-Tetrafluoro-4-(heptafluoropropoxy)but-1-ene

>  <CASRN>
1152098-94-6

>  <INCHIKEY>
PBLGNKKXAAPOHI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4-Tetrafluoro-4-(heptafluoropropoxy)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7H3F11O/c1-2-3(8,9)6(15,16)19-7(17,18)4(10,11)5(12,13)14/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F11O

>  <AVERAGE_MASS>
312.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4,5,5,6,6,7,7,7-Decafluoroheptan-2-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.2430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.4143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.4860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -3.2143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.6574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -3.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.4573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -2.9004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -4.9721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -4.8967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -6.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -5.3990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -6.9308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -7.4581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -7.3828   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -8.7011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
3,3,4,5,5,6,6,7,7,7-Decafluoroheptan-2-ol

>  <INPUT>
DTXSID00895256

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895256

>  <PREFERRED_NAME>
3,3,4,5,5,6,6,7,7,7-Decafluoroheptan-2-ol

>  <CASRN>
7618-17-9

>  <INCHIKEY>
UBEKWJSJCWEAHM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,5,5,6,6,7,7,7-Decafluoroheptan-2-ol

>  <SMILES>
CC(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H6F10O/c1-2(18)4(9,10)3(8)5(11,12)6(13,14)7(15,16)17/h2-3,18H,1H3

>  <MOLECULAR_FORMULA>
C7H6F10O

>  <AVERAGE_MASS>
296.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.025896443

>  <MOL_FILE>
MOL_FILE

$$$$
3,3,4-Trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0~2,5~]non-7-ene
Actelion Java MolfileCreator 1.0

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -1.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.8846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -0.1469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -2.8147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.3741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.1014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    1.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.4755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    2.7413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -3.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -4.5769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.5140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -4.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -4.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -5.6783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -6.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -5.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -5.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5  8  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Molecule Name>
3,3,4-Trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0~2,5~]non-7-ene

>  <INPUT>
DTXSID00610941

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00610941

>  <PREFERRED_NAME>
3,3,4-Trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0~2,5~]non-7-ene

>  <CASRN>
262617-19-6

>  <INCHIKEY>
NGEYGRCDNBGSKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4-Trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0~2,5~]non-7-ene

>  <SMILES>
[H]C12CC([H])(C=C1)C1C2C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2

>  <MOLECULAR_FORMULA>
C12H8F10O

>  <AVERAGE_MASS>
358.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.041546508

>  <MOL_FILE>
MOL_FILE

$$$$
3,3-Bis(trifluoromethyl)perfluoropentane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    3.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    2.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    2.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    4.6641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    4.7369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    4.7369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    6.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    4.8098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    6.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    3.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    4.8098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    6.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    3.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    7.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    7.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    7.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    9.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    7.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
3,3-Bis(trifluoromethyl)perfluoropentane

>  <INPUT>
DTXSID00893252

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00893252

>  <PREFERRED_NAME>
3,3-Bis(trifluoromethyl)perfluoropentane

>  <CASRN>
36591-89-6

>  <INCHIKEY>
GQEFKWJVEUMAIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,4,5,5,5-Decafluoro-3,3-bis(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C7F16/c8-2(9,6(18,19)20)1(4(12,13)14,5(15,16)17)3(10,11)7(21,22)23

>  <MOLECULAR_FORMULA>
C7F16

>  <AVERAGE_MASS>
388.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    0.2180   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    1.5624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -1.9621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -1.9621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    2.3497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    0.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    2.9068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -3.3671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    2.2164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    3.6941   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    4.2512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -4.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -4.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    5.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8000    5.5956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    5.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3571    3.5608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2792   -4.7599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -5.2565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -2.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    5.3171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493    5.3171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    6.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    6.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220    6.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    8.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    9.8953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    8.4177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    8.4177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID80896529

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896529

>  <PREFERRED_NAME>
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
107368-63-8

>  <INCHIKEY>
JXPUKRLBUAVXEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CC(OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C

>  <INCHI_STRING>
InChI=1/C15H13F17O4/c1-5(7(2,3)4)34-6(33)8(16,11(20,21)22)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h5H,1-4H3

>  <MOLECULAR_FORMULA>
C15H13F17O4

>  <AVERAGE_MASS>
580.238

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
580.05423767

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-Tetrafluoro-1-phenyl-3-(trifluoromethyl)butan-1-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -1.3450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    0.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    3.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    2.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.7851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.9808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -1.1860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -3.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -4.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912   -4.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -5.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -5.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -6.2357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-Tetrafluoro-1-phenyl-3-(trifluoromethyl)butan-1-one

>  <INPUT>
DTXSID00896344

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896344

>  <PREFERRED_NAME>
3,4,4,4-Tetrafluoro-1-phenyl-3-(trifluoromethyl)butan-1-one

>  <CASRN>
82959-21-5

>  <INCHIKEY>
BEVYZLZJBYNEOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-1-phenyl-3-(trifluoromethyl)butan-1-one

>  <SMILES>
FC(F)(F)C(F)(CC(=O)C1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O/c12-9(10(13,14)15,11(16,17)18)6-8(19)7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C11H7F7O

>  <AVERAGE_MASS>
288.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-Tetrafluoro-3-(heptafluoropropoxy)but-1-ene
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    0.7809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.1317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.4432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    1.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.3377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    2.3427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    2.9126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    1.6884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.2633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    3.0392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    0.4643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7538    1.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347    2.3849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.1900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1046    0.3799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4553   -0.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8855    1.7307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503   -0.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-Tetrafluoro-3-(heptafluoropropoxy)but-1-ene

>  <INPUT>
DTXSID20721508

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20721508

>  <PREFERRED_NAME>
3,4,4,4-Tetrafluoro-3-(heptafluoropropoxy)but-1-ene

>  <CASRN>
131628-34-7

>  <INCHIKEY>
BARAZKHHMOWWQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(heptafluoropropoxy)but-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7H3F11O/c1-2-3(8,5(11,12)13)19-7(17,18)4(9,10)6(14,15)16/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F11O

>  <AVERAGE_MASS>
312.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)-1-butene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    0.1495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.6695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    2.4669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    3.8499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    3.2767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    3.9246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    4.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    4.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    2.0433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)-1-butene

>  <INPUT>
DTXSID20380250

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20380250

>  <PREFERRED_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)-1-butene

>  <CASRN>
226575-14-0

>  <INCHIKEY>
WBIQBVWPTRRHCM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)but-1-ene

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

>  <INCHI_STRING>
InChI=1/C5H3F7O/c1-2-3(6,4(7,8)9)13-5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanal
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    3.1608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    4.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    3.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    6.1769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    4.7050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    4.7050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    1.9665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    2.0388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanal

>  <INPUT>
DTXSID60896300

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896300

>  <PREFERRED_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanal

>  <CASRN>
131118-41-7

>  <INCHIKEY>
FRWNFXLINJSLBN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanal

>  <SMILES>
FC(F)(F)C(F)(CC=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanoic acid
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.6143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.2168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.6866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.2529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.2286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    2.6022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    1.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.9516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -3.3491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -1.1686   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanoic acid

>  <INPUT>
DTXSID80896307

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896307

>  <PREFERRED_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanoic acid

>  <CASRN>
773869-22-0

>  <INCHIKEY>
XOCKVJATRHEEPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanoic acid

>  <SMILES>
OC(=O)CC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O2/c6-3(1-2(13)14,4(7,8)9)5(10,11)12/h1H2,(H,13,14)

>  <MOLECULAR_FORMULA>
C5H3F7O2

>  <AVERAGE_MASS>
228.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.6577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.7002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.8883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.5461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    0.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.9838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.6259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -3.2144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne

>  <INPUT>
DTXSID60382172

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60382172

>  <PREFERRED_NAME>
3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne

>  <CASRN>
24690-53-7

>  <INCHIKEY>
XVWWKXCMZXAERD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)but-1-yne

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

>  <INCHI_STRING>
InChI=1S/C5HF7/c1-2-3(6,4(7,8)9)5(10,11)12/h1H

>  <MOLECULAR_FORMULA>
C5HF7

>  <AVERAGE_MASS>
194.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
193.996647173

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenal
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.4203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    2.6950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    0.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    2.0031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    3.4841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    4.0425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    0.2914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    3.3506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    4.8316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    5.3900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    4.6859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.1791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    6.7375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    6.0334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    7.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    8.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    9.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    7.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    8.8863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenal

>  <INPUT>
DTXSID40895533

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895533

>  <PREFERRED_NAME>
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenal

>  <CASRN>
69534-12-9

>  <INCHIKEY>
IRFCYNBOXLFPAS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enal

>  <SMILES>
FC(=CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F12O

>  <AVERAGE_MASS>
342.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.99140264

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4-Trifluoro-3-(heptafluoropropyl)-1,2lambda~6~-oxathietane-2,2-dione
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -0.9601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.9601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.1023   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    1.1023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    0.3911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    1.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    3.3069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    3.3069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    3.4373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    0.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    2.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    4.0655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    1.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    3.5558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    4.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    4.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    2.3705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4-Trifluoro-3-(heptafluoropropyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <INPUT>
DTXSID00896102

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896102

>  <PREFERRED_NAME>
3,4,4-Trifluoro-3-(heptafluoropropyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <CASRN>
156465-44-0

>  <INCHIKEY>
ZIIYMRHOENVDHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4-Trifluoro-3-(heptafluoropropyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OS1(=O)=O

>  <INCHI_STRING>
InChI=1/C5F10O3S/c6-1(7,2(8,9)4(11,12)13)3(10)5(14,15)18-19(3,16)17

>  <MOLECULAR_FORMULA>
C5F10O3S

>  <AVERAGE_MASS>
330.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.940846664

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,4-Trifluoro-3-(nonafluorobutyl)-1,2lambda~6~-oxathietane-2,2-dione
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.9599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.9599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1021   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.1021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.2042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.3911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.9198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    3.3064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.3064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    3.4367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.7347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567    2.7375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    4.0648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    1.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    3.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    4.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017    2.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113    4.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386    5.1907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    5.7002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    3.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,4-Trifluoro-3-(nonafluorobutyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <INPUT>
DTXSID70896139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896139

>  <PREFERRED_NAME>
3,4,4-Trifluoro-3-(nonafluorobutyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <CASRN>
85211-95-6

>  <INCHIKEY>
SIWFNBUDPFBKPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4-Trifluoro-3-(nonafluorobutyl)-1,2lambda~6~-oxathietane-2,2-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OS1(=O)=O

>  <INCHI_STRING>
InChI=1/C6F12O3S/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13)6(17,18)21-22(4,19)20

>  <MOLECULAR_FORMULA>
C6F12O3S

>  <AVERAGE_MASS>
380.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.93765299

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluoro-3-decen-2-one
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.4343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -2.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -3.5289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -3.5289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -2.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.3984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.9790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -1.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    0.4553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.8327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -0.7855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    2.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    0.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    3.5289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.9939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    3.8362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    1.7531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    4.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluoro-3-decen-2-one

>  <INPUT>
DTXSID20758051

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20758051

>  <PREFERRED_NAME>
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluoro-3-decen-2-one

>  <CASRN>
92604-91-6

>  <INCHIKEY>
GASXCMFGMORIFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodec-3-en-2-one

>  <SMILES>
CC(=O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F15O/c1-2(26)3(11)4(12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H3

>  <MOLECULAR_FORMULA>
C10H3F15O

>  <AVERAGE_MASS>
424.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
423.994437162

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,5,6,7-Pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1(3H)-one
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -2.1302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -2.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -2.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.6244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -4.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.0323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438   -2.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    1.4201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008   -1.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -3.1341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027   -3.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -1.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -4.3461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3616   -3.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -5.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -3.5503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516   -5.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7206   -4.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1574   -2.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942   -5.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,5,6,7-Pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1(3H)-one

>  <INPUT>
DTXSID40896444

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896444

>  <PREFERRED_NAME>
3,4,5,6,7-Pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1(3H)-one

>  <CASRN>
1419865-31-8

>  <INCHIKEY>
CMFLJSVAFTYJOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,5,6,7-Pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1(3H)-one

>  <SMILES>
FC1=C2C(=O)OC(F)(C2=C(F)C(F)=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11F12O2/c12-3-1-2(4(13)6(15)5(3)14)8(16,25-7(1)24)9(17,10(18,19)20)11(21,22)23

>  <MOLECULAR_FORMULA>
C11F12O2

>  <AVERAGE_MASS>
392.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.970667196

>  <MOL_FILE>
MOL_FILE

$$$$
3,4,6-Trichloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate
Actelion Java MolfileCreator 1.0

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -2.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.3232   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -3.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -3.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -4.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -4.2392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.2450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -5.6605   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -5.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    1.0414   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.0414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -6.3589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -6.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    2.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    2.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    4.1780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    4.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    5.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    5.8198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    5.8198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    7.3145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    7.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    7.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    8.8828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    8.9563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455    8.9563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   10.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   10.5246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   10.5246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   12.0194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   12.0929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   12.0929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   13.5876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   15.1559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   13.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   13.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
3,4,6-Trichloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <INPUT>
DTXSID80896226

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896226

>  <PREFERRED_NAME>
3,4,6-Trichloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <CASRN>
38506-78-4

>  <INCHIKEY>
JDRLLIHRNJZEPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,6-Trichloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <SMILES>
CC(=O)OC1=C(Cl)C=C(Cl)C(Cl)=C1CC(Cl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H9Cl4F17O2/c1-5(41)42-11-7(10(23)8(21)3-9(11)22)2-6(20)4-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3,6H,2,4H2,1H3

>  <MOLECULAR_FORMULA>
C19H9Cl4F17O2

>  <AVERAGE_MASS>
734.05

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
731.9085191

>  <MOL_FILE>
MOL_FILE

$$$$
3,4-Bis((perfluoro-1-oxooctyl)amino)benzenesulfonyl chloride
Actelion Java MolfileCreator 1.0

 60 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.7723   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.4223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.1117   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    1.5566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    0.8688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    3.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    1.6411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    5.4301   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    3.1977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    6.2023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7695    3.9700   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    5.5145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    7.7469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    3.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    7.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    7.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    9.2914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1813    1.8824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4483    4.0665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    9.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    9.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   10.8360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2326    2.8719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    5.4059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7877    4.8388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   10.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   10.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   12.3805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5721    3.6442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0999    6.1782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1271    5.6231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   12.4529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   12.4529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   13.9251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8994    4.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4273    6.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4665    6.3954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   13.9975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   13.9975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   15.4696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2509    5.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7667    7.7348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8060    7.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   15.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   15.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   17.0142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5903    5.9851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1181    8.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1454    7.9520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   18.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   17.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   17.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9297    6.7574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4576    9.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4848    8.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8242    9.5207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2691    7.5417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7970   10.0758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
3,4-Bis((perfluoro-1-oxooctyl)amino)benzenesulfonyl chloride

>  <INPUT>
DTXSID20178912

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20178912

>  <PREFERRED_NAME>
3,4-Bis((perfluoro-1-oxooctyl)amino)benzenesulfonyl chloride

>  <CASRN>
24216-05-5

>  <INCHIKEY>
PEVCFUGKAIGEMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4-Bis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]benzene-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C(C=C1)S(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C22H5ClF30N2O4S/c23-60(58,59)4-1-2-5(54-7(56)9(24,25)11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)50)6(3-4)55-8(57)10(26,27)12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(51,52)53/h1-3H,(H,54,56)(H,55,57)

>  <MOLECULAR_FORMULA>
C22H5ClF30N2O4S

>  <AVERAGE_MASS>
998.75

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
997.9179504

>  <MOL_FILE>
MOL_FILE

$$$$
3,4-Dihydro-3-[(3-pyridinylmethyl)amino]-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2(1H)-quinazolinone
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    0.8057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    1.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.5990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    0.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    2.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    2.9130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    1.6982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    3.9914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    4.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.2312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    4.3509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    2.5163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    4.7971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    4.0410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.8345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819    4.8467   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3339    2.6403   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4083    4.1649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6602    1.9585   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7346    4.9706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7346    0.5826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0609   -0.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1353   -1.4751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3873    0.7065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4616   -2.1568   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7136    0.0248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7880   -1.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3,4-Dihydro-3-[(3-pyridinylmethyl)amino]-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2(1H)-quinazolinone

>  <INPUT>
DTXSID60630645

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60630645

>  <PREFERRED_NAME>
3,4-Dihydro-3-[(3-pyridinylmethyl)amino]-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2(1H)-quinazolinone

>  <CASRN>
337457-78-0

>  <INCHIKEY>
HCTLNRAMSIZVOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-{[(pyridin-3-yl)methyl]amino}-3,4-dihydroquinazolin-2(1H)-one

>  <SMILES>
FC(F)(F)C(F)(C1=CC2=C(NC(=O)N(C2)NCC2=CN=CC=C2)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H13F7N4O/c18-15(16(19,20)21,17(22,23)24)12-3-4-13-11(6-12)9-28(14(29)27-13)26-8-10-2-1-5-25-7-10/h1-7,26H,8-9H2,(H,27,29)

>  <MOLECULAR_FORMULA>
C17H13F7N4O

>  <AVERAGE_MASS>
422.307

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.097758196

>  <MOL_FILE>
MOL_FILE

$$$$
3,5,6-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2-amine
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    2.3430   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    3.8969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    1.6389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    3.8969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    4.6860   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    4.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    4.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    6.2399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    3.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    5.4751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    6.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    6.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    4.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    6.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    7.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    7.4539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    5.3294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
3,5,6-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2-amine

>  <INPUT>
DTXSID30896392

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896392

>  <PREFERRED_NAME>
3,5,6-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2-amine

>  <CASRN>
55181-17-4

>  <INCHIKEY>
BSFZRIIYIJMZCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,5,6-Trifluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2-amine

>  <SMILES>
NC1=NC(F)=C(F)C(=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F10N2/c9-2-1(3(10)5(19)20-4(2)11)6(12,7(13,14)15)8(16,17)18/h(H2,19,20)

>  <MOLECULAR_FORMULA>
C8H2F10N2

>  <AVERAGE_MASS>
316.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.005829702

>  <MOL_FILE>
MOL_FILE

$$$$
3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole
Actelion Java MolfileCreator 1.0

 58 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -0.7850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    1.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    1.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.6898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    2.5571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    3.0923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    2.1646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    4.0319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    4.5671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    3.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    5.5066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    5.8991   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    6.6722   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    6.5889   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    8.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    8.0162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    8.9914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    8.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    8.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    7.5999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   10.3116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    9.5742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    9.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    7.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    8.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    8.2897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   11.0014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   10.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   10.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    7.4215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    9.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756    8.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   11.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8130   10.9538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   10.7160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    7.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    9.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5028    9.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2659   12.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2402   11.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   11.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    8.2065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    9.9786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9300   10.3592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6931   13.0709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6674   12.3335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   11.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    8.5989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   10.3711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3573   11.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1203   13.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0946   13.0233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   11.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    8.9914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   10.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole

>  <INPUT>
DTXSID20893370

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20893370

>  <PREFERRED_NAME>
3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole

>  <CASRN>
231630-88-9

>  <INCHIKEY>
RZZCMOKELUIWLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[3,5-Bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1N=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20HF35N2O/c21-5(22,8(27,28)11(33,34)13(37,38)16(43,44)19(50,51)52)2-1-3(57(56-2)4(58)7(25,26)10(31,32)15(41,42)18(47,48)49)6(23,24)9(29,30)12(35,36)14(39,40)17(45,46)20(53,54)55/h1H

>  <MOLECULAR_FORMULA>
C20HF35N2O

>  <AVERAGE_MASS>
950.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
949.952998365

>  <MOL_FILE>
MOL_FILE

$$$$
3,7-Bis(2-hydroxyethyl)-5-(((perfluorononyl)ethyl)oxy)-4,6-dioxa-3,7-diaza-5-phosphanonane-1,9-diol 5-oxide
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.2064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.3526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.6946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.7920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.7051   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    0.0975   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.0975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    4.0577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    2.7783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    1.6572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    0.8895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    5.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    4.1308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.1950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    2.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    0.1950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    6.7629   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    4.2039   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -0.4996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    4.0090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -1.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    1.5475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.4996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -1.7060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5549    0.8530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -1.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4087   -2.4005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953    0.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4680   -1.8887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2601   -0.5362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7735   -3.0951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206   -2.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6126   -1.2307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1138   -3.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1732   -3.2900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9652   -1.9375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4664   -4.4964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5257   -3.9846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3178   -2.6320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8312   -5.1910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8783   -4.6792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6704   -3.3266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1838   -5.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2309   -5.3737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5835   -6.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0229   -4.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5363   -6.5801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
3,7-Bis(2-hydroxyethyl)-5-(((perfluorononyl)ethyl)oxy)-4,6-dioxa-3,7-diaza-5-phosphanonane-1,9-diol 5-oxide

>  <INPUT>
DTXSID20144319

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20144319

>  <PREFERRED_NAME>
3,7-Bis(2-hydroxyethyl)-5-(((perfluorononyl)ethyl)oxy)-4,6-dioxa-3,7-diaza-5-phosphanonane-1,9-diol 5-oxide

>  <CASRN>
101896-21-3

>  <INCHIKEY>
UQHBROJZQLWASU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
OCCN(CCO)OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON(CCO)CCO

>  <INCHI_STRING>
InChI=1S/C19H24F19N2O8P/c20-11(21,1-10-46-49(45,47-39(2-6-41)3-7-42)48-40(4-8-43)5-9-44)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41-44H,1-10H2

>  <MOLECULAR_FORMULA>
C19H24F19N2O8P

>  <AVERAGE_MASS>
800.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
800.096687836

>  <MOL_FILE>
MOL_FILE

$$$$
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.1478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.2811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.2217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -1.9833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    0.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    1.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -1.2072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -3.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -3.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -4.1144   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -4.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <INPUT>
DTXSID40896323

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896323

>  <PREFERRED_NAME>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <CASRN>
2396-16-9

>  <INCHIKEY>
UWHVLQHZORUMIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <SMILES>
NC1=CC=CC(=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-2-1-3-6(17)4-5/h1-4H,17H2

>  <MOLECULAR_FORMULA>
C9H6F7N

>  <AVERAGE_MASS>
261.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    0.1471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.7159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -1.2746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    0.2206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -1.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -1.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    0.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -1.2011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -3.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -3.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055   -4.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -4.0936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -5.5153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3660   -3.2969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID60896340

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896340

>  <PREFERRED_NAME>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
2396-20-5

>  <INCHIKEY>
NYZRLIGFNVBZPE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
OC(=O)C1=CC(=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-2-5(4-6)7(18)19/h1-4H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H5F7O2

>  <AVERAGE_MASS>
290.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)propan-1-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.2489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    1.3781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -0.6675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.7967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.7106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.9164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.3350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.0431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -2.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -2.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    0.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -0.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -3.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -2.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.2584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -3.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -3.9296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)propan-1-ol

>  <INPUT>
DTXSID70824497

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70824497

>  <PREFERRED_NAME>
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)propan-1-ol

>  <CASRN>
762241-70-3

>  <INCHIKEY>
JKKPDZOHRMMNDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)propan-1-ol

>  <SMILES>
OCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9O3S/c8-4(9,6(12,13)14)5(10,11)7(15,16)20(18,19)3-1-2-17/h17H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F9O3S

>  <AVERAGE_MASS>
342.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
3-(1,1,2,2-Tetrafluoroethoxy)propene
Actelion Java MolfileCreator 1.0

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.2166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -2.4331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -1.9293   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -0.4055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -1.1305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -1.1060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.1674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.8433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.0322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Molecule Name>
3-(1,1,2,2-Tetrafluoroethoxy)propene

>  <INPUT>
DTXSID90162186

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90162186

>  <PREFERRED_NAME>
3-(1,1,2,2-Tetrafluoroethoxy)propene

>  <CASRN>
1428-33-7

>  <INCHIKEY>
DTDFWYZVBJYVPL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(1,1,2,2-Tetrafluoroethoxy)prop-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5H6F4O/c1-2-3-10-5(8,9)4(6)7/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C5H6F4O

>  <AVERAGE_MASS>
158.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
158.035477465

>  <MOL_FILE>
MOL_FILE

$$$$
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)benzene-1,2-diol
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    0.7785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.1078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.4072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.5569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    2.8863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    0.3713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    2.3354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    3.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    1.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    3.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    4.4432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    1.9282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    3.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763    3.1977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    3.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6350    3.2815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9644    4.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2938    3.3654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6232    4.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9526    3.4492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2820    4.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6113    3.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9407    4.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2701    3.6169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5995    4.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3420    2.2276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6713    5.9283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9289    3.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6713    1.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2582    4.4792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0007    2.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)benzene-1,2-diol

>  <INPUT>
DTXSID60895974

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895974

>  <PREFERRED_NAME>
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)benzene-1,2-diol

>  <CASRN>
131545-71-6

>  <INCHIKEY>
VOSLQIFOYWLTEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)benzene-1,2-diol

>  <SMILES>
OC1=CC=CC(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1O

>  <INCHI_STRING>
InChI=1S/C21H27F9O2/c22-18(23,19(24,25)20(26,27)21(28,29)30)14-9-7-5-3-1-2-4-6-8-11-15-12-10-13-16(31)17(15)32/h10,12-13,31-32H,1-9,11,14H2

>  <MOLECULAR_FORMULA>
C21H27F9O2

>  <AVERAGE_MASS>
482.431

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
482.186733576

>  <MOL_FILE>
MOL_FILE

$$$$
3-(2,2,3,3,4,4,4-Heptafluorobutoxy)propane-1,2-diol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.8896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.6379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.3961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.5876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.0602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -2.0821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -3.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -2.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -1.9979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -2.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515   -1.9136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -0.3731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6874   -2.6117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0234   -1.8294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(2,2,3,3,4,4,4-Heptafluorobutoxy)propane-1,2-diol

>  <INPUT>
DTXSID10895368

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895368

>  <PREFERRED_NAME>
3-(2,2,3,3,4,4,4-Heptafluorobutoxy)propane-1,2-diol

>  <CASRN>
25385-72-2

>  <INCHIKEY>
PYNBSVWCXUUDTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(2,2,3,3,4,4,4-Heptafluorobutoxy)propane-1,2-diol

>  <SMILES>
OCC(O)COCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2

>  <MOLECULAR_FORMULA>
C7H9F7O3

>  <AVERAGE_MASS>
274.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
3-(2,2,3,3,4,4,4-Heptafluorobutylidene)dihydro-2(3H)-furanone
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.6687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -1.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -2.5692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.6335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -3.2378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902   -2.6747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -4.1059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511   -4.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -4.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3527   -4.3992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -6.2880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -6.2880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(2,2,3,3,4,4,4-Heptafluorobutylidene)dihydro-2(3H)-furanone

>  <INPUT>
DTXSID70754563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70754563

>  <PREFERRED_NAME>
3-(2,2,3,3,4,4,4-Heptafluorobutylidene)dihydro-2(3H)-furanone

>  <CASRN>
89608-45-7

>  <INCHIKEY>
ZJUOJFUEUWDGJY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(2,2,3,3,4,4,4-Heptafluorobutylidene)oxolan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C=C1CCOC1=O

>  <INCHI_STRING>
InChI=1S/C8H5F7O2/c9-6(10,7(11,12)8(13,14)15)3-4-1-2-17-5(4)16/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F7O2

>  <AVERAGE_MASS>
266.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
266.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.6629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -0.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    3.2146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    4.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    5.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    2.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    4.8407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    6.2291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    3.6024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048    5.6538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    7.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    4.4154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431    6.4668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    7.8552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561    5.2285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    7.2798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8684    8.6683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    6.0415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    8.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067    9.4813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453    6.8546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1581    8.9059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451   10.2944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    7.6676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964    9.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6347   10.5195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5834   11.1074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219    8.4806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane

>  <INPUT>
DTXSID20379422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379422

>  <PREFERRED_NAME>
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane

>  <CASRN>
131771-31-8

>  <INCHIKEY>
QBAODHXWEYFWJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-4-(iodomethyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI

>  <INCHI_STRING>
InChI=1S/C14H10F17IO/c15-7(16,1-5-3-33-4-6(5)2-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,1-4H2

>  <MOLECULAR_FORMULA>
C14H10F17IO

>  <AVERAGE_MASS>
644.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
643.95049

>  <MOL_FILE>
MOL_FILE

$$$$
3-(2-Chloro-4-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.7823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    2.3468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    0.8556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    3.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -2.0535   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -2.0535   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    2.4202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -3.4714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -4.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -4.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -3.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -5.5982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -5.5982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -6.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -6.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937   -5.5126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -7.7250   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -8.4217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404   -9.8396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2238   -7.6272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972  -10.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303  -10.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5806   -8.3239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -6.0626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6539   -9.7418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107  -10.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3675  -11.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3018  -11.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8052   -9.0817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050  -12.8587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917  -10.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6585  -12.3575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5997   -7.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5951   -8.2872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1620   -9.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(2-Chloro-4-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID00896460

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896460

>  <PREFERRED_NAME>
3-(2-Chloro-4-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-15-1

>  <INCHIKEY>
HBHOXSNCXYUTMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(2-Chloro-4-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=C(F)C=C2Cl)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16ClF9N2O2/c1-11-8-13(23(29,24(30,31)32)25(33,34)35)9-12(2)20(11)37-22(39)16-4-3-5-18(19(16)28)36-21(38)15-7-6-14(27)10-17(15)26/h3-10H,1-2H3,(H,36,38)(H,37,39)

>  <MOLECULAR_FORMULA>
C25H16ClF9N2O2

>  <AVERAGE_MASS>
582.85

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.0756589

>  <MOL_FILE>
MOL_FILE

$$$$
3-(4-Chloro-2-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -3.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -4.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.3190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -5.7587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -6.4786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -6.4786   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -7.9182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -8.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -8.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -7.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702  -10.0778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361  -10.0778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478  -10.7976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585  -10.7976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -9.9909   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223  -12.2373   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999  -12.9571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744  -14.3968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775  -12.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520  -15.1042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457  -15.1042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2552  -12.8702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520  -10.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296  -14.2975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7073  -15.0049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0849  -15.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874  -16.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5140  -13.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800  -17.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587  -15.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3650  -16.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3207  -12.2497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853  -12.8206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8916  -14.3348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  6  8  1  0  0  0  0
 17 19  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(4-Chloro-2-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID60896461

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896461

>  <PREFERRED_NAME>
3-(4-Chloro-2-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-16-2

>  <INCHIKEY>
OFVAYTVRJIBOPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(4-Chloro-2-fluorobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=C(Cl)C=C2F)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16ClF9N2O2/c1-11-8-13(23(29,24(30,31)32)25(33,34)35)9-12(2)20(11)37-22(39)16-4-3-5-18(19(16)28)36-21(38)15-7-6-14(26)10-17(15)27/h3-10H,1-2H3,(H,36,38)(H,37,39)

>  <MOLECULAR_FORMULA>
C25H16ClF9N2O2

>  <AVERAGE_MASS>
582.85

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.0756589

>  <MOL_FILE>
MOL_FILE

$$$$
3-(4-Chloro-2-nitrobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -3.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -3.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -4.3254   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -4.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -3.5175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -5.7672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -5.7672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -6.4882   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -6.4882   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -7.9300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -8.6509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -8.6509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -7.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712  -10.0927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390  -10.0927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509  -10.8136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593  -10.8136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305  -10.0057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254  -12.2554   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051  -12.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797  -14.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848  -12.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593  -15.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492  -15.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644  -12.8893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593  -10.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390  -14.3187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187  -15.0272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0983  -15.7356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978  -16.2577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266  -13.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893  -17.4882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672  -15.4622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774  -16.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3345  -12.2678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961  -12.8396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9062  -14.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
  6  8  1  0  0  0  0
 19 21  1  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
>  <Molecule Name>
3-(4-Chloro-2-nitrobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID40896469

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896469

>  <PREFERRED_NAME>
3-(4-Chloro-2-nitrobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-18-4

>  <INCHIKEY>
WCNBXBMCGOSLAT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(4-Chloro-2-nitrobenzamido)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=C(Cl)C=C2[N+]([O-])=O)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H16ClF8N3O4/c1-11-8-13(23(28,24(29,30)31)25(32,33)34)9-12(2)20(11)36-22(39)16-4-3-5-17(19(16)27)35-21(38)15-7-6-14(26)10-18(15)37(40)41/h3-10H,1-2H3,(H,35,38)(H,36,39)

>  <MOLECULAR_FORMULA>
C25H16ClF8N3O4

>  <AVERAGE_MASS>
609.86

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
609.070159

>  <MOL_FILE>
MOL_FILE

$$$$
3-(6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecyl)benzene-1,2-diol
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.1173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.5639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    2.8993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    2.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    1.1549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414    3.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    4.4632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234    1.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    3.9098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    5.2452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.7188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    4.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264    6.0271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941    3.5008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3475    5.4738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6828    4.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0182    5.5580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3535    4.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6889    5.6422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0243    4.9444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3596    5.7264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0964    3.5489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4318    7.2663   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6950    5.0286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4318    2.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0303    5.8106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7671    3.6331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-(6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecyl)benzene-1,2-diol

>  <INPUT>
DTXSID70895980

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895980

>  <PREFERRED_NAME>
3-(6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecyl)benzene-1,2-diol

>  <CASRN>
131545-70-5

>  <INCHIKEY>
YSINYTWRJZQLMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecyl)benzene-1,2-diol

>  <SMILES>
OC1=CC=CC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1O

>  <INCHI_STRING>
InChI=1S/C17H15F13O2/c18-12(19,8-3-1-2-5-9-6-4-7-10(31)11(9)32)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4,6-7,31-32H,1-3,5,8H2

>  <MOLECULAR_FORMULA>
C17H15F13O2

>  <AVERAGE_MASS>
498.284

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
498.086445842

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    2.9257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.2845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.2157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.7214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    3.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.0038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    1.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    5.0802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    2.5095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    4.5171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    2.8645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    0.2938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    3.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    5.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    5.3128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    6.1085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.1009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    6.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol

>  <INPUT>
DTXSID80758653

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80758653

>  <PREFERRED_NAME>
3-(Bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol

>  <CASRN>
93417-72-2

>  <INCHIKEY>
UDVMHSDMSOYXMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol

>  <SMILES>
OC(CBr)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3BrF12O/c8-1-2(21,4(11,12)6(15,16)17)3(9,10)5(13,14)7(18,19)20/h21H,1H2

>  <MOLECULAR_FORMULA>
C7H3BrF12O

>  <AVERAGE_MASS>
410.985

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.917566

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-1-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.6400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.6491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -2.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -2.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -0.6400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -2.0676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    1.7230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    3.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    1.7230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -4.2828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -4.2828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    0.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    4.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    3.2983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    3.2983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    1.7968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    0.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -4.9966   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -4.9966   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-1-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID00896445

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896445

>  <PREFERRED_NAME>
3-(Butane-1-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-97-0

>  <INCHIKEY>
MGDNOIZUFPTLFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-1-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCCCS(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C16H17F7O3S/c1-3-5-8-27(26)12-9(4-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-7H,3-5,8H2,1-2H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O3S

>  <AVERAGE_MASS>
422.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.078662722

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-1-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.7120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.7120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.1361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.6261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    1.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -2.8482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -2.8482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.6261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.0502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.7310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.2288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.7310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -4.2723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    4.8002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    3.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    1.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    3.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.3069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -4.9843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -4.9843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-1-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID70896437

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896437

>  <PREFERRED_NAME>
3-(Butane-1-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-30-1

>  <INCHIKEY>
NOCFTMQAASCYOT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-1-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCCCS(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-3-4-7-26(25)11-8(2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-1-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.3846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -3.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -3.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    3.9743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -4.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.5465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -2.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.7815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -1.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -3.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -2.6702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -3.3036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -5.7627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -3.5147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-1-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID40896449

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896449

>  <PREFERRED_NAME>
3-(Butane-1-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355555-19-9

>  <INCHIKEY>
JODFZVVSUNPHKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-1-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCCCS(=O)(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C16H17F7O4S/c1-3-5-8-28(26,27)12-9(4-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-7H,3-5,8H2,1-2H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O4S

>  <AVERAGE_MASS>
438.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.073577342

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-1-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -2.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -2.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    2.3921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -3.5944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.3510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -3.5944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.3510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    3.9786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -4.3133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    0.1983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -2.5780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -4.3133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    4.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775    0.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.7848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -3.8051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -2.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -3.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -5.7510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -3.5076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-1-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID60896446

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896446

>  <PREFERRED_NAME>
3-(Butane-1-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-53-8

>  <INCHIKEY>
AWMKZRNAKWGQAT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-1-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCCCS(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O4S/c1-3-4-7-27(25,26)11-8(2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-2-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.8096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -2.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    2.4040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    0.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.3577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -3.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.3577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    3.2136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -4.3347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.5481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -2.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -4.3347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -2.0801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.2616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.8345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.7812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -3.8240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -2.6780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -3.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -3.5250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -5.7795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-2-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID90896439

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896439

>  <PREFERRED_NAME>
3-(Butane-2-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355555-01-9

>  <INCHIKEY>
FIOBMHPGQOLBAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-2-sulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC(C)S(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C16H17F7O3S/c1-4-8(3)27(26)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O3S

>  <AVERAGE_MASS>
422.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.078662722

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-2-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.8082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.1634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.1634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    2.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -3.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -3.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    3.2078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -4.3268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -0.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -2.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -4.3268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950    0.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -1.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -2.6732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -3.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -5.7691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -3.5186   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-2-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID70896432

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896432

>  <PREFERRED_NAME>
3-(Butane-2-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-34-5

>  <INCHIKEY>
OLNXGOQWYCILBL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-2-sulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCC(C)S(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-4-7(2)26(25)11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-2-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.1541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.1541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -3.5902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -1.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -3.5902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -1.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    3.9740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.5571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -2.5751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -4.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.0675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    0.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.7827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -3.8007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.6617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -3.2931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -5.7444   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -3.5036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  1  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-2-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID80896448

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896448

>  <PREFERRED_NAME>
3-(Butane-2-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355555-25-7

>  <INCHIKEY>
XZAVKYNSLWXFDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-2-sulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC(C)S(=O)(=O)C1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C16H17F7O4S/c1-4-8(3)28(26,27)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O4S

>  <AVERAGE_MASS>
438.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.073577342

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butane-2-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -2.1496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.1496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    2.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.5826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -3.5826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    3.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -4.2992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    0.1977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -2.5696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -4.2992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    0.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.7666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.7927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -2.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -3.2861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -5.7322   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -3.4962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  1  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butane-2-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID60896441

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896441

>  <PREFERRED_NAME>
3-(Butane-2-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-57-2

>  <INCHIKEY>
YTTVATTUNZLFSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butane-2-sulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCC(C)S(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O4S/c1-4-7(2)27(25,26)11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.1536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -2.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    1.6709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.6312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -2.0546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -1.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -3.5769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -4.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    0.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    2.4754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    0.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -4.2948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -2.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -4.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.3097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -3.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -5.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -0.5446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    1.7575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID30896413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896413

>  <PREFERRED_NAME>
3-(Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-72-1

>  <INCHIKEY>
IBHZZLZFWFTURK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCCCSC1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C16H17F7O2S/c1-3-5-8-26-12-9(4-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-7H,3-5,8H2,1-2H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O2S

>  <AVERAGE_MASS>
406.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.083748102

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.7122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.3698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.3698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    3.9414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    1.6699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    3.9414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.6699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -0.6262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    4.7396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    3.0328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    4.7396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.0505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.2456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    2.3207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    4.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    3.8187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    3.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    6.3112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    4.0274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID60896406

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896406

>  <PREFERRED_NAME>
3-(Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-07-2

>  <INCHIKEY>
UYFUBWJKEUQVTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCCCSC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O2S/c1-3-4-7-25-11-8(2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Carboxymethyl(perfluorohexylsulfonyl)amino)-N,N,N-trimethylpropanaminium
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4211   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -2.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    3.1362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -1.3231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -3.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    3.2097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    3.2097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    4.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.2450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -2.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -4.2388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    4.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    4.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    6.2724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -5.6598   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    6.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    6.3459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    7.8405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -7.0809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -5.5863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -5.5863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    7.9140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    7.9140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    9.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   10.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    9.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    9.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2  17  -1  22   1
M  END
>  <Molecule Name>
3-(Carboxymethyl(perfluorohexylsulfonyl)amino)-N,N,N-trimethylpropanaminium

>  <INPUT>
DTXSID6068145

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6068145

>  <PREFERRED_NAME>
3-(Carboxymethyl(perfluorohexylsulfonyl)amino)-N,N,N-trimethylpropanaminium

>  <CASRN>
38850-52-1

>  <INCHIKEY>
PHLQZHXBMDKUNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
{(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonyl)[3-(trimethylazaniumyl)propyl]amino}acetate

>  <SMILES>
C[N+](C)(C)CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3

>  <MOLECULAR_FORMULA>
C14H17F13N2O4S

>  <AVERAGE_MASS>
556.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.070144328

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Ethanesulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.8074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.8074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.1615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    2.3975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -3.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -3.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -4.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -0.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -2.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -4.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    0.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -1.7764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -3.8136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -2.6708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -3.5155   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -5.7639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Ethanesulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID60896421

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896421

>  <PREFERRED_NAME>
3-(Ethanesulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-87-8

>  <INCHIKEY>
DPJOHDGIIXCPLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethanesulfinyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)CC

>  <INCHI_STRING>
InChI=1/C14H13F7O3S/c1-3-7-8(11(22)23)5-6-9(10(7)25(24)4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O3S

>  <AVERAGE_MASS>
394.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.047362594

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Ethanesulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.8058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -2.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.5950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.3512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.5950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.3512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -4.3140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.5454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -4.3140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.2603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -1.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.8306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -3.8057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -2.6652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -3.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.5082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -5.7519   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Ethanesulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID10896416

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896416

>  <PREFERRED_NAME>
3-(Ethanesulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-21-0

>  <INCHIKEY>
ZGWWTUUDEMTZJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethanesulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCS(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C13H11F7O3S/c1-3-24(23)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O3S

>  <AVERAGE_MASS>
380.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
380.031712529

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Ethanesulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    2.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -3.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.3554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -3.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.3554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -4.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -2.5865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -4.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -2.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    0.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -1.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -3.8176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.6736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.3077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -3.5191   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -5.7699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Ethanesulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID80896428

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896428

>  <PREFERRED_NAME>
3-(Ethanesulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355555-11-1

>  <INCHIKEY>
ILBDMKGZYGQOLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethanesulfonyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)CC

>  <INCHI_STRING>
InChI=1S/C14H13F7O4S/c1-3-7-8(11(22)23)5-6-9(10(7)26(24,25)4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O4S

>  <AVERAGE_MASS>
410.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.042277214

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Ethanesulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -2.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.3957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -3.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -2.5819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -4.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    0.2607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.7751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.8317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -3.8108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -2.6688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -3.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.5129   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -5.7597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Ethanesulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID80896423

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896423

>  <PREFERRED_NAME>
3-(Ethanesulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-44-7

>  <INCHIKEY>
YGNLFPZAYHGIFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethanesulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCS(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C13H11F7O4S/c1-3-25(23,24)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O4S

>  <AVERAGE_MASS>
396.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.026627149

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -2.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    2.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -3.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.3549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.3549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -4.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -0.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -2.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -4.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    0.2610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -1.7776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -3.8162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -2.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -3.3065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -3.5178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -5.7678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID10896390

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896390

>  <PREFERRED_NAME>
3-(Ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355553-99-9

>  <INCHIKEY>
HCUYGOAWRHDYLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCSC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C13H11F7O2S/c1-3-23-9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H11F7O2S

>  <AVERAGE_MASS>
364.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.036797909

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptadecafluorooctyl)-1,2,4-trioxolane
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -4.2921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.2921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -5.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -5.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -7.2790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -7.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -7.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -8.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -8.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -8.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271  -10.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287  -10.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335  -10.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024  -11.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534  -11.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088  -11.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777  -13.1023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829  -13.9055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769  -13.9055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688  -15.2860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879  -15.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptadecafluorooctyl)-1,2,4-trioxolane

>  <INPUT>
DTXSID50540683

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50540683

>  <PREFERRED_NAME>
3-(Heptadecafluorooctyl)-1,2,4-trioxolane

>  <CASRN>
63967-43-1

>  <INCHIKEY>
JZLSJSIYEYSKCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptadecafluorooctyl)-1,2,4-trioxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OCOO1

>  <INCHI_STRING>
InChI=1S/C10H3F17O3/c11-3(12,2-28-1-29-30-2)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F17O3

>  <AVERAGE_MASS>
494.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
493.981072728

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptadecafluorooctyl)aniline
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -2.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -4.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -5.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -5.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -7.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -7.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -8.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -8.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262  -10.0884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278  -10.0884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -11.6155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511  -11.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029  -11.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759  -13.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653  -13.7809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633  -13.7809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404  -15.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882  -15.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297  -15.9462   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012  -15.9462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptadecafluorooctyl)aniline

>  <INPUT>
DTXSID30401167

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30401167

>  <PREFERRED_NAME>
3-(Heptadecafluorooctyl)aniline

>  <CASRN>
119489-67-7

>  <INCHIKEY>
FQQMUCAKAYUZFS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptadecafluorooctyl)aniline

>  <SMILES>
NC1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H6F17N/c15-7(16,5-2-1-3-6(32)4-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2

>  <MOLECULAR_FORMULA>
C14H6F17N

>  <AVERAGE_MASS>
511.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.022877968

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptadecafluorooctyl)oxan-2-ol
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.3755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.3755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -4.2764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -4.2764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -5.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -7.2524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -7.1774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -7.1774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.7029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -8.6278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -8.6278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253  -10.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257  -10.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002  -11.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503  -11.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007  -11.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752  -13.0543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632  -13.7670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627  -13.7670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382  -15.2175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511  -12.9543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877  -15.2175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003  -15.9302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptadecafluorooctyl)oxan-2-ol

>  <INPUT>
DTXSID00896046

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896046

>  <PREFERRED_NAME>
3-(Heptadecafluorooctyl)oxan-2-ol

>  <CASRN>
169213-95-0

>  <INCHIKEY>
HEUFZSZJOXKACQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptadecafluorooctyl)oxan-2-ol

>  <SMILES>
OC1OCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F17O2/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5,31H,1-3H2

>  <MOLECULAR_FORMULA>
C13H9F17O2

>  <AVERAGE_MASS>
520.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoroisopropoxy)propyltriethoxysilane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.8074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.3787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -1.2297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -0.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    2.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.1552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -2.1488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    3.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    2.8320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -2.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -4.2977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -5.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -6.7570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -4.7200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -6.2354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -3.9126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -3.1301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -5.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -6.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -4.8566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -7.4650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoroisopropoxy)propyltriethoxysilane

>  <INPUT>
DTXSID50379273

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379273

>  <PREFERRED_NAME>
3-(Heptafluoroisopropoxy)propyltriethoxysilane

>  <CASRN>
149838-19-7

>  <INCHIKEY>
CUVIJHAPWYUQIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy{3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propyl}silane

>  <SMILES>
CCO[Si](CCCOC(F)(C(F)(F)F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C12H21F7O4Si/c1-4-21-24(22-5-2,23-6-3)9-7-8-20-10(13,11(14,15)16)12(17,18)19/h4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C12H21F7O4Si

>  <AVERAGE_MASS>
390.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
390.109732832

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoroisopropoxy)propyltrimethoxysilane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.8104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.3839   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.2343   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    1.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.1570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -2.8801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -4.3264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -5.5607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -6.7950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -4.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -6.2714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -3.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.1544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -5.9846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -6.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -4.8874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -7.5057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoroisopropoxy)propyltrimethoxysilane

>  <INPUT>
DTXSID50405743

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50405743

>  <PREFERRED_NAME>
3-(Heptafluoroisopropoxy)propyltrimethoxysilane

>  <CASRN>
19116-61-1

>  <INCHIKEY>
TVBHYYFJOKDTPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
{3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]propyl}(trimethoxy)silane

>  <SMILES>
CO[Si](CCCOC(F)(C(F)(F)F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C9H15F7O4Si/c1-17-21(18-2,19-3)6-4-5-20-7(10,8(11,12)13)9(14,15)16/h4-6H2,1-3H3

>  <MOLECULAR_FORMULA>
C9H15F7O4Si

>  <AVERAGE_MASS>
348.289

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.062782639

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)-1,2,4-oxadiazol-5(2H)-one
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -2.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -4.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -4.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -4.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -5.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -6.6855   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -6.6855   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -8.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -8.0783   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -9.2432   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)-1,2,4-oxadiazol-5(2H)-one

>  <INPUT>
DTXSID10293289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10293289

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)-1,2,4-oxadiazol-5(2H)-one

>  <CASRN>
4314-49-2

>  <INCHIKEY>
MZLYKMPRNWAFSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)-1,2,4-oxadiazol-5(2H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC(=O)ON1

>  <INCHI_STRING>
InChI=1S/C5HF7N2O2/c6-3(7,1-13-2(15)16-14-1)4(8,9)5(10,11)12/h(H,13,14,15)

>  <MOLECULAR_FORMULA>
C5HF7N2O2

>  <AVERAGE_MASS>
254.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.992624421

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -2.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -4.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -4.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -4.3304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -5.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -6.6855   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -6.6855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -8.0783   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -8.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -9.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole

>  <INPUT>
DTXSID70379290

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379290

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole

>  <CASRN>
75823-64-2

>  <INCHIKEY>
HGKNTSQKMGECCF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole

>  <SMILES>
CC1=CC(=NN1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H5F7N2

>  <AVERAGE_MASS>
250.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
250.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.3737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -1.3737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.8223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -2.8223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -4.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -4.2709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -4.2709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -5.7944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -6.5936   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -6.5936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -7.9673   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -6.0317   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -7.9673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -4.4707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -6.9558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -9.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  15   1  18  -1
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole

>  <INPUT>
DTXSID60379289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379289

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole

>  <CASRN>
82633-69-0

>  <INCHIKEY>
UOFISFKBSXJEHZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole

>  <SMILES>
CC1=C(C(=NN1)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C7H4F7N3O2/c1-2-3(17(18)19)4(16-15-2)5(8,9)6(10,11)7(12,13)14/h1H3,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H4F7N3O2

>  <AVERAGE_MASS>
295.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.019173522

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
Actelion Java MolfileCreator 1.0

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.5140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    1.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.0725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    3.0280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    2.6185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    3.5865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    4.5420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    4.1325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    5.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    6.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    7.3467   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    6.6145   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    8.6373   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    5.9071   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    8.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    6.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    9.0096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    6.0064   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    8.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    6.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    4.5669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    6.0933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431    3.8595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717    4.6537   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

>  <INPUT>
DTXSID90896272

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896272

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

>  <CASRN>
296886-61-8

>  <INCHIKEY>
OBSMCEMJAVGBFT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NN=C2C=CC(=NN12)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)9-21-20-7-1-2-8(22-24(7)9)23-3-5-25-6-4-23/h1-2H,3-6H2

>  <MOLECULAR_FORMULA>
C12H10F7N5O

>  <AVERAGE_MASS>
373.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
373.077357103

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)oxolane
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.8513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -4.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -6.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -6.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -8.0493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -8.0493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)oxolane

>  <INPUT>
DTXSID70771619

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70771619

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)oxolane

>  <CASRN>
143837-48-3

>  <INCHIKEY>
UYLGTFQVYFWRFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1CCOC1

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c8-5(9,4-1-2-15-3-4)6(10,11)7(12,13)14/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)pentane-1,5-diol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.3620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    2.4089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    3.7944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    3.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    2.5088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    4.8178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    3.3201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    5.6291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    2.6086   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    7.2268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)pentane-1,5-diol

>  <INPUT>
DTXSID30790740

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30790740

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)pentane-1,5-diol

>  <CASRN>
678-93-3

>  <INCHIKEY>
UAAOSQWHVBRSMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)pentane-1,5-diol

>  <SMILES>
OCCC(CCO)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F7O2/c9-6(10,5(1-3-16)2-4-17)7(11,12)8(13,14)15/h5,16-17H,1-4H2

>  <MOLECULAR_FORMULA>
C8H11F7O2

>  <AVERAGE_MASS>
272.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
272.064726735

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Heptafluoropropyl)pentanedioic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.3798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.3798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -2.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -4.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -4.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -5.8202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -6.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -6.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -7.9902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -5.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -8.7052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -8.7052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -4.1143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -6.4348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Heptafluoropropyl)pentanedioic acid

>  <INPUT>
DTXSID50895483

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895483

>  <PREFERRED_NAME>
3-(Heptafluoropropyl)pentanedioic acid

>  <CASRN>
336-32-3

>  <INCHIKEY>
WUYMKOFAXHRRAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptafluoropropyl)pentanedioic acid

>  <SMILES>
OC(=O)CC(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O4/c9-6(10,7(11,12)8(13,14)15)3(1-4(16)17)2-5(18)19/h3H,1-2H2,(H,16,17)(H,18,19)

>  <MOLECULAR_FORMULA>
C8H7F7O4

>  <AVERAGE_MASS>
300.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.023255846

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Nonafluorobutoxy)propanoic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -1.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -2.5786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.0822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -0.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -3.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -2.7723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -1.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -3.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -3.4623   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -2.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064   -3.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7502   -2.5907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8228   -1.0411   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0939   -3.2807   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Nonafluorobutoxy)propanoic acid

>  <INPUT>
DTXSID50844613

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50844613

>  <PREFERRED_NAME>
3-(Nonafluorobutoxy)propanoic acid

>  <CASRN>
919005-48-4

>  <INCHIKEY>
PKHUZBFCHBFDSN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Nonafluorobutoxy)propanoic acid

>  <SMILES>
OC(=O)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O3/c8-4(9,6(12,13)14)5(10,11)7(15,16)19-2-1-3(17)18/h1-2H2,(H,17,18)

>  <MOLECULAR_FORMULA>
C7H5F9O3

>  <AVERAGE_MASS>
308.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
308.009497488

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Nonafluorobutyl)-1-benzothiophene
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -1.1723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.8542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -2.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -2.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.2393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -3.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -4.1271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -3.1940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -5.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -5.5148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -4.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -6.5077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -6.9025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -5.9694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -7.8954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -9.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -8.2902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -7.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Nonafluorobutyl)-1-benzothiophene

>  <INPUT>
DTXSID20895990

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895990

>  <PREFERRED_NAME>
3-(Nonafluorobutyl)-1-benzothiophene

>  <CASRN>
1608112-39-5

>  <INCHIKEY>
PZDHVRNTCYBOHX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Nonafluorobutyl)-1-benzothiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CSC2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C12H5F9S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-5-22-8-4-2-1-3-6(7)8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9S

>  <AVERAGE_MASS>
352.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.996824802

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Nonafluorobutyl)-1-phenyl-1H-pyrazol-5-ol
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -2.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -4.3026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.3026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -5.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -5.7619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -8.1019   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -8.1019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -9.4858   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -9.4858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268  -10.6432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190  -10.6432   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481  -11.9642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245  -10.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042  -13.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806  -11.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019  -12.8826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Nonafluorobutyl)-1-phenyl-1H-pyrazol-5-ol

>  <INPUT>
DTXSID00896243

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896243

>  <PREFERRED_NAME>
3-(Nonafluorobutyl)-1-phenyl-1H-pyrazol-5-ol

>  <CASRN>
96146-02-0

>  <INCHIKEY>
WCNIPVACNGFZEZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Nonafluorobutyl)-1-phenyl-1H-pyrazol-5-ol

>  <SMILES>
OC1=CC(=NN1C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-6-9(25)24(23-8)7-4-2-1-3-5-7/h1-6,25H

>  <MOLECULAR_FORMULA>
C13H7F9N2O

>  <AVERAGE_MASS>
378.198

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.04146632

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Pentadecafluoroheptyl)-5-(pentafluorophenyl)-1,2,4-oxadiazole
Actelion Java MolfileCreator 1.0

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.2460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.1622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.8754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    3.8938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.0958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    2.4082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    5.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    2.3243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    5.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357    5.1278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    6.5176   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    6.5895   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    7.4282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    8.9617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    9.0336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582    9.0336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   10.4953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   10.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   10.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   12.0289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   12.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020   12.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   13.5624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   13.6343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   13.6343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   15.0960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   15.1679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   15.1679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   16.6295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   16.7014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   16.7014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   18.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   19.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   18.2350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   18.2350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  8 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Pentadecafluoroheptyl)-5-(pentafluorophenyl)-1,2,4-oxadiazole

>  <INPUT>
DTXSID60896264

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896264

>  <PREFERRED_NAME>
3-(Pentadecafluoroheptyl)-5-(pentafluorophenyl)-1,2,4-oxadiazole

>  <CASRN>
919489-99-9

>  <INCHIKEY>
YROHNOYMVCOFGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Pentadecafluoroheptyl)-5-(pentafluorophenyl)-1,2,4-oxadiazole

>  <SMILES>
FC1=C(F)C(F)=C(C2=NC(=NO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C15F20N2O/c16-2-1(3(17)5(19)6(20)4(2)18)7-36-8(37-38-7)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)35

>  <MOLECULAR_FORMULA>
C15F20N2O

>  <AVERAGE_MASS>
604.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.969125888

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro(11-methyldodecyl))-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.3556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.6958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.8037   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -2.0153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    0.2039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -0.4918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5815    0.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1333   -1.1756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371    0.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376   -2.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4889   -1.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2926   -0.5158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931   -3.0830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8444   -2.5792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1367   -3.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6482   -1.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   -3.2749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0037   -1.9194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4922   -4.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5555   -3.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3593   -2.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8478   -5.1943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9111   -4.6785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7148   -3.3229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2153   -5.8901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2666   -5.3742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5709   -6.5858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0704   -4.0187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6222   -6.0820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9264   -7.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4259   -4.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9777   -6.7778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3136   -5.2423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2820   -7.9894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3333   -7.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6255   -8.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1250   -8.6971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5329   -6.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4293   -9.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4806   -7.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9288   -9.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9964   -6.9097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7325   -5.4462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6572   -5.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro(11-methyldodecyl))-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID80880529

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880529

>  <PREFERRED_NAME>
3-(Perfluoro(11-methyldodecyl))-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
63295-28-3

>  <INCHIKEY>
NZFUNOLSROCOSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-Tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H8F27O5P/c17-4(18,1-3(44)2-48-49(45,46)47)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3,44H,1-2H2,(H2,45,46,47)

>  <MOLECULAR_FORMULA>
C16H8F27O5P

>  <AVERAGE_MASS>
824.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
823.967820757

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro(13-methyltetradecyl))-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    1.3550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.7075   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.2111   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.8034   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.0959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -2.0265   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -0.5036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783    0.8514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0675   -1.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   -1.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9333    0.1439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345   -2.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849   -1.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2883   -0.5396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7894   -3.1057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8399   -2.5901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6433   -1.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324   -3.8012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1949   -3.2975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9983   -1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4874   -4.5086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5499   -4.0050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3533   -2.6500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8424   -5.2161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9049   -4.7005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7083   -3.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2094   -5.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2599   -5.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0633   -4.0530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5764   -6.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6149   -6.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4183   -4.7604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9074   -7.3265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9699   -6.8109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2624   -8.0220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7733   -5.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3248   -7.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6174   -8.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1163   -6.1634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6798   -8.2139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0156   -6.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9844   -9.4250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0348   -8.9213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3393  -10.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2339   -7.9021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8262  -10.1324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3586   -6.7030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4330   -6.8829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6968   -8.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6296  -11.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1812   -9.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1188  -11.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro(13-methyltetradecyl))-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID50880531

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880531

>  <PREFERRED_NAME>
3-(Perfluoro(13-methyltetradecyl))-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
63295-29-4

>  <INCHIKEY>
PPWMMKOULSCBKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-Octacosafluoro-2-hydroxy-16-(trifluoromethyl)heptadecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18H8F31O5P/c19-4(20,1-3(50)2-54-55(51,52)53)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3,50H,1-2H2,(H2,51,52,53)

>  <MOLECULAR_FORMULA>
C18H8F31O5P

>  <AVERAGE_MASS>
924.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
923.961433409

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.8470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -2.8470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -4.3839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -4.3083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.3083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -5.7696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -7.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -7.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -7.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -8.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -8.6922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -8.6922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291  -10.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392  -11.0353   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299  -11.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235  -12.4210   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630  -12.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692  -13.5800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole

>  <INPUT>
DTXSID10379870

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379870

>  <PREFERRED_NAME>
3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole

>  <CASRN>
129257-23-4

>  <INCHIKEY>
YGVRSXJNRYYOAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Methyl-3-(tridecafluorohexyl)-1H-pyrazole

>  <SMILES>
CC1=CC(=NN1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C10H5F13N2

>  <AVERAGE_MASS>
400.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.024514288

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-1-propyl)-1,2-propanediol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    2.2393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.4019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    3.0890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    2.5493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    3.9388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.2976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    3.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.7330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    1.2861   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    3.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    2.9053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-1-propyl)-1,2-propanediol

>  <INPUT>
DTXSID30382048

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382048

>  <PREFERRED_NAME>
3-(Perfluoro-1-propyl)-1,2-propanediol

>  <CASRN>
1992-91-2

>  <INCHIKEY>
GGHXTGYWFGCELG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexane-1,2-diol

>  <SMILES>
OCC(O)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H7F7O2/c7-4(8,1-3(15)2-14)5(9,10)6(11,12)13/h3,14-15H,1-2H2

>  <MOLECULAR_FORMULA>
C6H7F7O2

>  <AVERAGE_MASS>
244.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
244.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-11-methyldodecyl)-2-hydroxypropyl propenoate
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.3787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    2.1861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.1491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    3.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    3.5649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    5.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    3.3289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.8194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    2.3352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    4.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    4.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    5.7510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    3.1426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    5.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    3.9623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    6.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    5.9994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    4.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    7.3782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    6.8192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    5.5895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    8.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    7.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146    6.3969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    9.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363    8.4340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    9.8127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    7.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    9.2413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   10.6201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    8.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4957   10.0611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2037    8.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6883   11.4399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254   10.8685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4334    9.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   12.2473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551   11.6759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1848   10.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1102    9.5146   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4145   11.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6441   11.0424   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8738   11.8622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7993   13.4521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1035   11.1418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3332   11.9616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-11-methyldodecyl)-2-hydroxypropyl propenoate

>  <INPUT>
DTXSID20880225

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880225

>  <PREFERRED_NAME>
3-(Perfluoro-11-methyldodecyl)-2-hydroxypropyl propenoate

>  <CASRN>
16083-87-7

>  <INCHIKEY>
KFXCWKVNSWWAAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-Tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H9F27O3/c1-2-6(48)49-4-5(47)3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h2,5,47H,1,3-4H2

>  <MOLECULAR_FORMULA>
C19H9F27O3

>  <AVERAGE_MASS>
798.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
798.012054551

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-13-methyl-tetradecyl)-2-hydroxypropyl acrylate
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.9591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.4707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -3.7060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -3.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -3.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -2.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -4.4298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -2.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -0.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -2.0839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.0374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    1.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    0.7736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.4617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.1587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992    1.5847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    0.3494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    2.9698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    2.3958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5583    1.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360    3.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699    3.2069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7936    1.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2588    4.5920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053    4.0180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165    2.7826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    5.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5406    4.8291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2519    3.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    6.2141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7759    5.6401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4997    4.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    7.0252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0113    6.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7350    5.2159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002    7.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2466    7.2623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9704    6.0270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4355    8.6474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4820    8.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7173    7.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6424    5.9022   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526    8.1607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1880    7.4370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4233    8.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3485    9.8453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6587    7.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8940    8.3354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-13-methyl-tetradecyl)-2-hydroxypropyl acrylate

>  <INPUT>
DTXSID60880224

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880224

>  <PREFERRED_NAME>
3-(Perfluoro-13-methyl-tetradecyl)-2-hydroxypropyl acrylate

>  <CASRN>
16083-78-6

>  <INCHIKEY>
UKOJGDIRVHIDJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-Octacosafluoro-2-hydroxy-16-(trifluoromethyl)heptadecyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21H9F31O3/c1-2-6(54)55-4-5(53)3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h2,5,53H,1,3-4H2

>  <MOLECULAR_FORMULA>
C21H9F31O3

>  <AVERAGE_MASS>
898.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
898.005667203

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-2-butyl)propane-1,2-diol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.8884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -2.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -2.0821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -0.7384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -3.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -2.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -3.9705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -3.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621   -2.6753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1348   -1.1258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4058   -3.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7495   -2.5784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-2-butyl)propane-1,2-diol

>  <INPUT>
DTXSID10382147

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10382147

>  <PREFERRED_NAME>
3-(Perfluoro-2-butyl)propane-1,2-diol

>  <CASRN>
125070-38-4

>  <INCHIKEY>
FAQXMAJQQVDRQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptane-1,2-diol

>  <SMILES>
OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2

>  <MOLECULAR_FORMULA>
C7H7F9O2

>  <AVERAGE_MASS>
294.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-3-methylbutyl)-1,2-propenoxide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.9130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.1400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -2.4962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.1081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -3.4177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -3.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -4.3392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -4.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -4.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -1.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -3.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -5.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.5079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -4.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -3.7443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -2.3562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -3.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-3-methylbutyl)-1,2-propenoxide

>  <INPUT>
DTXSID00379884

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379884

>  <PREFERRED_NAME>
3-(Perfluoro-3-methylbutyl)-1,2-propenoxide

>  <CASRN>
54009-81-3

>  <INCHIKEY>
BKXKCZGEIQKTBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C8H5F11O/c9-4(10,1-3-2-20-3)6(12,13)5(11,7(14,15)16)8(17,18)19/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F11O

>  <AVERAGE_MASS>
326.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-5-methylhexyl)-1,2-propanediol 1-(dihydrogen phosphate)
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.6075   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.4368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.0854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.0769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -3.5137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -2.6744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -4.6375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -6.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -5.9889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -7.5111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -5.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -4.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -7.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -5.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -4.2961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -7.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -5.8182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -4.2108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -7.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -5.7329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -7.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -4.5664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -7.1839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -3.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -4.4953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -2.9589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   -5.7471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512   -8.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -7.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-5-methylhexyl)-1,2-propanediol 1-(dihydrogen phosphate)

>  <INPUT>
DTXSID40893317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893317

>  <PREFERRED_NAME>
3-(Perfluoro-5-methylhexyl)-1,2-propanediol 1-(dihydrogen phosphate)

>  <CASRN>
105416-14-6

>  <INCHIKEY>
FLTAYQUFCBSJOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H8F15O5P/c11-4(12,1-3(26)2-30-31(27,28)29)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,26H,1-2H2,(H2,27,28,29)

>  <MOLECULAR_FORMULA>
C10H8F15O5P

>  <AVERAGE_MASS>
524.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.986982801

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-5-methylhexyl)-2-hydroxypropyl methacrylate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    1.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    2.7645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.5317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    3.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    3.5739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    4.8316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    3.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    5.0184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    5.1430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.3411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    4.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    3.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    5.7656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    5.1928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    3.9600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    6.5750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    6.0022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    4.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    7.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    6.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    6.1018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    4.6573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493    6.9112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    6.2014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5149    7.0109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402    8.6048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478    6.3011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6730    4.8565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9806    7.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-5-methylhexyl)-2-hydroxypropyl methacrylate

>  <INPUT>
DTXSID40379904

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379904

>  <PREFERRED_NAME>
3-(Perfluoro-5-methylhexyl)-2-hydroxypropyl methacrylate

>  <CASRN>
16083-81-1

>  <INCHIKEY>
RPDBRTLKDYJCCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C14H11F15O3

>  <AVERAGE_MASS>
512.215

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.046866659

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-7-methyloctyl)-2-hydroxypropyl acrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.7920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.8987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.0453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -1.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    1.9414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.4320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -2.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -2.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -1.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -3.4134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -4.0107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -3.0934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -4.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -5.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -4.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -5.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -6.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -5.5467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -7.1041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -7.6588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -6.7627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -8.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -8.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254  -10.0908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -9.9628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654  -11.3068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094  -11.1788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494  -12.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534  -13.6108   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721  -12.2668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335  -10.8801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-7-methyloctyl)-2-hydroxypropyl acrylate

>  <INPUT>
DTXSID10880234

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880234

>  <PREFERRED_NAME>
3-(Perfluoro-7-methyloctyl)-2-hydroxypropyl acrylate

>  <CASRN>
24407-09-8

>  <INCHIKEY>
VAHMONSDBBIGFL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H9F19O3/c1-2-6(36)37-4-5(35)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h2,5,35H,1,3-4H2

>  <MOLECULAR_FORMULA>
C15H9F19O3

>  <AVERAGE_MASS>
598.204

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
598.024829247

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoro-9-methyldecyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    1.3566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.6963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.2125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.6003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -2.0168   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263    0.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.5042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    0.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -1.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1394   -1.1885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9438    0.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -2.4010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4960   -1.8968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7877   -3.1093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2883   -0.5402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8526   -2.5811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6569   -1.2245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1563   -3.7936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2091   -3.2894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0015   -1.9328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5008   -4.5019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5657   -3.9857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3700   -2.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8694   -5.1982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9223   -4.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2380   -5.9065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7146   -3.3374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2788   -5.3783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6150   -3.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5945   -6.5908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6354   -6.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9391   -7.2871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4277   -7.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8359   -5.0541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7843   -6.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2321   -8.4996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7194   -8.4996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9595   -3.8536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3005   -5.4983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0364   -4.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoro-9-methyldecyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID20880528

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880528

>  <PREFERRED_NAME>
3-(Perfluoro-9-methyldecyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
63295-27-2

>  <INCHIKEY>
KUDKLDDNJRWOJT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H8F23O5P/c15-4(16,1-3(38)2-42-43(39,40)41)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3,38H,1-2H2,(H2,39,40,41)

>  <MOLECULAR_FORMULA>
C14H8F23O5P

>  <AVERAGE_MASS>
724.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
723.974208105

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorobutyl)-1-propanol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -2.4989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -3.1554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -2.3719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorobutyl)-1-propanol

>  <INPUT>
DTXSID40381269

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40381269

>  <PREFERRED_NAME>
3-(Perfluorobutyl)-1-propanol

>  <CASRN>
83310-97-8

>  <INCHIKEY>
OVBNEUIFHDEQHD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F9O

>  <AVERAGE_MASS>
278.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
278.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorobutyl)propanoic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -0.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.7178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -2.5011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.9179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.5608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -3.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426   -2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -3.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5670   -4.4190   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8568   -2.1759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorobutyl)propanoic acid

>  <INPUT>
DTXSID80445177

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80445177

>  <PREFERRED_NAME>
3-(Perfluorobutyl)propanoic acid

>  <CASRN>
80705-13-1

>  <INCHIKEY>
QWHCZVLZUPZGSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)

>  <MOLECULAR_FORMULA>
C7H5F9O2

>  <AVERAGE_MASS>
292.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorodecyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    1.3822   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -0.7222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.0872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    0.8965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    2.4904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    0.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    0.9837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    2.3659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -0.2490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    1.7806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    3.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063    0.5479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292    2.5900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    3.9722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515    1.3573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    3.3994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526    4.7816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842    2.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947    4.2088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    2.9760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2854    5.5910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275    5.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5181    6.4128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497    3.7979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5602    5.8400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2825    4.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7509    7.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7930    6.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    5.4166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    8.0315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0257    7.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7355    6.2260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164    8.8409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2585    8.2681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4912    9.0775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9683    7.0354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4491    9.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorodecyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID90881143

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881143

>  <PREFERRED_NAME>
3-(Perfluorodecyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
94158-70-0

>  <INCHIKEY>
NQLRFTJXTHUSEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H8F21O5P/c14-4(15,1-3(35)2-39-40(36,37)38)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,35H,1-2H2,(H2,36,37,38)

>  <MOLECULAR_FORMULA>
C13H8F21O5P

>  <AVERAGE_MASS>
674.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
673.977401779

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorododecyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    0.7655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.6220   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.1124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.2679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.0957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.5263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254   -2.0096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.3349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.3469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -1.4474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -1.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    0.5144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    1.8660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    1.9258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -1.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0670   -1.4115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650    0.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    2.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229    2.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    0.0478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478   -1.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -1.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1770    0.9091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3038    2.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8349    2.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4330    0.2273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598   -1.0287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497   -0.7895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890    1.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158    2.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3469    2.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9449    0.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -0.8373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9617   -0.5981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2009    1.2799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8588    2.6914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3277    2.6914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4569    0.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5837   -0.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4736   -0.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7129    1.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9689    0.8014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    3.0143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5382    3.0143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorododecyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID90881168

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881168

>  <PREFERRED_NAME>
3-(Perfluorododecyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
94200-42-7

>  <INCHIKEY>
CTRZOOKWLBIDKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-hydroxypentadecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H8F25O5P/c16-4(17,1-3(41)2-45-46(42,43)44)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,41H,1-2H2,(H2,42,43,44)

>  <MOLECULAR_FORMULA>
C15H8F25O5P

>  <AVERAGE_MASS>
774.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
773.971014431

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoroheptyl)propanoic acid
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.8108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.6216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    3.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    2.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    3.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    1.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    3.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    4.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    2.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    4.0539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    5.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    2.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    4.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204    3.6298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    6.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    5.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677    4.4406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    7.0601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    6.4863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    5.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3489    6.5736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2741    8.1702   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5838    5.8501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoroheptyl)propanoic acid

>  <INPUT>
DTXSID90382620

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382620

>  <PREFERRED_NAME>
3-(Perfluoroheptyl)propanoic acid

>  <CASRN>
812-70-4

>  <INCHIKEY>
HLBRGVKRZQSQHB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)

>  <MOLECULAR_FORMULA>
C10H5F15O2

>  <AVERAGE_MASS>
442.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
442.005001846

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorohexadecyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.6426   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.7785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.1987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -1.0628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.9639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    2.5457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    0.2595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    1.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417    2.2491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    2.4098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.3584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -0.7909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4899   -0.8527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0336    1.1616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    2.5087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8369    2.5087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3806    0.4572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6639   -0.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1839   -0.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7276    1.2605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0109    2.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5309    2.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0747    0.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3579   -0.6426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8779   -0.6426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4217    1.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7049    2.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5215    2.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7687    0.6550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0519   -0.5561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5719   -0.5561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1157    1.4582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3989    2.8052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2155    2.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4627    0.7538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2660   -0.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7459   -0.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8097    1.5571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0930    2.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9096    2.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1567    0.8527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4770   -0.4820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0589   -0.4820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5037    1.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7870    3.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3070    3.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8507    0.9516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1463   -0.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9506   -0.2719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1978    1.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4563    2.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0010    3.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5571    1.0504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9165    0.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9165    1.8537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6436   -0.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorohexadecyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID20881171

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881171

>  <PREFERRED_NAME>
3-(Perfluorohexadecyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
94200-44-9

>  <INCHIKEY>
AGKXMXVIKUJGIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Tritriacontafluoro-2-hydroxynonadecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H8F33O5P/c20-4(21,1-3(53)2-57-58(54,55)56)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3,53H,1-2H2,(H2,54,55,56)

>  <MOLECULAR_FORMULA>
C19H8F33O5P

>  <AVERAGE_MASS>
974.189

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
973.958239735

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorohexyl)-1,2-epoxypropane
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.2533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.4025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -2.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.9088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.1621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -2.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.1729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -3.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -3.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.8743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -4.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -3.9210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -5.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -4.5764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -3.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -5.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -5.2319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225   -4.3810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -2.9896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714   -4.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorohexyl)-1,2-epoxypropane

>  <INPUT>
DTXSID30880413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880413

>  <PREFERRED_NAME>
3-(Perfluorohexyl)-1,2-epoxypropane

>  <CASRN>
38565-52-5

>  <INCHIKEY>
KGYUZRBIQCDOCN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C9H5F13O

>  <AVERAGE_MASS>
376.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorohexyl)-1-(trifluoroacetyl)-5-(trifluoromethyl)-1H-pyrazole
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.8183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -1.7464   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.5129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -2.6746   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.0029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -1.9296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.8060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -3.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -2.4914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -3.7737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -2.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -4.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -1.0259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -3.8104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -3.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -1.5877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -4.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207   -3.6150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -2.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -4.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397   -4.1768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -2.7112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314   -5.4957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2587   -4.7385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -3.2730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5503   -6.0575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5777   -5.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394   -3.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693   -6.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8966   -5.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorohexyl)-1-(trifluoroacetyl)-5-(trifluoromethyl)-1H-pyrazole

>  <INPUT>
DTXSID40893377

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893377

>  <PREFERRED_NAME>
3-(Perfluorohexyl)-1-(trifluoroacetyl)-5-(trifluoromethyl)-1H-pyrazole

>  <CASRN>
261778-38-5

>  <INCHIKEY>
XRMVBFQAGFWDAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,2-Trifluoro-1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

>  <SMILES>
FC(F)(F)C(=O)N1N=C(C=C1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12HF19N2O/c13-5(14,2-1-3(6(15,16)17)33(32-2)4(34)7(18,19)20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h1H

>  <MOLECULAR_FORMULA>
C12HF19N2O

>  <AVERAGE_MASS>
550.123

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.978547757

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorohexyl)-5-phenyl-1H-pyrazole
Actelion Java MolfileCreator 1.0

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.4015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    2.7916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    2.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.7352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    2.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -1.2177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.4475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.8840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    0.7812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -1.2867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -2.5503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.1149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -1.9530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -3.2166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -0.5514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369   -2.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173   -4.1012   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -1.9874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418   -4.3425   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -3.0673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820   -2.8490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321   -4.0208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5104   -1.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796   -3.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9579   -1.1603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080   -2.3321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 23 24  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorohexyl)-5-phenyl-1H-pyrazole

>  <INPUT>
DTXSID90893403

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893403

>  <PREFERRED_NAME>
3-(Perfluorohexyl)-5-phenyl-1H-pyrazole

>  <CASRN>
510768-12-4

>  <INCHIKEY>
VMNRZBDGGQYZPX-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Phenyl-3-(tridecafluorohexyl)-1H-pyrazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NNC(=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H7F13N2/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,(H,29,30)

>  <MOLECULAR_FORMULA>
C15H7F13N2

>  <AVERAGE_MASS>
462.214

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.040164352

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorohexyl)propanol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.6211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -1.3308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    0.2178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    1.7663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -1.1856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.2903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    1.8389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.1130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7426    0.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    1.9115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152   -1.0404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2911    0.4355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637    1.9840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3637   -0.9678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8397    0.5081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6260   -0.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1745   -0.6170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9609   -1.8147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorohexyl)propanol

>  <INPUT>
DTXSID70379871

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379871

>  <PREFERRED_NAME>
3-(Perfluorohexyl)propanol

>  <CASRN>
80806-68-4

>  <INCHIKEY>
HMGDEQANNRNNKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2

>  <MOLECULAR_FORMULA>
C9H7F13O

>  <AVERAGE_MASS>
378.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.028930964

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoroisopropyl)-(2E)-difluoropropenoic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.2332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.4663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.1584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.3916   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -3.6995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -2.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.0214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.4982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    1.6069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.8844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -1.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.9895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    1.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoroisopropyl)-(2E)-difluoropropenoic acid

>  <INPUT>
DTXSID50397558

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50397558

>  <PREFERRED_NAME>
3-(Perfluoroisopropyl)-(2E)-difluoropropenoic acid

>  <CASRN>
103229-89-6

>  <INCHIKEY>
TWDHAMRDYDLSPH-OWOJBTEDSA-N

>  <IUPAC_NAME>
(2E)-2,3,4,5,5,5-Hexafluoro-4-(trifluoromethyl)pent-2-enoic acid

>  <SMILES>
OC(=O)C(\F)=C(/F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15/h(H,16,17)/b2-1+

>  <MOLECULAR_FORMULA>
C6HF9O2

>  <AVERAGE_MASS>
276.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.983282739

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoroisopropyl)propanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -1.3898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -2.5862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.0907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.7796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -0.7493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -3.2871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    1.4985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    2.2841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    3.8310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoroisopropyl)propanol

>  <INPUT>
DTXSID40337443

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40337443

>  <PREFERRED_NAME>
3-(Perfluoroisopropyl)propanol

>  <CASRN>
29819-73-6

>  <INCHIKEY>
NMPABPRKIBGSGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentan-1-ol

>  <SMILES>
OCCCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H7F7O/c7-4(2-1-3-14,5(8,9)10)6(11,12)13/h14H,1-3H2

>  <MOLECULAR_FORMULA>
C6H7F7O

>  <AVERAGE_MASS>
228.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorononyl)-1,2-propanediol-1-phosphate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.6437   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.3663   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.2308   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.8356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.4341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    2.8004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    4.1668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.8682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    4.2345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    5.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    3.5909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    5.6009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    6.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    4.9572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    6.9672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    7.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    6.3236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    8.3336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    9.1692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    7.6899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    9.6999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   10.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820    9.0224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   11.0663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   11.9132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2257   10.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610   12.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   13.2682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   11.7890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047   13.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   14.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355   13.1553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   15.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   16.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   16.0009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1792   14.5217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorononyl)-1,2-propanediol-1-phosphate

>  <INPUT>
DTXSID50881366

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881366

>  <PREFERRED_NAME>
3-(Perfluorononyl)-1,2-propanediol-1-phosphate

>  <CASRN>
54009-74-4

>  <INCHIKEY>
ZYHAJXYNHIBBEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Nonadecafluoro-2-hydroxydodecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)

>  <MOLECULAR_FORMULA>
C12H8F19O5P

>  <AVERAGE_MASS>
624.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
623.980595453

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorononyl)-3-fluoropropenal
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.3509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    1.4239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.0080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    3.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    4.0526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.2921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    3.3589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    4.8436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.4034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    4.6976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    6.7543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    6.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    7.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    8.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    7.3993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    8.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    9.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    8.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   10.2471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   10.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   10.1010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   11.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   12.1578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485   11.4519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   12.9488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   13.5086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   14.8595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   12.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   14.2997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorononyl)-3-fluoropropenal

>  <INPUT>
DTXSID20895657

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895657

>  <PREFERRED_NAME>
3-(Perfluorononyl)-3-fluoropropenal

>  <CASRN>
864551-40-6

>  <INCHIKEY>
CUXBFMXZUCCELK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Icosafluorododec-2-enal

>  <SMILES>
FC(=CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H2F20O/c13-3(1-2-33)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1-2H

>  <MOLECULAR_FORMULA>
C12H2F20O

>  <AVERAGE_MASS>
542.115

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
541.978627944

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctanesulfonamido)-N,N,N-trimethylpropan-1-aminium
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4198   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.0734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.1469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -1.0649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.2729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.7136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    0.2203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.2766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -1.1995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    1.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    0.2938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -2.2031   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402   -1.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.8604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8334    0.3672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -2.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -3.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -1.0526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069    1.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4001    0.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735   -0.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735    2.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9668    0.5141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0402   -0.9057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0402    2.0808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5335    0.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1002    0.6609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069   -0.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    2.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  1  18   1
M  END
>  <Molecule Name>
3-(Perfluorooctanesulfonamido)-N,N,N-trimethylpropan-1-aminium

>  <INPUT>
DTXSID10859667

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10859667

>  <PREFERRED_NAME>
3-(Perfluorooctanesulfonamido)-N,N,N-trimethylpropan-1-aminium

>  <CASRN>
70225-25-1

>  <INCHIKEY>
FGTDPZOJJFPWCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)amino]-N,N,N-trimethylpropan-1-aminium

>  <SMILES>
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H16F17N2O2S/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h32H,4-6H2,1-3H3/q+1

>  <MOLECULAR_FORMULA>
C14H16F17N2O2S

>  <AVERAGE_MASS>
599.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.065554128

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)-1,2-propenoxide
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.0804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    3.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    1.6791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    0.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    3.2254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    1.7516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    0.3624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    3.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    1.8241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    0.4349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    3.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    1.8966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8520    0.5074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8520    3.4428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137    1.9690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861    0.5798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861    3.5153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8599    2.0415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    3.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3941    2.1140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1793    3.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5201    4.2280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2517    4.9890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)-1,2-propenoxide

>  <INPUT>
DTXSID50880415

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880415

>  <PREFERRED_NAME>
3-(Perfluorooctyl)-1,2-propenoxide

>  <CASRN>
38565-53-6

>  <INCHIKEY>
HMXSIEIEXLGIET-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

>  <INCHI_STRING>
InChI=1/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C11H5F17O

>  <AVERAGE_MASS>
476.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
57

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
476.006893552

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)-1-propene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.9794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -3.2139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -3.8737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110   -3.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -1.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732   -3.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607   -2.5967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -5.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -4.6187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229   -3.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8649   -5.8532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -5.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6851   -3.9163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377   -6.5130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2598   -5.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6219   -5.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9841   -5.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)-1-propene

>  <INPUT>
DTXSID80454860

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80454860

>  <PREFERRED_NAME>
3-(Perfluorooctyl)-1-propene

>  <CASRN>
61589-64-8

>  <INCHIKEY>
IGZCYJHKCGTUQB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C11H5F17/c1-2-3-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C11H5F17

>  <AVERAGE_MASS>
460.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.011978932

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)-2-hydroxypropyl acrylate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.8966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.5896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -3.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388   -0.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981   -2.7720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883   -1.4225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -3.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476   -3.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5379   -2.1155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -4.6686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971   -4.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874   -2.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041   -5.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4466   -4.8510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2369   -3.5015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7536   -6.0546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7961   -5.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5864   -4.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032   -6.7598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1457   -6.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4952   -5.4589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5681   -3.9027   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8447   -6.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1942   -5.3616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5437   -6.0546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6167   -7.4649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8933   -5.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2428   -5.9573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)-2-hydroxypropyl acrylate

>  <INPUT>
DTXSID50379975

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379975

>  <PREFERRED_NAME>
3-(Perfluorooctyl)-2-hydroxypropyl acrylate

>  <CASRN>
76962-34-0

>  <INCHIKEY>
DAEIFBGPFDVHNR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2

>  <MOLECULAR_FORMULA>
C14H9F17O3

>  <AVERAGE_MASS>
548.196

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.028022921

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)propanol
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.5500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -1.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -3.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -0.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -2.6350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -1.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -3.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999   -3.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861   -1.9337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -4.5262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599   -3.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -2.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -5.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -4.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3061   -3.2512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798   -5.2699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6661   -3.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211   -6.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2398   -5.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -5.1424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9598   -5.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3198   -5.0149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)propanol

>  <INPUT>
DTXSID10379991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379991

>  <PREFERRED_NAME>
3-(Perfluorooctyl)propanol

>  <CASRN>
1651-41-8

>  <INCHIKEY>
FQTWAKFTSLUFFS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h29H,1-3H2

>  <MOLECULAR_FORMULA>
C11H7F17O

>  <AVERAGE_MASS>
478.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.022543616

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)propyl iodide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.5421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.2602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.6479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -0.9974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    1.0625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    2.4502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.1951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    1.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    3.2524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    0.6071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032    2.6670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    4.0547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754    1.4094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    3.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585    4.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330    2.2116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184    4.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    3.0139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162    5.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760    5.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2482    3.8162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738    6.4615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8336    5.8760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0912    6.6783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058    4.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314    7.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)propyl iodide

>  <INPUT>
DTXSID40457135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40457135

>  <PREFERRED_NAME>
3-(Perfluorooctyl)propyl iodide

>  <CASRN>
200112-75-0

>  <INCHIKEY>
AXUBYTAXJHIPJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-11-iodoundecane

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

>  <INCHI_STRING>
InChI=1S/C11H6F17I/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3H2

>  <MOLECULAR_FORMULA>
C11H6F17I

>  <AVERAGE_MASS>
588.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
587.92427

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorooctyl)propylamine
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.5500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -1.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -3.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -0.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -2.6350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -1.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -3.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999   -3.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861   -1.9337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -4.5262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599   -3.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -2.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -5.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -4.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3061   -3.2512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798   -5.2699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6661   -3.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211   -6.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2398   -5.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -5.1424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9598   -5.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3198   -5.0149   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorooctyl)propylamine

>  <INPUT>
DTXSID20444220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20444220

>  <PREFERRED_NAME>
3-(Perfluorooctyl)propylamine

>  <CASRN>
139175-50-1

>  <INCHIKEY>
CVTWASMMVSOPEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecan-1-amine

>  <SMILES>
NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F17N/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3,29H2

>  <MOLECULAR_FORMULA>
C11H8F17N

>  <AVERAGE_MASS>
477.165

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
477.038528033

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoropentyl)-5-methylpyrazole
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -1.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.8505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -2.8505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -4.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -4.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -4.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -5.8524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -5.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -5.7767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -7.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -7.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -7.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -8.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -9.5858   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -9.5858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496  -10.9733   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387  -10.9733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460  -12.1337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoropentyl)-5-methylpyrazole

>  <INPUT>
DTXSID70380003

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70380003

>  <PREFERRED_NAME>
3-(Perfluoropentyl)-5-methylpyrazole

>  <CASRN>
82633-43-0

>  <INCHIKEY>
ADTJLQBSULGRRY-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Methyl-3-(undecafluoropentyl)-1H-pyrazole

>  <SMILES>
CC1=CC(=NN1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C9H5F11N2

>  <AVERAGE_MASS>
350.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.027707962

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoropropyl)-2-iodopropanol acetate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.7428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.4455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    4.1142   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    5.4856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    1.0255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -0.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -1.0008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    6.8570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    5.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.1977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.7173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.2239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -1.4208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -2.9281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -3.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoropropyl)-2-iodopropanol acetate

>  <INPUT>
DTXSID00896985

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896985

>  <PREFERRED_NAME>
3-(Perfluoropropyl)-2-iodopropanol acetate

>  <CASRN>
3108-05-2

>  <INCHIKEY>
TYWLMXXVTNXETF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-2-iodohexyl acetate

>  <SMILES>
CC(=O)OCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H8F7IO2/c1-4(17)18-3-5(16)2-6(9,10)7(11,12)8(13,14)15/h5H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H8F7IO2

>  <AVERAGE_MASS>
396.043

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.94572

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoropropyl)-2-propanone
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.8465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    2.2306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    1.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    3.0771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    2.5280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    3.3745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.7110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    1.2697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    3.5575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoropropyl)-2-propanone

>  <INPUT>
DTXSID80382139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382139

>  <PREFERRED_NAME>
3-(Perfluoropropyl)-2-propanone

>  <CASRN>
136909-72-3

>  <INCHIKEY>
HXAYZDVVQAKLDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexan-2-one

>  <SMILES>
CC(=O)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O/c1-3(14)2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluoropropyl)propanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    0.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    2.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    3.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.1547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    3.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    2.5490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.3551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    2.6797   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluoropropyl)propanol

>  <INPUT>
DTXSID60379269

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379269

>  <PREFERRED_NAME>
3-(Perfluoropropyl)propanol

>  <CASRN>
679-02-7

>  <INCHIKEY>
VACKBPFJJWRSAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H7F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h14H,1-3H2

>  <MOLECULAR_FORMULA>
C6H7F7O

>  <AVERAGE_MASS>
228.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Perfluorotetradecyl)-2-hydroxypropyl dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.6579   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.1007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.2651   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    0.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -0.5440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -2.0369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.2783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -0.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -1.5182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -1.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    0.4048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    1.7459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    1.8091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -0.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -1.5688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -1.5688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024    0.5187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    1.9357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235    1.9357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8549   -0.1898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199   -1.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5760   -1.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074    0.6452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2724    2.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285    2.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3599   -0.0506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249   -1.3031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720   -1.0627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123    0.7844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7774    2.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3335    2.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8648    0.0633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0298   -1.1892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8769   -0.9362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1173    0.8982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384    2.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2823    2.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3698    0.1898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5348   -1.0627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3819   -0.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6223    1.0248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8000    2.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4193    2.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8748    0.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0398   -0.9489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5959   -0.9489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1273    1.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3797    0.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0514    2.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3797    1.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Perfluorotetradecyl)-2-hydroxypropyl dihydrogen phosphate

>  <INPUT>
DTXSID50881169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881169

>  <PREFERRED_NAME>
3-(Perfluorotetradecyl)-2-hydroxypropyl dihydrogen phosphate

>  <CASRN>
94200-43-8

>  <INCHIKEY>
OPYLRJAHXRPJLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Nonacosafluoro-2-hydroxyheptadecyl dihydrogen phosphate

>  <SMILES>
OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H8F29O5P/c18-4(19,1-3(47)2-51-52(48,49)50)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3,47H,1-2H2,(H2,48,49,50)

>  <MOLECULAR_FORMULA>
C17H8F29O5P

>  <AVERAGE_MASS>
874.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
873.964627083

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Tridecafluorohexyl)aniline
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.3823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -1.3823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -4.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -4.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -5.8310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -5.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -5.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -7.2887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -7.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -7.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -8.7464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -8.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -8.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278  -10.2042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163  -10.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227  -10.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409  -12.3782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981  -12.3782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850  -13.0945   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540  -13.0945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Tridecafluorohexyl)aniline

>  <INPUT>
DTXSID10895722

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895722

>  <PREFERRED_NAME>
3-(Tridecafluorohexyl)aniline

>  <CASRN>
119534-79-1

>  <INCHIKEY>
QSHAXUHMVBEXQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Tridecafluorohexyl)aniline

>  <SMILES>
NC1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2

>  <MOLECULAR_FORMULA>
C12H6F13N

>  <AVERAGE_MASS>
411.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Tridecafluorohexyl)oxan-2-ol
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -4.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -5.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -5.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -7.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -7.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -8.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -8.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254  -10.1571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138  -10.8700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130  -10.8700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889  -12.3211   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023  -10.0570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379  -12.3211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505  -13.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Tridecafluorohexyl)oxan-2-ol

>  <INPUT>
DTXSID70896018

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896018

>  <PREFERRED_NAME>
3-(Tridecafluorohexyl)oxan-2-ol

>  <CASRN>
169213-94-9

>  <INCHIKEY>
YEMOXYUOUXISBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Tridecafluorohexyl)oxan-2-ol

>  <SMILES>
OC1OCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H9F13O2/c12-6(13,4-2-1-3-26-5(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5,25H,1-3H2

>  <MOLECULAR_FORMULA>
C11H9F13O2

>  <AVERAGE_MASS>
420.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Tridecafluorohexyl)pyridin-4-amine
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -4.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -5.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -5.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126  -10.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126  -10.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003  -10.0633   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877  -12.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375  -12.3260   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501  -13.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Tridecafluorohexyl)pyridin-4-amine

>  <INPUT>
DTXSID20566779

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20566779

>  <PREFERRED_NAME>
3-(Tridecafluorohexyl)pyridin-4-amine

>  <CASRN>
143094-26-2

>  <INCHIKEY>
FYNRUUHZYNMDNP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Tridecafluorohexyl)pyridin-4-amine

>  <SMILES>
NC1=C(C=NC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F13N2/c12-6(13,4-3-26-2-1-5(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-3H,(H2,25,26)

>  <MOLECULAR_FORMULA>
C11H5F13N2

>  <AVERAGE_MASS>
412.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.024514288

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Tridecafluorohexyl)thiophene
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    1.5361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    3.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    3.9842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    3.9842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    5.4483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    5.5203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    5.5203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    6.9844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    7.0564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    7.0564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    8.5205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    8.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    8.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   10.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   10.1286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   10.1286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   11.5926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   13.1287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   11.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   11.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Tridecafluorohexyl)thiophene

>  <INPUT>
DTXSID70560929

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70560929

>  <PREFERRED_NAME>
3-(Tridecafluorohexyl)thiophene

>  <CASRN>
128032-23-5

>  <INCHIKEY>
LETXBCZWFVRELS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Tridecafluorohexyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CSC=C1

>  <INCHI_STRING>
InChI=1S/C10H3F13S/c11-5(12,4-1-2-24-3-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H

>  <MOLECULAR_FORMULA>
C10H3F13S

>  <AVERAGE_MASS>
402.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.97478739

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Trifluoromethyl)perfluorohexane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -3.4021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -5.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -5.7285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -5.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -4.1275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -7.1793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -8.0549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -7.1793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253  -10.1561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -8.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -8.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Trifluoromethyl)perfluorohexane

>  <INPUT>
DTXSID10880158

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880158

>  <PREFERRED_NAME>
3-(Trifluoromethyl)perfluorohexane

>  <CASRN>
558-69-0

>  <INCHIKEY>
CPMLSIADGFUFBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,5,5,6,6,6-Tridecafluoro-4-(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1/C7F16/c8-1(5(15,16)17,3(11,12)6(18,19)20)2(9,10)4(13,14)7(21,22)23

>  <MOLECULAR_FORMULA>
C7F16

>  <AVERAGE_MASS>
388.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
3-(Trifluorosilyl)propyl nonafluoropentanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    0.3888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330   -0.2630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -1.7041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    0.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    1.9671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261    1.4296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    2.8134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    0.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727    2.2759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264    3.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246    1.0293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659    3.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941    1.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    4.5060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
3-(Trifluorosilyl)propyl nonafluoropentanoate

>  <INPUT>
DTXSID80535320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80535320

>  <PREFERRED_NAME>
3-(Trifluorosilyl)propyl nonafluoropentanoate

>  <CASRN>
92916-37-5

>  <INCHIKEY>
CLXSAWNWJGANHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Trifluorosilyl)propyl nonafluoropentanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCC[Si](F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F12O2Si/c9-5(10,4(21)22-2-1-3-23(18,19)20)6(11,12)7(13,14)8(15,16)17/h1-3H2

>  <MOLECULAR_FORMULA>
C8H6F12O2Si

>  <AVERAGE_MASS>
390.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.994543924

>  <MOL_FILE>
MOL_FILE

$$$$
3-([(Perfluorooctyl)sulfonyl]{3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propyl}amino)-1-propanesulfonate
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5933   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4440   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    0.0747   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.1577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -2.3900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.7427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.2946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    4.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -3.6223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    1.8174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.2199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.2987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    5.6015   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -4.8547   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    1.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -1.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    0.3734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    4.8920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    6.9832   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    6.4106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.0456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -6.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -5.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.9668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    0.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -4.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5890    2.0414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5890   -0.9958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    0.5228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -3.9460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330    2.1161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   -0.9211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5516    0.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769    2.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   -0.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9956    0.6722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  CHG  2  22   1  28  -1
M  END
>  <Molecule Name>
3-([(Perfluorooctyl)sulfonyl]{3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propyl}amino)-1-propanesulfonate

>  <INPUT>
DTXSID70880598

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880598

>  <PREFERRED_NAME>
3-([(Perfluorooctyl)sulfonyl]{3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propyl}amino)-1-propanesulfonate

>  <CASRN>
68298-11-3

>  <INCHIKEY>
FZCRAUGJBWCZQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl){3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propyl}amino]propane-1-sulfonate

>  <SMILES>
C[N+](C)(CCO)CCCN(CCCS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H23F17N2O6S2/c1-37(2,8-9-38)7-3-5-36(6-4-10-44(39,40)41)45(42,43)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h38H,3-10H2,1-2H3

>  <MOLECULAR_FORMULA>
C18H23F17N2O6S2

>  <AVERAGE_MASS>
750.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
750.072607588

>  <MOL_FILE>
MOL_FILE

$$$$
3-(tert-Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -2.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -0.4337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.1932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -3.6182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.3630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -3.6182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.3630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -4.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -0.5576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -2.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -4.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -2.0817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    0.2478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.7967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    0.8302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -3.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -2.6889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -3.3208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -3.5315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -5.7866   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(tert-Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID40896409

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896409

>  <PREFERRED_NAME>
3-(tert-Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-81-2

>  <INCHIKEY>
ISKZCAFAIREMLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(tert-Butylsulfanyl)-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC1=C(SC(C)(C)C)C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H17F7O2S/c1-5-8-9(12(24)25)6-7-10(11(8)26-13(2,3)4)14(17,15(18,19)20)16(21,22)23/h6-7H,5H2,1-4H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O2S

>  <AVERAGE_MASS>
406.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.083748102

>  <MOL_FILE>
MOL_FILE

$$$$
3-(tert-Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    1.6068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -0.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.6091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.3472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -3.6091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.3472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -4.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.5438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -2.5832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -4.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    0.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -1.7798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    0.8405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -3.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -2.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -3.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -3.5103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -5.7721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-(tert-Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID00896400

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896400

>  <PREFERRED_NAME>
3-(tert-Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-16-3

>  <INCHIKEY>
CYBKWPNQAIVNCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(tert-Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CC1=C(SC(C)(C)C)C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H15F7O2S/c1-7-8(11(23)24)5-6-9(10(7)25-12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
3-({3-[(2-Hydroxyethyl)(dimethyl)azaniumyl]propyl}[(perfluorohexyl)sulfonyl]amino)-1-propanesulfonate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.5911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.4420   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.0373   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    0.1119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.3922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    1.7030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.3301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.2238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    2.7845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -2.4240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.2182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    4.1395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -3.6795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.9268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.1063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    0.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    5.5441   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -4.8853   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    2.0386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -0.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099    0.5594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    4.8604   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    6.9488   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    6.3397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -4.0524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -6.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -5.6187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    2.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -0.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    0.6713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -4.7361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399    2.2624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   -0.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    0.7831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.9033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  CHG  2  22   1  28  -1
M  END
>  <Molecule Name>
3-({3-[(2-Hydroxyethyl)(dimethyl)azaniumyl]propyl}[(perfluorohexyl)sulfonyl]amino)-1-propanesulfonate

>  <INPUT>
DTXSID70880417

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880417

>  <PREFERRED_NAME>
3-({3-[(2-Hydroxyethyl)(dimethyl)azaniumyl]propyl}[(perfluorohexyl)sulfonyl]amino)-1-propanesulfonate

>  <CASRN>
38850-58-7

>  <INCHIKEY>
WYFODDRZFDBDDF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[{3-[(2-Hydroxyethyl)(dimethyl)azaniumyl]propyl}(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]propane-1-sulfonate

>  <SMILES>
C[N+](C)(CCO)CCCN(CCCS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H23F13N2O6S2/c1-31(2,8-9-32)7-3-5-30(6-4-10-38(33,34)35)39(36,37)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h32H,3-10H2,1-2H3

>  <MOLECULAR_FORMULA>
C16H23F13N2O6S2

>  <AVERAGE_MASS>
650.47

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.078994936

>  <MOL_FILE>
MOL_FILE

$$$$
3-Acetyl-5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -2.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -4.3265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -4.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -4.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -5.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -5.6941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -5.6941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -7.2108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -7.9195   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -7.9195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -9.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -7.1113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076  -10.0703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968  -10.0703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -5.5200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -7.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
3-Acetyl-5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione

>  <INPUT>
DTXSID50895625

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895625

>  <PREFERRED_NAME>
3-Acetyl-5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione

>  <CASRN>
120110-91-0

>  <INCHIKEY>
HVLNFEAJGJQHFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Acetyl-5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione

>  <SMILES>
CC(=O)C(C(C)=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F9O3/c1-3(20)5(4(2)21)6(22)7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,1-2H3

>  <MOLECULAR_FORMULA>
C10H7F9O3

>  <AVERAGE_MASS>
346.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.025147552

>  <MOL_FILE>
MOL_FILE

$$$$
3-Amino-4,4,5,5,6,6,6-heptafluorohexanoic acid
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -2.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -4.2902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -6.5482   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -6.5482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -8.0034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -8.7309   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -8.7309   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
3-Amino-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <INPUT>
DTXSID10895525

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895525

>  <PREFERRED_NAME>
3-Amino-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <CASRN>
150618-42-1

>  <INCHIKEY>
ZYTPQABOCYJUBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Amino-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <SMILES>
NC(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H6F7NO2/c7-4(8,2(14)1-3(15)16)5(9,10)6(11,12)13/h2H,1,14H2,(H,15,16)

>  <MOLECULAR_FORMULA>
C6H6F7NO2

>  <AVERAGE_MASS>
257.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
257.028675578

>  <MOL_FILE>
MOL_FILE

$$$$
3-Azido-2,3,3-trifluoro-2-(heptafluoropropoxy)propanoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -1.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.2980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    0.2247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -1.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    0.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.8222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    2.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    1.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    4.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398    3.4448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    5.6165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    4.0938   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    5.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.2092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    4.2561   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    3.5446   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467    2.8207   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
>  <Molecule Name>
3-Azido-2,3,3-trifluoro-2-(heptafluoropropoxy)propanoic acid

>  <INPUT>
DTXSID50536985

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50536985

>  <PREFERRED_NAME>
3-Azido-2,3,3-trifluoro-2-(heptafluoropropoxy)propanoic acid

>  <CASRN>
95906-13-1

>  <INCHIKEY>
PFAQTZDSOYJCLX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Azido-2,3,3-trifluoro-2-(heptafluoropropoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)N=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C6HF10N3O3/c7-2(1(20)21,5(13,14)18-19-17)22-6(15,16)3(8,9)4(10,11)12/h(H,20,21)

>  <MOLECULAR_FORMULA>
C6HF10N3O3

>  <AVERAGE_MASS>
353.076

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
352.985822534

>  <MOL_FILE>
MOL_FILE

$$$$
3-Benzamido-2,6-difluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -0.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -2.1354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -2.8472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.8472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    1.6568   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -0.6259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -4.2708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -2.0495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -4.2708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -4.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    1.7427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    4.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -6.4062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -4.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.8231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    4.8231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -7.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -7.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -4.8967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -2.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    6.3939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    6.3939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -6.3080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    7.1916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -7.0075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1794   -7.7071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -8.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -5.6453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -9.4375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -7.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -8.9343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4125   -4.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -4.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -6.3448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  8 10  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
3-Benzamido-2,6-difluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID30896458

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896458

>  <PREFERRED_NAME>
3-Benzamido-2,6-difluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-36-6

>  <INCHIKEY>
QTMIWUZXJQMUTP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Benzamido-2,6-difluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(F)C(NC(=O)C2=CC=CC=C2)=CC=C1F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17F9N2O2/c1-12-10-15(23(28,24(29,30)31)25(32,33)34)11-13(2)20(12)36-22(38)18-16(26)8-9-17(19(18)27)35-21(37)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,35,37)(H,36,38)

>  <MOLECULAR_FORMULA>
C25H17F9N2O2

>  <AVERAGE_MASS>
548.409

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.114631262

>  <MOL_FILE>
MOL_FILE

$$$$
3-Benzamido-N-(2,2,3,3,4,4,4-heptafluorobutyl)benzamide
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    3.1148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    4.6722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    4.7452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    4.7452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    6.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    7.0083   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    8.5657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    9.3566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    9.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   10.9140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    8.6631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   11.7049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    9.4539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   13.2623   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   11.0113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   14.0531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   13.3596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   15.6105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   16.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   16.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   17.9466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   17.9466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   18.7375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-Benzamido-N-(2,2,3,3,4,4,4-heptafluorobutyl)benzamide

>  <INPUT>
DTXSID50846778

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50846778

>  <PREFERRED_NAME>
3-Benzamido-N-(2,2,3,3,4,4,4-heptafluorobutyl)benzamide

>  <CASRN>
917920-92-4

>  <INCHIKEY>
UFNWGGMBQYWKGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Benzamido-N-(2,2,3,3,4,4,4-heptafluorobutyl)benzamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CNC(=O)C1=CC(NC(=O)C2=CC=CC=C2)=CC=C1

>  <INCHI_STRING>
InChI=1S/C18H13F7N2O2/c19-16(20,17(21,22)18(23,24)25)10-26-14(28)12-7-4-8-13(9-12)27-15(29)11-5-2-1-3-6-11/h1-9H,10H2,(H,26,28)(H,27,29)

>  <MOLECULAR_FORMULA>
C18H13F7N2O2

>  <AVERAGE_MASS>
422.303

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.086524808

>  <MOL_FILE>
MOL_FILE

$$$$
3-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.8978   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    3.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    4.7470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    6.3212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    4.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    4.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    6.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    3.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
3-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <INPUT>
DTXSID10896350

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896350

>  <PREFERRED_NAME>
3-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <CASRN>
1816285-38-7

>  <INCHIKEY>
SHNGPLQIBLIMHR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

>  <SMILES>
FC(F)(F)C(F)(C1=CN=CC(Br)=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3BrF7N/c9-5-1-4(2-17-3-5)6(10,7(11,12)13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3BrF7N

>  <AVERAGE_MASS>
326.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.933709

>  <MOL_FILE>
MOL_FILE

$$$$
3-Chloro-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    1.3691   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    0.7059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    2.7381   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.1606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    1.4974   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    4.1072   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    2.2889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    0.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    2.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    4.8987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    5.4763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    3.4441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.2889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    3.6580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    3.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    4.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    1.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    3.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    5.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    2.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    4.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    6.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    3.4227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    5.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674    4.2142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    6.8240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    6.2464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    7.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    5.0057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    7.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
3-Chloro-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane

>  <INPUT>
DTXSID50241204

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50241204

>  <PREFERRED_NAME>
3-Chloro-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane

>  <CASRN>
94237-06-6

>  <INCHIKEY>
YFBVNTASMGOUJT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Chloro-1,1,1,5,5,5-hexamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <SMILES>
C[Si](C)(C)O[Si](Cl)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)C

>  <INCHI_STRING>
InChI=1S/C14H22ClF13O2Si3/c1-31(2,3)29-33(15,30-32(4,5)6)8-7-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h7-8H2,1-6H3

>  <MOLECULAR_FORMULA>
C14H22ClF13O2Si3

>  <AVERAGE_MASS>
589.01

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
588.0408534

>  <MOL_FILE>
MOL_FILE

$$$$
3-Chloro-1,1,3,5,5-pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    1.3721   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    0.7075   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    2.1654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    2.7443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    1.5008   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.5008   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    2.8729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.2573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386    1.6294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.6294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821    2.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961    0.9648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889    3.7948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    1.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256    3.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9893    2.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -0.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    4.5881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    1.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3691    4.0092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3615    1.6723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -0.9433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9403   -0.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    5.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445    2.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126    4.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7336    1.0077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -1.6080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -1.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8194    6.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    3.5590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8561    5.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1057    0.3430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6479   -2.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6846   -1.6937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208    4.3523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    6.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996    6.3890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4779   -0.3216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0093   -2.9372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0568   -2.3584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3431    7.1823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750    5.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    7.7612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4289   -3.0230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8500   -0.9862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3814   -3.6019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
M  END
>  <Molecule Name>
3-Chloro-1,1,3,5,5-pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <INPUT>
DTXSID00672862

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00672862

>  <PREFERRED_NAME>
3-Chloro-1,1,3,5,5-pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <CASRN>
521069-01-2

>  <INCHIKEY>
OYYHZXTWPXQWOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Chloro-1,1,3,5,5-pentamethyl-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)trisiloxane

>  <SMILES>
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(Cl)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H23ClF26O2Si3/c1-51(2,8-6-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)49-53(5,22)50-52(3,4)9-7-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h6-9H2,1-5H3

>  <MOLECULAR_FORMULA>
C21H23ClF26O2Si3

>  <AVERAGE_MASS>
921.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
920.0279195

>  <MOL_FILE>
MOL_FILE

$$$$
3-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2(1H)-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -2.1284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -2.1284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.2770   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -3.5780   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.5780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -4.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -4.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -4.9241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -5.4993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.4611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -3.5205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -2.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -6.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -4.6480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -6.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Molecule Name>
3-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2(1H)-one

>  <INPUT>
DTXSID90896378

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896378

>  <PREFERRED_NAME>
3-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2(1H)-one

>  <CASRN>
1771743-43-1

>  <INCHIKEY>
YXTGUYDNPREZFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2(1H)-one

>  <SMILES>
FC(F)(F)C(F)(C1=CNC(=O)C(Cl)=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3ClF7NO/c9-4-1-3(2-17-5(4)18)6(10,7(11,12)13)8(14,15)16/h1-2H,(H,17,18)

>  <MOLECULAR_FORMULA>
C8H3ClF7NO

>  <AVERAGE_MASS>
297.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.9791386

>  <MOL_FILE>
MOL_FILE

$$$$
3-Ethenyl-1,1,2-trifluoro-2-(1,1,2,2-tetrafluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethoxy)cyclobutane
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    1.6253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.9582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.9582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -1.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.2911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    3.1050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.6616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    3.6993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    3.8084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    5.3609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    2.4015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857    3.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    5.4701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    2.5106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    4.0267   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5144    5.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    6.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849    4.7302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3027    6.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777    7.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6733    6.1008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0790    8.1384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6315    8.2475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1839    8.3567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6678    9.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7406    6.8406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Molecule Name>
3-Ethenyl-1,1,2-trifluoro-2-(1,1,2,2-tetrafluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethoxy)cyclobutane

>  <INPUT>
DTXSID40896484

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896484

>  <PREFERRED_NAME>
3-Ethenyl-1,1,2-trifluoro-2-(1,1,2,2-tetrafluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethoxy)cyclobutane

>  <CASRN>
709620-35-9

>  <INCHIKEY>
AQKWQSJDJXDALR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Ethenyl-1,1,2-trifluoro-2-(1,1,2,2-tetrafluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethoxy)cyclobutane

>  <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)C(CC1(F)F)C=C

>  <INCHI_STRING>
InChI=1/C13H6F18O4/c1-2-4-3-5(14,15)6(4,16)32-7(17,18)8(19,20)33-9(21,22)10(23,24)34-11(25,26)12(27,28)35-13(29,30)31/h2,4H,1,3H2

>  <MOLECULAR_FORMULA>
C13H6F18O4

>  <AVERAGE_MASS>
568.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
567.997865607

>  <MOL_FILE>
MOL_FILE

$$$$
3-Ethoxyperfluoro(2-methylhexane)
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -0.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.9864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    2.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    3.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    1.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.2086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    4.5907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    1.9745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    4.0107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    2.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    5.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    4.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -0.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    6.7750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    6.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    5.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    3.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907    6.3924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    5.6150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Molecule Name>
3-Ethoxyperfluoro(2-methylhexane)

>  <INPUT>
DTXSID90870315

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90870315

>  <PREFERRED_NAME>
3-Ethoxyperfluoro(2-methylhexane)

>  <CASRN>
297730-93-9

>  <INCHIKEY>
HHBBIOLEJRWIGU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane

>  <SMILES>
CCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3

>  <MOLECULAR_FORMULA>
C9H5F15O

>  <AVERAGE_MASS>
414.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.010087226

>  <MOL_FILE>
MOL_FILE

$$$$
3-Fluoro-4-{(E)-[4'-(heptafluoropropyl)[1,1'-biphenyl]-4-yl]diazenyl}phenol
Actelion Java MolfileCreator 1.0

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.3999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -2.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -2.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -1.3154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -3.4998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -3.4998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -2.0154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   -4.1877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -4.1877   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.2310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -1.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031    0.3138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.1465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    1.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1823    0.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5219    1.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8614    0.4827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5943    2.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2010    1.2672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9339    3.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2734    2.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6130    3.5963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9131    4.9359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3975    2.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9526    4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2526    5.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7370    3.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2922    5.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6318    5.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6043    6.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0766    3.9705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
3-Fluoro-4-{(E)-[4'-(heptafluoropropyl)[1,1'-biphenyl]-4-yl]diazenyl}phenol

>  <INPUT>
DTXSID30896731

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896731

>  <PREFERRED_NAME>
3-Fluoro-4-{(E)-[4'-(heptafluoropropyl)[1,1'-biphenyl]-4-yl]diazenyl}phenol

>  <CASRN>
113448-90-1

>  <INCHIKEY>
BGKKRNFDWGTOGR-NVQSTNCTSA-N

>  <IUPAC_NAME>
3-Fluoro-4-{(E)-[4'-(heptafluoropropyl)[1,1'-biphenyl]-4-yl]diazenyl}phenol

>  <SMILES>
OC1=CC=C(\N=N\C2=CC=C(C=C2)C2=CC=C(C=C2)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1

>  <INCHI_STRING>
InChI=1S/C21H12F8N2O/c22-17-11-16(32)9-10-18(17)31-30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)19(23,24)20(25,26)21(27,28)29/h1-11,32H/b31-30+

>  <MOLECULAR_FORMULA>
C21H12F8N2O

>  <AVERAGE_MASS>
460.327

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.082188318

>  <MOL_FILE>
MOL_FILE

$$$$
3-Methoxyperfluoro(2-methylpentane)
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    1.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    3.1001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    1.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    1.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.4117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    3.2454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.8407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    3.3907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.5570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.2282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.9445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    5.3282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    2.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    5.2313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    6.8783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    4.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    1.3321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-Methoxyperfluoro(2-methylpentane)

>  <INPUT>
DTXSID20881338

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881338

>  <PREFERRED_NAME>
3-Methoxyperfluoro(2-methylpentane)

>  <CASRN>
132182-92-4

>  <INCHIKEY>
QKAGYSDHEJITFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,5,5,5-Decafluoro-3-methoxy-4-(trifluoromethyl)pentane

>  <SMILES>
COC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H3F13O/c1-21-4(11,3(9,10)7(18,19)20)2(8,5(12,13)14)6(15,16)17/h1H3

>  <MOLECULAR_FORMULA>
C7H3F13O

>  <AVERAGE_MASS>
350.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
3-Methyl-3-[[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl]-oxetane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.4970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.4970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.0705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.9753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.2617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -2.5361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -1.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -3.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -3.9507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -4.8555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -2.9566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -4.5114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -5.9260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -6.4867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -7.9651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -8.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660   -8.3856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -6.8308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -9.4816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -6.7544   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
3-Methyl-3-[[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl]-oxetane

>  <INPUT>
DTXSID30889183

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30889183

>  <PREFERRED_NAME>
3-Methyl-3-[[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl]-oxetane

>  <CASRN>
475678-78-5

>  <INCHIKEY>
DTJCOUKHJQCCKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Methyl-3-{[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl}oxetane

>  <SMILES>
CC1(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1

>  <INCHI_STRING>
InChI=1S/C11H13F9O2/c1-7(5-22-6-7)4-21-3-2-8(12,13)9(14,15)10(16,17)11(18,19)20/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C11H13F9O2

>  <AVERAGE_MASS>
348.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.077183126

>  <MOL_FILE>
MOL_FILE

$$$$
3-Methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.3446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.1199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.6892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.0339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    3.4645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    5.0151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    2.7619   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.5815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    5.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    5.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.5656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -0.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    6.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    6.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    8.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -1.5263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    9.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    8.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    8.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419   -2.2168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -3.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865   -1.4415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
3-Methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID90896510

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896510

>  <PREFERRED_NAME>
3-Methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
183873-56-5

>  <INCHIKEY>
AXCQVYBSRFQQRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CC(C)CCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H11F11O3/c1-5(2)3-4-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H11F11O3

>  <AVERAGE_MASS>
400.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.053254007

>  <MOL_FILE>
MOL_FILE

$$$$
3-Methylbutyl heptadecafluorononanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -0.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    0.7179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -1.3012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -2.5239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -1.9406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -3.1633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.5833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -3.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.2339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -3.2419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248   -4.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -1.8845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -3.9037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933   -5.1264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -2.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012   -4.5431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8618   -5.7658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313   -3.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8585   -5.1825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2079   -6.4052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6886   -3.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2159   -5.8331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2832   -7.2465   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5732   -4.9918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9305   -5.6424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2878   -4.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6451   -5.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0024   -4.6104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7124   -6.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
3-Methylbutyl heptadecafluorononanoate

>  <INPUT>
DTXSID40895937

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895937

>  <PREFERRED_NAME>
3-Methylbutyl heptadecafluorononanoate

>  <CASRN>
117374-32-0

>  <INCHIKEY>
AFQCXIHNDWCQHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Methylbutyl heptadecafluorononanoate

>  <SMILES>
CC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F17O2/c1-5(2)3-4-33-6(32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H11F17O2

>  <AVERAGE_MASS>
534.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
534.048758365

>  <MOL_FILE>
MOL_FILE

$$$$
3-Nitrophenyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -1.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.8319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -2.8319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -4.2855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -4.2855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -5.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -6.5410   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -6.5410   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -7.9945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -8.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -8.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329  -10.1623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015  -10.1623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238  -10.8766   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924  -10.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147  -10.0621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990  -12.3301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  19   1  22  -1
M  END
>  <Molecule Name>
3-Nitrophenyl heptafluorobutanoate

>  <INPUT>
DTXSID30850994

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30850994

>  <PREFERRED_NAME>
3-Nitrophenyl heptafluorobutanoate

>  <CASRN>
52512-15-9

>  <INCHIKEY>
AVFHBJSMSJZVFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Nitrophenyl heptafluorobutanoate

>  <SMILES>
[O-][N+](=O)C1=CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H4F7NO4/c11-8(12,9(13,14)10(15,16)17)7(19)22-6-3-1-2-5(4-6)18(20)21/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F7NO4

>  <AVERAGE_MASS>
335.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.002854754

>  <MOL_FILE>
MOL_FILE

$$$$
3-Perfluoroheptene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.2395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -1.1712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -2.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -2.4107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -3.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -1.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -3.7184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.4435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.0461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -4.9578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -4.3779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.8769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.9324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    2.4334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    2.9565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    4.3324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    2.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    3.7980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-Perfluoroheptene

>  <INPUT>
DTXSID70895283

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895283

>  <PREFERRED_NAME>
3-Perfluoroheptene

>  <CASRN>
71039-88-8

>  <INCHIKEY>
UAEWLONMSWUOCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,5,5,6,6,7,7,7-Tetradecafluorohept-3-ene

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

>  <INCHI_STRING>
InChI=1S/C7F14/c8-1(2(9)4(12,13)6(16,17)18)3(10,11)5(14,15)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14

>  <AVERAGE_MASS>
350.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
3-Phenyl-5-(tridecafluorohexyl)-1,2,4-oxadiazole
Actelion Java MolfileCreator 1.0

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -1.3922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -1.3922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.9363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -2.8604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.8604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -4.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -4.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -4.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -5.8727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -5.7967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -5.7967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -7.3408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -7.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -7.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -8.8090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -8.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -8.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316  -10.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479  -11.0872   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328  -11.0872   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302  -12.4794   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633  -12.4794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733  -13.6438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288  -13.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392  -14.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388  -14.5677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492  -16.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048  -15.8967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 23 24  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
3-Phenyl-5-(tridecafluorohexyl)-1,2,4-oxadiazole

>  <INPUT>
DTXSID00896228

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896228

>  <PREFERRED_NAME>
3-Phenyl-5-(tridecafluorohexyl)-1,2,4-oxadiazole

>  <CASRN>
146304-76-9

>  <INCHIKEY>
FTSLLNVJWFPHQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Phenyl-5-(tridecafluorohexyl)-1,2,4-oxadiazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NO1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H5F13N2O/c15-9(16,8-28-7(29-30-8)6-4-2-1-3-5-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5H

>  <MOLECULAR_FORMULA>
C14H5F13N2O

>  <AVERAGE_MASS>
464.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
464.019428908

>  <MOL_FILE>
MOL_FILE

$$$$
3-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.1397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    2.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    2.3720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    1.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    3.7291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    1.9563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    4.5239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    3.9614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    5.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    6.3212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    6.3212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    7.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    7.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    8.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   10.2459   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   11.0407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   10.3438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   12.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   13.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329   13.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   14.9654   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596   14.9654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   15.7602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 19 20  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
3-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-

>  <INPUT>
DTXSID20399867

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20399867

>  <PREFERRED_NAME>
3-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-

>  <CASRN>
62315-07-5

>  <INCHIKEY>
HNVMERIRLUAKLX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[4-(Nonafluorobutoxy)phenyl]pyridine-3-carboxamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC1=CC=C(NC(=O)C2=CN=CC=C2)C=C1

>  <INCHI_STRING>
InChI=1S/C16H9F9N2O2/c17-13(18,15(21,22)23)14(19,20)16(24,25)29-11-5-3-10(4-6-11)27-12(28)9-2-1-7-26-8-9/h1-8H,(H,27,28)

>  <MOLECULAR_FORMULA>
C16H9F9N2O2

>  <AVERAGE_MASS>
432.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.052031005

>  <MOL_FILE>
MOL_FILE

$$$$
3-Trifluoromethylperfluoro-2-pentanone
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.5292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.5138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    3.0951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.8902   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    3.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    4.6854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    2.6791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    5.2482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    1.4680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.6638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    3.4743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    4.5509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    6.0433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    6.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    7.9640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    5.9088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    7.4013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
3-Trifluoromethylperfluoro-2-pentanone

>  <INPUT>
DTXSID40881330

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881330

>  <PREFERRED_NAME>
3-Trifluoromethylperfluoro-2-pentanone

>  <CASRN>
93830-92-3

>  <INCHIKEY>
ZCMKVKJEDNRBMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,4,5,5,5-Nonafluoro-3-(trifluoromethyl)pentan-2-one

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

>  <INCHI_STRING>
InChI=1/C6F12O/c7-2(5(13,14)15,1(19)3(8,9)10)4(11,12)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-2-methylprop-1-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.6891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.8584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.8861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.3783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.0363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -2.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.5113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -2.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -3.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    2.2972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2265    1.6080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.8447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-2-methylprop-1-ene

>  <INPUT>
DTXSID70617184

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70617184

>  <PREFERRED_NAME>
3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-2-methylprop-1-ene

>  <CASRN>
38471-83-9

>  <INCHIKEY>
VMDVHHXKJFTLTD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]-2-methylprop-1-ene

>  <SMILES>
CC(=C)COC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c1-4(2)3-15-5(8,6(9,10)11)7(12,13)14/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-3-methyloxetane
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.7029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.6659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -1.9237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -1.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -2.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.7399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -3.3294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -4.2420   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178   -4.9448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918   -6.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -6.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658   -7.8057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -6.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442   -7.7317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-3-methyloxetane

>  <INPUT>
DTXSID00621512

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00621512

>  <PREFERRED_NAME>
3-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-3-methyloxetane

>  <CASRN>
156294-55-2

>  <INCHIKEY>
QZYAQRJJGPOBHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-3-methyloxetane

>  <SMILES>
CC1(COCC(F)(F)C(F)(F)C(F)(F)F)COC1

>  <INCHI_STRING>
InChI=1S/C9H11F7O2/c1-6(2-17-3-6)4-18-5-7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C9H11F7O2

>  <AVERAGE_MASS>
284.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
284.064726735

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)amino]phenol
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.8098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    2.1928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    1.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.0026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    2.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    3.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.1836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.2144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    4.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    4.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    5.4072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    4.8217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    6.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    3.5882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341    5.6315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8676    4.9089   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1010    5.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    7.3135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3345    4.9961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597    8.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5679    5.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850    9.7181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932    7.4007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)amino]phenol

>  <INPUT>
DTXSID00896001

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896001

>  <PREFERRED_NAME>
3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)amino]phenol

>  <CASRN>
1441382-30-4

>  <INCHIKEY>
JUGRINNZISZBSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)amino]phenol

>  <SMILES>
OC1=CC=CC(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C13H8F13NO/c14-8(15,5-27-6-2-1-3-7(28)4-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4,27-28H,5H2

>  <MOLECULAR_FORMULA>
C13H8F13NO

>  <AVERAGE_MASS>
441.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.039830001

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propane-1,2-diol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.4260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    1.6413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.4009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    2.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    3.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    3.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    4.6609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    2.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.0845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    3.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    4.1722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    3.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636    4.2600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    5.8637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040    3.5333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6444    4.3602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propane-1,2-diol

>  <INPUT>
DTXSID90895543

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895543

>  <PREFERRED_NAME>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propane-1,2-diol

>  <CASRN>
135548-22-0

>  <INCHIKEY>
UUPQLJUUKYLIEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propane-1,2-diol

>  <SMILES>
OCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H11F9O3/c10-6(11,1-2-21-4-5(20)3-19)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2

>  <MOLECULAR_FORMULA>
C9H11F9O3

>  <AVERAGE_MASS>
338.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
338.056447681

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propanenitrile
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.8754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    0.6954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.5287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -1.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -3.1819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -0.6111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -2.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -3.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742   -1.2643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7431   -3.2662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917   -2.4865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4404   -3.1398   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7890   -2.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1376   -3.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4862   -2.2337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8349   -1.4540   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Molecule Name>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propanenitrile

>  <INPUT>
DTXSID30895562

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895562

>  <PREFERRED_NAME>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propanenitrile

>  <CASRN>
56300-32-4

>  <INCHIKEY>
GJIJUEIVZGKPPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]propanenitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCCC#N

>  <INCHI_STRING>
InChI=1S/C9H8F9NO/c10-6(11,2-5-20-4-1-3-19)7(12,13)8(14,15)9(16,17)18/h1-2,4-5H2

>  <MOLECULAR_FORMULA>
C9H8F9NO

>  <AVERAGE_MASS>
317.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.046217349

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.8666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -2.5149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.9561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957   -0.6036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -3.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099   -2.6043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -1.2519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -3.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -3.2526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6007   -1.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -4.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -3.9568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9420   -2.6043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665   -5.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4673   -4.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8198   -3.7892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1723   -4.4375   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5247   -3.6103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8772   -4.2586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9443   -5.6670   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2297   -3.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5821   -4.0798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol

>  <INPUT>
DTXSID30563299

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30563299

>  <PREFERRED_NAME>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol

>  <CASRN>
126814-93-5

>  <INCHIKEY>
XYEQEZYFDSQCMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol

>  <SMILES>
OCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F13O3/c12-6(13,1-2-27-4-5(26)3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,1-4H2

>  <MOLECULAR_FORMULA>
C11H11F13O3

>  <AVERAGE_MASS>
438.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.050060333

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]-1-propanol
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.7958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.7958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    0.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.3013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.3226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    1.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    0.2581   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    3.0971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    0.4732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    2.5164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414    3.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    1.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    3.3121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    4.6886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    2.0647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    4.1079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    5.4844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    2.8605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794    4.9037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    6.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462    3.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    5.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311    7.0759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    4.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743    6.4952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    7.2910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6785    7.8717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1410    5.2478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]-1-propanol

>  <INPUT>
DTXSID7073488

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7073488

>  <PREFERRED_NAME>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]-1-propanol

>  <CASRN>
36880-07-6

>  <INCHIKEY>
MQUNHCVXSGLKTJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)sulfanyl]propan-1-ol

>  <SMILES>
OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F17OS/c14-6(15,2-5-32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,1-5H2

>  <MOLECULAR_FORMULA>
C13H11F17OS

>  <AVERAGE_MASS>
538.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.025914919

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(Butan-2-yl)sulfanyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.7103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.7103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -2.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.8660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.8660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -0.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.0561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    3.2897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -4.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    4.8847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    3.3645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    3.3645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    1.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    0.3240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    3.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -5.0218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -5.0218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(Butan-2-yl)sulfanyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <INPUT>
DTXSID70896412

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896412

>  <PREFERRED_NAME>
3-[(Butan-2-yl)sulfanyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <CASRN>
1355554-79-8

>  <INCHIKEY>
NMXPNPXHWNDRTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(Butan-2-yl)sulfanyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
CCC(C)SC1=C(CC)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C16H17F7O2S/c1-4-8(3)26-12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H17F7O2S

>  <AVERAGE_MASS>
406.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.083748102

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(Butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.7093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.7093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.1527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    0.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.1527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -2.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    1.7670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    1.7670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -4.3055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    4.8779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    3.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    3.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    1.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    0.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    3.0611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -5.0147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -5.0147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(Butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <INPUT>
DTXSID40896404

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896404

>  <PREFERRED_NAME>
3-[(Butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <CASRN>
1355554-14-1

>  <INCHIKEY>
DMUDOWYIYPORNE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(Butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

>  <SMILES>
CCC(C)SC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O2S/c1-4-7(2)25-11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(Carboxymethyl)sulfanyl]-4,4,5,5,6,6,6-heptafluorohexanoic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -2.1362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    3.7414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    1.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    3.1734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    1.6670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -2.8400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.8400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    4.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    3.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.2346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    2.4696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157    4.7787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(Carboxymethyl)sulfanyl]-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <INPUT>
DTXSID50301791

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50301791

>  <PREFERRED_NAME>
3-[(Carboxymethyl)sulfanyl]-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <CASRN>
424-55-5

>  <INCHIKEY>
FRXPVVIRFRGXMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(Carboxymethyl)sulfanyl]-4,4,5,5,6,6,6-heptafluorohexanoic acid

>  <SMILES>
OC(=O)CSC(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H7F7O4S/c9-6(10,7(11,12)8(13,14)15)3(1-4(16)17)20-2-5(18)19/h3H,1-2H2,(H,16,17)(H,18,19)

>  <MOLECULAR_FORMULA>
C8H7F7O4S

>  <AVERAGE_MASS>
332.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.99532702

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(Nonafluorobutyl)sulfanyl]propan-1-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.6676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.6676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.9166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.0323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -2.5950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.5384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -0.6353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -3.2625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -2.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8912   -3.3594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097   -1.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -3.9301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Molecule Name>
3-[(Nonafluorobutyl)sulfanyl]propan-1-ol

>  <INPUT>
DTXSID00895498

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895498

>  <PREFERRED_NAME>
3-[(Nonafluorobutyl)sulfanyl]propan-1-ol

>  <CASRN>
875628-33-4

>  <INCHIKEY>
SRUNWUZJMCJMBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(Nonafluorobutyl)sulfanyl]propan-1-ol

>  <SMILES>
OCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F9OS/c8-4(9,6(12,13)14)5(10,11)7(15,16)18-3-1-2-17/h17H,1-3H2

>  <MOLECULAR_FORMULA>
C7H7F9OS

>  <AVERAGE_MASS>
310.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.007389486

>  <MOL_FILE>
MOL_FILE

$$$$
3-[(Perfluorobutane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5680   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.0735   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.7150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    0.2205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    2.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    1.7885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -1.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    0.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    2.9400   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -1.1270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    0.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699    1.5190   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8644    3.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699    4.5079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
>  <Molecule Name>
3-[(Perfluorobutane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide

>  <INPUT>
DTXSID50893565

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893565

>  <PREFERRED_NAME>
3-[(Perfluorobutane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide

>  <CASRN>
178094-76-3

>  <INCHIKEY>
HQIKMYJOLJOSOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dimethyl-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]propan-1-amine N-oxide

>  <SMILES>
C[N+](C)([O-])CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H13F9N2O3S

>  <AVERAGE_MASS>
400.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.050316928

>  <MOL_FILE>
MOL_FILE

$$$$
3-[2,2,3,3,4,4-Hexafluoro-4-(heptafluoropropoxy)butanamido]-N,N-dimethylpropan-1-amine N-oxide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    3.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.6958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    4.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    6.2611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    7.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    5.8453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    8.4134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    7.8508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    6.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    9.2082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    8.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    7.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    9.9909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    9.4283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    8.7191   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   10.9936   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   11.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   13.3538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   14.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   15.7139   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769   17.2792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688   15.7873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   15.7873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
>  <Molecule Name>
3-[2,2,3,3,4,4-Hexafluoro-4-(heptafluoropropoxy)butanamido]-N,N-dimethylpropan-1-amine N-oxide

>  <INPUT>
DTXSID70896553

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896553

>  <PREFERRED_NAME>
3-[2,2,3,3,4,4-Hexafluoro-4-(heptafluoropropoxy)butanamido]-N,N-dimethylpropan-1-amine N-oxide

>  <CASRN>
87112-48-9

>  <INCHIKEY>
FNPQQUYBBRHUFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[2,2,3,3,4,4-Hexafluoro-4-(heptafluoropropoxy)butanamido]-N,N-dimethylpropan-1-amine N-oxide

>  <SMILES>
C[N+](C)([O-])CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F13N2O3/c1-27(2,29)5-3-4-26-6(28)7(13,14)8(15,16)11(22,23)30-12(24,25)9(17,18)10(19,20)21/h3-5H2,1-2H3,(H,26,28)

>  <MOLECULAR_FORMULA>
C12H13F13N2O3

>  <AVERAGE_MASS>
480.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
480.071858406

>  <MOL_FILE>
MOL_FILE

$$$$
3-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propoxy]prop-1-ene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.3684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -1.3684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -2.8115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.8115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -4.3292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -4.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -5.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -6.4938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -5.1130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -7.7254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -7.2154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -8.9570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -8.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -6.9168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -8.6584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -9.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905  -10.8230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713  -11.5321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
3-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propoxy]prop-1-ene

>  <INPUT>
DTXSID10896496

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896496

>  <PREFERRED_NAME>
3-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propoxy]prop-1-ene

>  <CASRN>
119511-16-9

>  <INCHIKEY>
PQMAXQVNXSOWGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propoxy]prop-1-ene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(COCC=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F11O2/c1-2-3-21-4-5(10,7(13,14)15)22-9(19,20)6(11,12)8(16,17)18/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C9H7F11O2

>  <AVERAGE_MASS>
356.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
3-[[3-(Dimethylamino)propyl][(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-1-propanesulfonic acid
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.2245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    1.3718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.6462   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.8503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.1927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -0.3741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.4535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    3.0612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    2.5283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.3855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -4.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    3.9001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    1.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    3.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -0.2608   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -4.8185   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    4.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037    2.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    4.2176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -1.4966   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.0997   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -0.9297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -3.9682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -6.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    5.5894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    2.9818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2084    5.0566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0474    3.8208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    6.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5803    5.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
3-[[3-(Dimethylamino)propyl][(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-1-propanesulfonic acid

>  <INPUT>
DTXSID1068146

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1068146

>  <PREFERRED_NAME>
3-[[3-(Dimethylamino)propyl][(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-1-propanesulfonic acid

>  <CASRN>
38850-60-1

>  <INCHIKEY>
XXEJCEXMBHWWLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-{[3-(Dimethylamino)propyl](1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino}propane-1-sulfonic acid

>  <SMILES>
CN(C)CCCN(CCCS(O)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H19F13N2O5S2/c1-28(2)5-3-6-29(7-4-8-35(30,31)32)36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3-8H2,1-2H3,(H,30,31,32)

>  <MOLECULAR_FORMULA>
C14H19F13N2O5S2

>  <AVERAGE_MASS>
606.41

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
606.052780187

>  <MOL_FILE>
MOL_FILE

$$$$
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic Acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.5098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.4853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -1.5958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.2578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.6817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    1.3134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -0.3437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.2275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -0.4296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.8593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.9329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    2.3691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    2.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516   -0.2087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067    3.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    4.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615    4.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    6.1744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.5173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    6.1744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.5173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic Acid

>  <INPUT>
DTXSID50379718

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379718

>  <PREFERRED_NAME>
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic Acid

>  <CASRN>
20116-32-9

>  <INCHIKEY>
ZRDCDISSPANBPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid

>  <SMILES>
CC1CC(CC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(O)=O)C(O)=O

>  <INCHI_STRING>
InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)

>  <MOLECULAR_FORMULA>
C13H13F9O4

>  <AVERAGE_MASS>
404.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.067012366

>  <MOL_FILE>
MOL_FILE

$$$$
3-{[3-(Dimethylamino)propyl][(heptadecafluorooctyl)sulfonyl]amino}-2-hydroxy-1-propanesulfonic acid
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.2327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.3684   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.6559   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.0809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    0.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    2.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.6737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -2.7368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -0.4750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    0.4411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    3.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    2.5106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.8886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -4.1617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    0.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    1.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    3.8790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    3.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -4.8063   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419   -0.2940   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    2.1148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    4.7159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    4.1843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -6.0390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -5.4509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -3.4379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2103    0.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -1.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    2.9516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265    5.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    5.0212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    3.7885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    6.3896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    5.8694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2847    4.6367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    7.2378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614    6.7062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0941    7.5544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174    5.4736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    8.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
3-{[3-(Dimethylamino)propyl][(heptadecafluorooctyl)sulfonyl]amino}-2-hydroxy-1-propanesulfonic acid

>  <INPUT>
DTXSID10867560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10867560

>  <PREFERRED_NAME>
3-{[3-(Dimethylamino)propyl][(heptadecafluorooctyl)sulfonyl]amino}-2-hydroxy-1-propanesulfonic acid

>  <CASRN>
793624-88-1

>  <INCHIKEY>
LGLNTFXAUMMBJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-{[3-(Dimethylamino)propyl](1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino}-2-hydroxypropane-1-sulfonic acid

>  <SMILES>
CN(C)CCCN(CC(O)CS(O)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H19F17N2O6S2/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h8,36H,3-7H2,1-2H3,(H,37,38,39)

>  <MOLECULAR_FORMULA>
C16H19F17N2O6S2

>  <AVERAGE_MASS>
722.43

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
722.041307459

>  <MOL_FILE>
MOL_FILE

$$$$
32-(Perfluoro-11-methyldodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol
Actelion Java MolfileCreator 1.0

 73 72  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.6793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.0259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.3586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.5016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.8819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -2.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -2.7052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    1.5612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.2285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.2026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -0.3337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773   -1.0011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478    1.0845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1276    1.7638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0193    2.4311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898    0.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -0.1311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4613   -0.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8318    1.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0116    1.9664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9033    2.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2738    0.6078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4536    0.0715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3453   -0.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7158    1.4897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8956    2.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7873    2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1577    0.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3376    0.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2292   -0.3933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5997    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7796    2.3715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6712    3.0389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0417    1.0130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2215    0.4767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1132   -0.1907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4837    1.8948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9257    1.2156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9972    0.0119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3677    2.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8097    1.4182   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2517    2.3000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6937    1.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1357    2.5026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5777    1.8233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.0197    2.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4617    2.0259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -32.9036    2.9078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3456    2.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7876    3.1104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -37.2296    2.4311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.6716    3.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.1136    2.6337   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -41.5556    3.5156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.9976    2.8363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -44.4396    3.7182   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -45.8816    3.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -47.3236    3.9208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -48.7656    3.2415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -50.2076    4.1234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -51.6496    3.4441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -53.0915    4.3260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -54.5335    3.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -55.9755    4.5286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -57.4175    3.8493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -58.8595    4.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -60.3015    4.0519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -61.7435    4.9338   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -62.9233    4.3975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
>  <Molecule Name>
32-(Perfluoro-11-methyldodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <INPUT>
DTXSID30881026

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881026

>  <PREFERRED_NAME>
32-(Perfluoro-11-methyldodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <CASRN>
93776-09-1

>  <INCHIKEY>
MCTLLDFQQNTIQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,44,44,44-Tetracosafluoro-43-(trifluoromethyl)-2,5,8,11,14,17,20,23,26,29-decaoxatetratetracontan-31-ol

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C35H45F27O11/c1-64-2-3-65-4-5-66-6-7-67-8-9-68-10-11-69-12-13-70-14-15-71-16-17-72-18-19-73-21-22(63)20-23(36,37)25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)32(53,54)30(49,50)28(45,46)26(41,42)24(38,34(57,58)59)35(60,61)62/h22,63H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C35H45F27O11

>  <AVERAGE_MASS>
1154.691

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1154.25307267

>  <MOL_FILE>
MOL_FILE

$$$$
32-(Perfluoro-7-methyloctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol
Actelion Java MolfileCreator 1.0

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    1.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.4849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.8721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.0153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -2.0153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    1.5439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    2.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    0.2003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.3300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155   -0.9900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    1.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0376    1.7442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    2.4042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    0.4007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4636   -0.1296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3676   -0.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7229    1.2728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8896    1.9446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7936    2.6045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1489    0.6010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3156    0.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2196   -0.5893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5749    1.4732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0009    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0716   -0.3889   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4269    1.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8530    1.0017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2790    1.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7050    1.2021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1310    2.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5570    1.4024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9831    2.2746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4091    1.6028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8351    2.4749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2611    1.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6871    2.6753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.1132    2.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.5392    2.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.9652    2.2038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.3912    3.0760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.8172    2.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.2433    3.2763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -39.6693    2.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.0953    3.4767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.5213    2.8049   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -43.9473    3.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -45.3733    3.0052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -46.7994    3.8774   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -48.2254    3.2056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -49.6514    4.0777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -51.0774    3.4059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -52.5034    4.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -53.9295    3.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -55.3555    4.4784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -56.5222    3.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
>  <Molecule Name>
32-(Perfluoro-7-methyloctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <INPUT>
DTXSID50881028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881028

>  <PREFERRED_NAME>
32-(Perfluoro-7-methyloctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <CASRN>
93776-11-5

>  <INCHIKEY>
XTGCLCQOUPEKCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,40,40,40-Hexadecafluoro-39-(trifluoromethyl)-2,5,8,11,14,17,20,23,26,29-decaoxatetracontan-31-ol

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C31H45F19O11/c1-52-2-3-53-4-5-54-6-7-55-8-9-56-10-11-57-12-13-58-14-15-59-16-17-60-18-19-61-21-22(51)20-23(32,33)25(35,36)27(39,40)29(43,44)28(41,42)26(37,38)24(34,30(45,46)47)31(48,49)50/h22,51H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C31H45F19O11

>  <AVERAGE_MASS>
954.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
954.265847366

>  <MOL_FILE>
MOL_FILE

$$$$
32-(Perfluoro-9-methyldecyl)-2,5,8,11,14,17,20,23,26,29-decaoxodotriacontan-31-ol
Actelion Java MolfileCreator 1.0

 77 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.3957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    2.2130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.1509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    2.7915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.5466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    3.8351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    4.8788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    3.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    5.4195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    5.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    2.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    4.4261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    5.8218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    3.1813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    5.2434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    3.9986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    6.6391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    6.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    4.8159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    7.4565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    6.8781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    5.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    8.2738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    7.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    9.0911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192    6.4505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473    8.5127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8641    7.2679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300    9.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922    9.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    8.0726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5749   10.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6370   10.1348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819    9.4180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    7.9594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1267   10.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3715    9.5186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2961    8.0600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   10.3359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8612    9.6192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1060   10.4365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0306   12.0460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3509    9.7198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5957   10.5371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406    9.8204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7651    8.3618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0854   10.6377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3302    9.9210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5751   10.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4996   12.3478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8199   10.0216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0648   10.8389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3096   10.1222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2342    8.6636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5544   10.9395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7993   10.2228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0441   11.0401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9687   12.6496   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2890   10.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5338   11.1281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7786   10.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7032    8.9528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0235   11.2287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2683   10.5120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5132   11.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4377   12.9388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7580   10.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0028   11.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2477   10.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1722    9.2546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.4925   11.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7374   10.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9822   11.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9068   13.2406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2270   10.9144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
M  END
>  <Molecule Name>
32-(Perfluoro-9-methyldecyl)-2,5,8,11,14,17,20,23,26,29-decaoxodotriacontan-31-ol

>  <INPUT>
DTXSID90881027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881027

>  <PREFERRED_NAME>
32-(Perfluoro-9-methyldecyl)-2,5,8,11,14,17,20,23,26,29-decaoxodotriacontan-31-ol

>  <CASRN>
93776-10-4

>  <INCHIKEY>
NFDIWGSYOGEYNO-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,42,42,42-Icosafluoro-31-hydroxy-41-(trifluoromethyl)dotetracontane-2,5,8,11,14,17,20,23,26,29-decone

>  <SMILES>
CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C43H45F23O11/c1-22(67)2-3-23(68)4-5-24(69)6-7-25(70)8-9-26(71)10-11-27(72)12-13-28(73)14-15-29(74)16-17-30(75)18-19-31(76)20-32(77)21-33(44,45)35(47,48)37(51,52)39(55,56)41(59,60)40(57,58)38(53,54)36(49,50)34(46,42(61,62)63)43(64,65)66/h32,77H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C43H45F23O11

>  <AVERAGE_MASS>
1174.785

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1174.259460018

>  <MOL_FILE>
MOL_FILE

$$$$
32-(Perfluorodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol
Actelion Java MolfileCreator 1.0

 64 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    0.7168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.4336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.0384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.0224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -0.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.8512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.5680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.1568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080   -0.4368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.0304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880    0.9856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    1.7024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    2.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216    0.2912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4640   -0.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3888   -0.8960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7552    1.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976    1.8368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8224    2.4416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    0.4256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3423   -0.1680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2560   -0.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6223    1.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7759    1.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6895    2.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0559    0.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1983   -0.0336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1231   -0.6272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4895    1.3888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9231    0.6944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9903   -0.4928   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3567    1.5232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7903    0.8288   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2239    1.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6575    0.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0911    1.7920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5247    1.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9583    1.9264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3919    1.2320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -29.8255    2.0608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.2591    1.3664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.6927    2.1952   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -34.1262    1.5008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.5598    2.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.9934    1.6352   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.4270    2.4640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.8606    1.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.2942    2.5984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -42.7278    1.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -44.1614    2.7328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -45.5950    2.0384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -47.0286    2.8672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -48.4622    2.1728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -49.8958    3.0016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -51.3294    2.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -52.7630    3.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -54.1966    2.4416   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -55.6302    3.2704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -57.0637    2.5760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -58.4973    3.4048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -59.6509    2.8112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Molecule Name>
32-(Perfluorodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <INPUT>
DTXSID10881024

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881024

>  <PREFERRED_NAME>
32-(Perfluorodecyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <CASRN>
93776-07-9

>  <INCHIKEY>
PQQMYDRGSSPSSH-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-Henicosafluoro-2,5,8,11,14,17,20,23,26,29-decaoxadotetracontan-31-ol

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C32H45F21O11/c1-55-2-3-56-4-5-57-6-7-58-8-9-59-10-11-60-12-13-61-14-15-62-16-17-63-18-19-64-21-22(54)20-23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)29(45,46)30(47,48)31(49,50)32(51,52)53/h22,54H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C32H45F21O11

>  <AVERAGE_MASS>
1004.667

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1004.262653692

>  <MOL_FILE>
MOL_FILE

$$$$
32-(Perfluorooctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    1.4237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    2.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    0.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150   -0.5673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.1568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    1.5572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    0.9788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9750    1.6907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072    2.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2642    0.2892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3987   -0.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309   -0.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6879    1.1123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8335    1.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7546    2.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1116    0.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2573   -0.1668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1783   -0.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5353    1.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9590    0.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0258   -0.6229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3827    1.3792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8065    0.6896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2302    1.5127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6539    0.8231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0776    1.6462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5013    0.9566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9250    1.7796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3487    1.0900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7724    1.9131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1961    1.2235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6198    2.0466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0436    1.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.4673    2.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.8910    1.4904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.3147    2.3135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.7384    1.6239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.1621    2.4470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -39.5858    1.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.0095    2.5805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.4332    1.8909   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -43.8569    2.7139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -45.2807    2.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -46.7044    2.8474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -48.1281    2.1578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -49.5518    2.9809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -50.9755    2.2913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -52.3992    3.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -53.8229    2.4248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -55.2466    3.2478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -56.3923    2.6583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <Molecule Name>
32-(Perfluorooctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <INPUT>
DTXSID70881025

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881025

>  <PREFERRED_NAME>
32-(Perfluorooctyl)-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-ol

>  <CASRN>
93776-08-0

>  <INCHIKEY>
WEOGRPHIYDSCLF-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,40-Heptadecafluoro-2,5,8,11,14,17,20,23,26,29-decaoxatetracontan-31-ol

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C30H45F17O11/c1-49-2-3-50-4-5-51-6-7-52-8-9-53-10-11-54-12-13-55-14-15-56-16-17-57-18-19-58-21-22(48)20-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h22,48H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C30H45F17O11

>  <AVERAGE_MASS>
904.652

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
904.26904104

>  <MOL_FILE>
MOL_FILE

$$$$
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacosafluoro-2,5,8,11,14,17,20,23,26,29-decaoxatetratetracontan-31-ol
Actelion Java MolfileCreator 1.0

 70 69  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.9941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.6732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -2.7307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.0635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -2.1973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -3.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -0.7875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -2.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -4.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -3.6706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -4.9280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -2.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -4.4073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -5.6647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.9975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019   -5.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -6.3887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386   -3.7214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593   -5.8679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337   -7.1254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833   -4.4581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167   -6.6046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4912   -7.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407   -5.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5741   -7.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7486   -8.5860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981   -5.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8316   -8.0652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -9.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682   -6.6554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0890   -8.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2634  -10.0593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8256   -7.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3464   -9.5259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -8.7003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5276   -7.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8612   -9.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1186   -8.5987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3761   -9.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6335   -8.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8909   -9.2210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1483   -8.3955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4057   -9.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6631   -8.2939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9205   -9.0178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1780   -8.1922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4354   -8.9162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6928   -8.0906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9502   -8.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2076   -7.9890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4650   -8.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7224   -7.8874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9799   -8.6114   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2373   -7.7858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4947   -8.5098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7521   -7.6842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0095   -8.4082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2669   -7.5826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5243   -8.3066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.7818   -7.4810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0392   -8.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2966   -7.3794   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.5540   -8.1033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8114   -7.2778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0688   -8.0017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.3263   -7.1762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
>  <Molecule Name>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacosafluoro-2,5,8,11,14,17,20,23,26,29-decaoxatetratetracontan-31-ol

>  <INPUT>
DTXSID00896566

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896566

>  <PREFERRED_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacosafluoro-2,5,8,11,14,17,20,23,26,29-decaoxatetratetracontan-31-ol

>  <CASRN>
93776-06-8

>  <INCHIKEY>
FEEORIGTDOMEJN-UHFFFAOYSA-N

>  <IUPAC_NAME>
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacosafluoro-2,5,8,11,14,17,20,23,26,29-decaoxatetratetracontan-31-ol

>  <SMILES>
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C34H45F25O11/c1-61-2-3-62-4-5-63-6-7-64-8-9-65-10-11-66-12-13-67-14-15-68-16-17-69-18-19-70-21-22(60)20-23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)31(51,52)32(53,54)33(55,56)34(57,58)59/h22,60H,2-21H2,1H3

>  <MOLECULAR_FORMULA>
C34H45F25O11

>  <AVERAGE_MASS>
1104.683

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1104.256266344

>  <MOL_FILE>
MOL_FILE

$$$$
3:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -6.5012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
3:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID4059914

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059914

>  <PREFERRED_NAME>
3:1 Fluorotelomer alcohol

>  <CASRN>
375-01-9

>  <INCHIKEY>
WXJFKAZDSQLPBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2

>  <MOLECULAR_FORMULA>
C4H3F7O

>  <AVERAGE_MASS>
200.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
96

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
200.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
3:2 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    2.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    2.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    3.3327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
3:2 Fluorotelomer alcohol

>  <INPUT>
DTXSID50382141

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50382141

>  <PREFERRED_NAME>
3:2 Fluorotelomer alcohol

>  <CASRN>
755-40-8

>  <INCHIKEY>
ROTSWXZIBBJEPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H5F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h13H,1-2H2

>  <MOLECULAR_FORMULA>
C5H5F7O

>  <AVERAGE_MASS>
214.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
214.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
3:2 Fluorotelomer carboxylic acid
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.8465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    2.2306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    1.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    3.0771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    2.5280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    3.3745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.7110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    1.2697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    3.5575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
3:2 Fluorotelomer carboxylic acid

>  <INPUT>
DTXSID50617268

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50617268

>  <PREFERRED_NAME>
3:2 Fluorotelomer carboxylic acid

>  <CASRN>
679-46-9

>  <INCHIKEY>
NLAGAXIWWHZGCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O2/c6-3(7,1-2(13)14)4(8,9)5(10,11)12/h1H2,(H,13,14)

>  <MOLECULAR_FORMULA>
C5H3F7O2

>  <AVERAGE_MASS>
228.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
3:2 Fluorotelomer iodide
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.1227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   -1.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -2.4507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.4950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.9779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -2.3782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.5674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -0.9054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989   -0.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261   -2.3058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    0.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
3:2 Fluorotelomer iodide

>  <INPUT>
DTXSID60880148

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880148

>  <PREFERRED_NAME>
3:2 Fluorotelomer iodide

>  <CASRN>
1513-88-8

>  <INCHIKEY>
TZNRRNKRZXHADL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-5-iodopentane

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

>  <INCHI_STRING>
InChI=1S/C5H4F7I/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2H2

>  <MOLECULAR_FORMULA>
C5H4F7I

>  <AVERAGE_MASS>
323.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
60

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.92459

>  <MOL_FILE>
MOL_FILE

$$$$
3:3 Fluorotelomer carboxylic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.6905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    1.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -1.1834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    0.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675   -0.9056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131   -0.8332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    0.5072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980   -2.0287   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
3:3 Fluorotelomer carboxylic acid

>  <INPUT>
DTXSID00379268

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379268

>  <PREFERRED_NAME>
3:3 Fluorotelomer carboxylic acid

>  <CASRN>
356-02-5

>  <INCHIKEY>
ISFKSWMQWIRDNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
3H,3H-Perfluoroheptane-2,4-dione
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    0.7836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.1217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.4099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    3.1102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.8680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    1.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    3.1946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905    0.9523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4741    2.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034   -0.2411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0287    0.2652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8122    1.6033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -0.9282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668   -0.4340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7049   -1.1211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    0.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796   -1.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
3H,3H-Perfluoroheptane-2,4-dione

>  <INPUT>
DTXSID80329968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80329968

>  <PREFERRED_NAME>
3H,3H-Perfluoroheptane-2,4-dione

>  <CASRN>
20583-66-8

>  <INCHIKEY>
SUORUQZBFOQDGX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,5,5,6,6,7,7,7-Decafluoroheptane-2,4-dione

>  <SMILES>
FC(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F10O2/c8-4(9,6(13,14)7(15,16)17)2(18)1-3(19)5(10,11)12/h1H2

>  <MOLECULAR_FORMULA>
C7H2F10O2

>  <AVERAGE_MASS>
308.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.989510934

>  <MOL_FILE>
MOL_FILE

$$$$
4'-Hydroxy[1,1'-biphenyl]-4-yl 2-[perfluoro-4-morpholinylmethyl]-perfluoropropanoate
Actelion Java MolfileCreator 1.0

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.4138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -2.7058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.1823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -3.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.2560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -2.3036   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -4.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -5.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -3.5956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -2.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -5.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -4.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -0.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -3.4859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -1.8404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -3.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983   -1.6089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529   -0.2803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3246   -2.7302   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1052   -0.1706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692   -0.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -0.4144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    1.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3723    1.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5917   -1.0604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9324    1.7307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1518   -0.8288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8587    0.6094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4188    0.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3451   -0.2803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1257    2.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9052   -0.0488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6858    2.5108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6122    1.3895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1723    1.6210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
  9 12  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
4'-Hydroxy[1,1'-biphenyl]-4-yl 2-[perfluoro-4-morpholinylmethyl]-perfluoropropanoate

>  <INPUT>
DTXSID00893378

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00893378

>  <PREFERRED_NAME>
4'-Hydroxy[1,1'-biphenyl]-4-yl 2-[perfluoro-4-morpholinylmethyl]-perfluoropropanoate

>  <CASRN>
304658-31-9

>  <INCHIKEY>
DJAOEKZXQIPPOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4'-Hydroxy[1,1'-biphenyl]-4-yl 2-[difluoro(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

>  <SMILES>
OC1=CC=C(C=C1)C1=CC=C(OC(=O)C(F)(C(F)(F)F)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C=C1

>  <INCHI_STRING>
InChI=1/C20H9F14NO4/c21-14(15(22,23)24,13(37)38-12-7-3-10(4-8-12)9-1-5-11(36)6-2-9)16(25,26)35-17(27,28)19(31,32)39-20(33,34)18(35,29)30/h1-8,36H

>  <MOLECULAR_FORMULA>
C20H9F14NO4

>  <AVERAGE_MASS>
593.273

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
593.030802056

>  <MOL_FILE>
MOL_FILE

$$$$
4'-[(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl)oxy][1,1'-biphenyl]-4-carbonitrile
Actelion Java MolfileCreator 1.0

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -2.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -2.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -3.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -0.5970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -2.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -3.9566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -1.2643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -3.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -4.6590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470   -1.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -4.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -5.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -2.6339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -4.7526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -6.0286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   -3.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077   -5.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -6.6958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749   -4.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836   -6.1340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -5.2677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0355   -5.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115   -5.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5874   -5.7594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8634   -4.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1393   -5.5721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153   -4.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6913   -5.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9672   -4.5185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2432   -5.2092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5191   -4.3429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7951   -5.0453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0710   -4.1791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7249   -6.5203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3470   -4.8697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0008   -7.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2768   -6.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5527   -7.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8287   -6.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4825   -8.4986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1046   -6.8363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7584   -9.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0344   -8.3113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3104   -8.9785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5863   -9.6575   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  3  0  0  0  0
 42 43  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Molecule Name>
4'-[(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl)oxy][1,1'-biphenyl]-4-carbonitrile

>  <INPUT>
DTXSID00896127

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896127

>  <PREFERRED_NAME>
4'-[(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl)oxy][1,1'-biphenyl]-4-carbonitrile

>  <CASRN>
117750-26-2

>  <INCHIKEY>
LQBBBOUZXWMQFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4'-[(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl)oxy][1,1'-biphenyl]-4-carbonitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

>  <INCHI_STRING>
InChI=1S/C32H30F17NO/c33-25(34,26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49)18-8-6-4-2-1-3-5-7-9-19-51-24-16-14-23(15-17-24)22-12-10-21(20-50)11-13-22/h10-17H,1-9,18-19H2

>  <MOLECULAR_FORMULA>
C32H30F17NO

>  <AVERAGE_MASS>
767.571

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
767.205593361

>  <MOL_FILE>
MOL_FILE

$$$$
4'-[2-(2,4-Di-tert-pentylphenoxy)butyramido]perfluoro-2'-hydroxybutyranilide
Actelion Java MolfileCreator 1.0

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.7921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -0.4332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.1658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    0.3589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.3886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.1634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    3.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    3.1807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    4.7648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    2.4629   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    3.2673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767    2.5495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.8515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    1.1139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019    3.3416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    5.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    4.9257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9529    5.7302   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787    7.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    8.1188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039    8.1188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0297    9.7029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292    7.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2549   10.5074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2549    5.9653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1806   12.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4801    9.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4059   12.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069   12.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054   10.5816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6311   12.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   13.6881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148   11.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5247   14.2697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   12.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   15.2722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0816   13.7871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742   11.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0519   14.3564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0073   15.3712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 19 20  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
4'-[2-(2,4-Di-tert-pentylphenoxy)butyramido]perfluoro-2'-hydroxybutyranilide

>  <INPUT>
DTXSID60880128

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880128

>  <PREFERRED_NAME>
4'-[2-(2,4-Di-tert-pentylphenoxy)butyramido]perfluoro-2'-hydroxybutyranilide

>  <CASRN>
346-10-1

>  <INCHIKEY>
GJVFPXBDZTWODC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(4-{2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(=O)NC1=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42)

>  <MOLECULAR_FORMULA>
C30H37F7N2O4

>  <AVERAGE_MASS>
622.625

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
622.26415482

>  <MOL_FILE>
MOL_FILE

$$$$
4(perfluorooctyl)-2-butanol
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.7099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.9429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.1334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -3.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -4.4089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -3.5994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -5.1188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -5.6419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -4.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -6.3643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -6.8749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -6.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -7.5973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -8.1079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -7.2984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -8.8178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -9.3409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -8.5314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008  -10.0508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434  -10.5739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8375  -10.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471  -11.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9247  -12.9652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2413  -11.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
4(perfluorooctyl)-2-butanol

>  <INPUT>
DTXSID00893353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00893353

>  <PREFERRED_NAME>
4(perfluorooctyl)-2-butanol

>  <CASRN>
149868-74-6

>  <INCHIKEY>
CJFKXWNLDPYAPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecan-2-ol

>  <SMILES>
CC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H9F17O/c1-4(30)2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F17O

>  <AVERAGE_MASS>
492.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.038193681

>  <MOL_FILE>
MOL_FILE

$$$$
4,12-Bis(1,1-dimethylethyl)-2,10-bis(1,1,1,2,2,3,3-heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene
Actelion Java MolfileCreator 1.0

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    1.7649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.1339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    3.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    1.7406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    3.8707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    4.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    3.2986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    5.2948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488    5.2583   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    6.6094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538    6.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    7.6684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    5.6235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    8.9099   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    7.7414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9830    6.6459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   10.3341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    8.0214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    9.2995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    6.4390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7882    8.0944   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   11.3444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6524    9.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   11.2105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1861    9.3603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274   10.3828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259   12.3303   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7320    9.1777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3687    7.9484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8434   10.7723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3744   11.7339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629   13.1337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2976   12.1721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188   13.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2489   14.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5391   13.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629   15.4950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2226   15.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1964   16.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7198   15.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5045   17.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  3  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  2  3  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 30 34  2  3  0  0  0
M  END
>  <Molecule Name>
4,12-Bis(1,1-dimethylethyl)-2,10-bis(1,1,1,2,2,3,3-heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene

>  <INPUT>
DTXSID60896188

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896188

>  <PREFERRED_NAME>
4,12-Bis(1,1-dimethylethyl)-2,10-bis(1,1,1,2,2,3,3-heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene

>  <CASRN>
925457-51-8

>  <INCHIKEY>
UYRIJNJIDYTBCG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,10-Di-tert-butyl-4,12-bis(heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene

>  <SMILES>
CC(C)(C)C1=NCCCN=C(CC(=NCCCN=C(C1)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H34F14N4/c1-19(2,3)15-13-17(21(27,28)23(31,32)25(35,36)37)43-12-8-10-42-16(20(4,5)6)14-18(44-11-7-9-41-15)22(29,30)24(33,34)26(38,39)40/h7-14H2,1-6H3

>  <MOLECULAR_FORMULA>
C26H34F14N4

>  <AVERAGE_MASS>
668.564

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
668.255991393

>  <MOL_FILE>
MOL_FILE

$$$$
4,4''-Bis((perfluoropropyl)-1,3-dioxopropyl)-o-terphenyl-4'-sulfonyl chloride
Actelion Java MolfileCreator 1.0

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.6962   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -1.3803   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -1.8844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.6361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.9684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.7082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    3.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    2.0404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    3.3727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    4.6330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    4.7050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    5.9653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    4.7050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613    4.7770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    6.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    7.2976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    6.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415    6.1093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090    7.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    7.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    7.4416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    8.7019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    8.7739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    8.7739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   10.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   10.1062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4618    8.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   11.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420   10.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   11.4385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   12.6987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458   11.5105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7783   10.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   12.0026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   13.4789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   14.0310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8503    8.8579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8503   11.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3147   10.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   13.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   15.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3867    8.9299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3867   11.8586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8510   10.3942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   14.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   16.1435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   16.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9230    9.0019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9230   11.9306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3873   10.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
  9 10  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
4,4''-Bis((perfluoropropyl)-1,3-dioxopropyl)-o-terphenyl-4'-sulfonyl chloride

>  <INPUT>
DTXSID90893367

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893367

>  <PREFERRED_NAME>
4,4''-Bis((perfluoropropyl)-1,3-dioxopropyl)-o-terphenyl-4'-sulfonyl chloride

>  <CASRN>
200862-70-0

>  <INCHIKEY>
SXOYJUDQQHVGHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1~4~,3~4~-Bis(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=C(C=C1)C1=C(C=C(C=C1)S(Cl)(=O)=O)C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H15ClF14O6S/c31-52(50,51)18-9-10-19(14-1-5-16(6-2-14)21(46)12-23(48)25(32,33)27(36,37)29(40,41)42)20(11-18)15-3-7-17(8-4-15)22(47)13-24(49)26(34,35)28(38,39)30(43,44)45/h1-11H,12-13H2

>  <MOLECULAR_FORMULA>
C30H15ClF14O6S

>  <AVERAGE_MASS>
804.93

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
804.0054314

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.5391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    2.3207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    2.3207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.8599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.8599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    4.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    6.1806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    6.9622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    6.9622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    8.5013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    9.2829   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    9.2829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    8.0925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   10.6176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   10.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    8.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   11.3992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718   10.8461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065   11.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    9.6557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   12.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione

>  <INPUT>
DTXSID90895982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895982

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione

>  <CASRN>
70862-62-3

>  <INCHIKEY>
MLJAMLDEJNIELD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione

>  <SMILES>
FC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F8O2/c13-7-3-1-6(2-4-7)8(21)5-9(22)10(14,15)11(16,17)12(18,19)20/h1-4H,5H2

>  <MOLECULAR_FORMULA>
C12H6F8O2

>  <AVERAGE_MASS>
334.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.024004737

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.7767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.4063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    2.1031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    1.5535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    2.3302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    3.6566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    3.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    2.4138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    4.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    5.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    4.7201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    6.9428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    7.7195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    7.7195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    9.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736    9.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   10.0258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   11.5554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3887   12.3321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione

>  <INPUT>
DTXSID40896000

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896000

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione

>  <CASRN>
515163-04-9

>  <INCHIKEY>
NAAZVBWIBHEFHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione

>  <SMILES>
COC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F7O3/c1-23-8-4-2-7(3-5-8)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F7O3

>  <AVERAGE_MASS>
346.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-(furan-2-yl)hexane-1,3-dione
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    1.4960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.8790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    1.2567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    2.9921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    2.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    4.4881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    4.8711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    4.2487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    5.9841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    7.0134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    6.5227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    8.0187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    9.0480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    8.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799    7.7913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   10.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3246    8.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   10.0892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-(furan-2-yl)hexane-1,3-dione

>  <INPUT>
DTXSID90278736

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90278736

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(furan-2-yl)hexane-1,3-dione

>  <CASRN>
595-26-6

>  <INCHIKEY>
ATAOWIQUJGHXOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-(furan-2-yl)hexane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CO1

>  <INCHI_STRING>
InChI=1S/C10H5F7O3/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2

>  <MOLECULAR_FORMULA>
C10H5F7O3

>  <AVERAGE_MASS>
306.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-phenyl-2-hexen-1-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.6658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -1.9391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.7476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -2.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -3.3058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -0.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -4.8477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694   -3.9833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -6.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -9.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-phenyl-2-hexen-1-one

>  <INPUT>
DTXSID80895714

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895714

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenyl-2-hexen-1-one

>  <CASRN>
110960-47-9

>  <INCHIKEY>
QMOSTVKGCPGLHZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-2-en-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C=CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H7F7O/c13-10(14,11(15,16)12(17,18)19)7-6-9(20)8-4-2-1-3-5-8/h1-7H

>  <MOLECULAR_FORMULA>
C12H7F7O

>  <AVERAGE_MASS>
300.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-1-yn-3-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.7334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.9023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    0.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -1.9825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -3.2316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -2.6472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -1.7877   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -4.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840   -5.5350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528   -6.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394   -7.6321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -7.6321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -9.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -9.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -9.7293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-1-yn-3-one

>  <INPUT>
DTXSID10520385

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10520385

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-1-yn-3-one

>  <CASRN>
67036-08-2

>  <INCHIKEY>
JLQHDTDAQBOUBB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-1-yn-3-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)C#CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F7O/c13-10(14,11(15,16)12(17,18)19)9(20)7-6-8-4-2-1-3-5-8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F7O

>  <AVERAGE_MASS>
298.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-2-yn-1-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.6600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    0.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.9004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.3086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.0683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.5490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.9687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -0.5917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -3.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077   -2.6173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846   -3.2773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2615   -3.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -3.0838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -5.3598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7067   -6.0311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -6.0311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7750   -7.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577   -7.4650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5346   -8.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-2-yn-1-one

>  <INPUT>
DTXSID30520382

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30520382

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-2-yn-1-one

>  <CASRN>
89965-72-0

>  <INCHIKEY>
ROHDSIATPNZYDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhex-2-yn-1-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C#CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F7O/c13-10(14,11(15,16)12(17,18)19)7-6-9(20)8-4-2-1-3-5-8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F7O

>  <AVERAGE_MASS>
298.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-1-phenylhexane-1,3-dione
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.0797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -2.5400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.9477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -0.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -3.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -2.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8911   -1.7541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -4.0322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595   -4.6814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377   -3.8385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -6.1166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4061   -6.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -6.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744   -8.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -8.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329   -8.8503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhexane-1,3-dione

>  <INPUT>
DTXSID90382160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90382160

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhexane-1,3-dione

>  <CASRN>
53580-21-5

>  <INCHIKEY>
HNYZQPXURIQQJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-1-phenylhexane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20)7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C12H7F7O2

>  <AVERAGE_MASS>
316.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-2-hexenoic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -1.9483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -0.4219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -3.1644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -3.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -4.3929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -2.8790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -4.9141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148   -4.8396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214   -6.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -5.9937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -7.2967   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-2-hexenoic acid

>  <INPUT>
DTXSID30895360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895360

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-2-hexenoic acid

>  <CASRN>
356-03-6

>  <INCHIKEY>
KRBNWYYINLFKND-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohex-2-enoic acid

>  <SMILES>
OC(=O)C=CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15)

>  <MOLECULAR_FORMULA>
C6H3F7O2

>  <AVERAGE_MASS>
240.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    2.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    2.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.6473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.6473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    0.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.9396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    2.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.2684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    0.2318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.4759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841    1.5863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol

>  <INPUT>
DTXSID00567047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00567047

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol

>  <CASRN>
647-84-7

>  <INCHIKEY>
ITASBCIXGRCUAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2

>  <MOLECULAR_FORMULA>
C6H6F7IO

>  <AVERAGE_MASS>
354.006

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.93516

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.2607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    0.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.0183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522   -0.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    1.8183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -2.4002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978   -1.0910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402    0.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249   -1.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855    3.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734    1.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

>  <INPUT>
DTXSID90338647

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90338647

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

>  <CASRN>
79272-26-7

>  <INCHIKEY>
RUVAVKKRUIZRRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8H3F13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F13

>  <AVERAGE_MASS>
346.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.002716216

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.6458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.8808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.2916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -1.9488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -0.5778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -3.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -2.5946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -4.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547   -1.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167   -4.6793   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2256   -2.4020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -3.8295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -6.1069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2936   -3.8295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5965   -1.5635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid

>  <INPUT>
DTXSID60296260

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60296260

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid

>  <CASRN>
7079-86-9

>  <INCHIKEY>
MMHHDSOESNPFFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid

>  <SMILES>
OC(=O)CC(C[N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F7NO4/c8-5(9,6(10,11)7(12,13)14)3(1-4(16)17)2-15(18)19/h3H,1-2H2,(H,16,17)

>  <MOLECULAR_FORMULA>
C7H6F7NO4

>  <AVERAGE_MASS>
301.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.018504818

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-3-methylhexan-3-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.1186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    0.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.6724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    3.4548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.9862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    4.0086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    4.7910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    3.3104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    5.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    4.6466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    6.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    6.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    6.7532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-3-methylhexan-3-ol

>  <INPUT>
DTXSID90895225

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895225

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-3-methylhexan-3-ol

>  <CASRN>
423-43-8

>  <INCHIKEY>
RZSGRGYAFDNPBL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-3-methylhexan-3-ol

>  <SMILES>
CCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H9F7O/c1-3-4(2,15)5(8,9)6(10,11)7(12,13)14/h15H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C7H9F7O

>  <AVERAGE_MASS>
242.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluoro-L-norleucine
Actelion Java MolfileCreator 1.0

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.3693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.8879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -2.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -2.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.3319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -4.2572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -4.2572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.7759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -6.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -5.6888   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -7.9419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -8.6638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -8.6638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluoro-L-norleucine

>  <INPUT>
DTXSID60895535

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895535

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluoro-L-norleucine

>  <CASRN>
148043-94-1

>  <INCHIKEY>
XIDRMGWFRZGWJK-REOHCLBHSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluoro-L-norleucine

>  <SMILES>
N[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C6H6F7NO2/c7-4(8,1-2(14)3(15)16)5(9,10)6(11,12)13/h2H,1,14H2,(H,15,16)/t2-/m0/s1

>  <MOLECULAR_FORMULA>
C6H6F7NO2

>  <AVERAGE_MASS>
257.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
257.028675578

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluorohex-1-en-2-yl acetate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.4264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.4832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -3.2105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -1.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -3.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -4.4521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -2.9096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -4.9663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -6.2079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -7.4495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -6.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -8.6910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -8.6158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -9.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluorohex-1-en-2-yl acetate

>  <INPUT>
DTXSID60895631

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895631

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluorohex-1-en-2-yl acetate

>  <CASRN>
136909-80-3

>  <INCHIKEY>
OKIJUKHROTUCQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohex-1-en-2-yl acetate

>  <SMILES>
CC(=O)OC(=C)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluorohexan-2-yl acetate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.8737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.7994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -2.7994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -4.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -4.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -4.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -5.7474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -6.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -7.9027   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -5.6607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -8.6212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958  -10.0580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -7.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluorohexan-2-yl acetate

>  <INPUT>
DTXSID50895564

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895564

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluorohexan-2-yl acetate

>  <CASRN>
136909-75-6

>  <INCHIKEY>
BZUFDAKEQILHDE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexan-2-yl acetate

>  <SMILES>
CC(CC(F)(F)C(F)(F)C(F)(F)F)OC(C)=O

>  <INCHI_STRING>
InChI=1/C8H9F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,6-Heptafluorohexyl acetate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633    5.0446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,6-Heptafluorohexyl acetate

>  <INPUT>
DTXSID00895478

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895478

>  <PREFERRED_NAME>
4,4,5,5,6,6,6-Heptafluorohexyl acetate

>  <CASRN>
25600-64-0

>  <INCHIKEY>
ACXWRVKTAODIKP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,6-Heptafluorohexyl acetate

>  <SMILES>
CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O2/c1-5(16)17-4-2-3-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoro-1-phenylheptane-1,3-dione
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.6762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.9471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.7345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.3408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.0700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -2.0287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -3.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.7050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -3.9759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -3.3929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253   -2.5301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -4.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -5.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8262   -4.6638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -6.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -7.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -7.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -9.1410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -9.1410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -9.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoro-1-phenylheptane-1,3-dione

>  <INPUT>
DTXSID90895962

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895962

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-1-phenylheptane-1,3-dione

>  <CASRN>
168920-97-6

>  <INCHIKEY>
MYWBHGPUNSBHHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-1-phenylheptane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H7F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(24)6-8(23)7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C13H7F9O2

>  <AVERAGE_MASS>
366.183

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hepten-1-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.9440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -2.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -3.1698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -3.6775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -4.3832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -4.9033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -5.6090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -4.0984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -6.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -6.0548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -7.2806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   -7.2063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hepten-1-ol

>  <INPUT>
DTXSID80895294

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895294

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hepten-1-ol

>  <CASRN>
72016-05-8

>  <INCHIKEY>
PJZRJKWUZCHGGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohept-2-en-1-ol

>  <SMILES>
OCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-2,17H,3H2

>  <MOLECULAR_FORMULA>
C7H5F9O

>  <AVERAGE_MASS>
276.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -0.6894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -1.8867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    0.6531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -1.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -2.5761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -2.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.7257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -3.2655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -2.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -1.4150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -3.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124   -3.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549   -2.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274   -1.1127   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3973   -3.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7398   -2.5640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0823   -3.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1548   -4.6563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4248   -2.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4973   -0.9192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7672   -3.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID50381270

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50381270

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate

>  <CASRN>
36915-03-4

>  <INCHIKEY>
BCTGGJURYOEMFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F9O3/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h6,21H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C11H11F9O3

>  <AVERAGE_MASS>
362.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.056447681

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -1.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.3809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.5802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -2.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -0.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -3.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -2.7619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.4173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -3.9611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -3.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0676   -2.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403   -1.1144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -3.3554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7568   -2.5681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1014   -3.2585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1741   -4.6637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4460   -2.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7906   -3.1616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl prop-2-enoate

>  <INPUT>
DTXSID60379704

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60379704

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl prop-2-enoate

>  <CASRN>
98573-25-2

>  <INCHIKEY>
MMZXPRQMECEMRJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-hydroxyheptyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F9O3/c1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2,5,20H,1,3-4H2

>  <MOLECULAR_FORMULA>
C10H9F9O3

>  <AVERAGE_MASS>
348.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.040797617

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoro-2-iodoheptan-1-ol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.6951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -2.1098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.8050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    1.6464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    3.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    3.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    3.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    4.7684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    4.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    4.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    6.3294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    7.8905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    6.4026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    6.4026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-iodoheptan-1-ol

>  <INPUT>
DTXSID20895238

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895238

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-iodoheptan-1-ol

>  <CASRN>
80233-96-1

>  <INCHIKEY>
HWYUEAAHUZJSMM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoro-2-iodoheptan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H6F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h3,18H,1-2H2

>  <MOLECULAR_FORMULA>
C7H6F9IO

>  <AVERAGE_MASS>
404.014

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.93196

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluorohept-1-ene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.6803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -1.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    1.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    1.7643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluorohept-1-ene

>  <INPUT>
DTXSID50895180

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895180

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohept-1-ene

>  <CASRN>
129846-67-9

>  <INCHIKEY>
TWLUKCCXOGLBOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohept-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7H5F9/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C7H5F9

>  <AVERAGE_MASS>
260.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
260.024753628

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluorohept-2-yn-1-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.3160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -1.9740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -3.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -2.6320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192   -1.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -3.8631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -3.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507   -3.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5092   -4.6166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8677   -3.8313   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluorohept-2-yn-1-ol

>  <INPUT>
DTXSID90535038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90535038

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohept-2-yn-1-ol

>  <CASRN>
81190-31-0

>  <INCHIKEY>
PGVKLEHFIFBSQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohept-2-yn-1-ol

>  <SMILES>
OCC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h17H,3H2

>  <MOLECULAR_FORMULA>
C7H3F9O

>  <AVERAGE_MASS>
274.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluorohepta-1,2-diene
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -1.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.9400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -2.4466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -3.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -3.6699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -2.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -4.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -4.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -4.0900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -5.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -6.1164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -6.0423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -5.9682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluorohepta-1,2-diene

>  <INPUT>
DTXSID80895193

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895193

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohepta-1,2-diene

>  <CASRN>
132673-98-4

>  <INCHIKEY>
JRCPJQVQFTXUSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluorohepta-1,2-diene

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

>  <INCHI_STRING>
InChI=1/C7H3F9/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h3H,1H2

>  <MOLECULAR_FORMULA>
C7H3F9

>  <AVERAGE_MASS>
258.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
258.009103564

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptan-2-one
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -1.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.6552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -1.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.5846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -2.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -3.2884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763   -1.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -3.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7345   -3.4704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0814   -2.6817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   -1.1285   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -3.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptan-2-one

>  <INPUT>
DTXSID90516569

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90516569

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptan-2-one

>  <CASRN>
86358-19-2

>  <INCHIKEY>
YBLYWKGTXUNAOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptan-2-one

>  <SMILES>
CC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O/c1-3(17)2-4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F9O

>  <AVERAGE_MASS>
276.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptanenitrile
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.3160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -1.9740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -3.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -2.6320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192   -1.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -3.8631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -3.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507   -2.5153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5092   -3.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8677   -3.8313   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptanenitrile

>  <INPUT>
DTXSID10561152

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10561152

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptanenitrile

>  <CASRN>
26649-23-0

>  <INCHIKEY>
NCZCIONFCQOOAM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptanenitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC#N

>  <INCHI_STRING>
InChI=1S/C7H4F9N/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-2H2

>  <MOLECULAR_FORMULA>
C7H4F9N

>  <AVERAGE_MASS>
273.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
273.0200026

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.8156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    3.0239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    2.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    3.8395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    1.2045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    3.2623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    4.6550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    2.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    4.0779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    3.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953    4.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    3.4380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796    4.2661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043    5.8721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218    3.5383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6640    4.3539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3465    2.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID30895648

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895648

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl 2-methylprop-2-enoate

>  <CASRN>
243842-15-1

>  <INCHIKEY>
WOISXUMMZSMYSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F9O2/c1-6(2)7(21)22-5-3-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h1,3-5H2,2H3

>  <MOLECULAR_FORMULA>
C11H11F9O2

>  <AVERAGE_MASS>
346.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.061533061

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl carbonochloridate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -2.1058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.1956   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714   -0.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256    0.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    1.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -0.6674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    1.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    2.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    0.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    2.2899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    3.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6901    1.0356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885    3.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427    3.9930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9444    1.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4369    4.5338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl carbonochloridate

>  <INPUT>
DTXSID00838885

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00838885

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl carbonochloridate

>  <CASRN>
821806-42-2

>  <INCHIKEY>
DDWXIFAGBUZUHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl carbonochloridate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C8H6ClF9O2/c9-4(19)20-3-1-2-5(10,11)6(12,13)7(14,15)8(16,17)18/h1-3H2

>  <MOLECULAR_FORMULA>
C8H6ClF9O2

>  <AVERAGE_MASS>
340.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.9912606

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl iodide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -0.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.5653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    0.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -1.0219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    1.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.4353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    1.8482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407    0.5871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    2.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889    3.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    1.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    4.0443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl iodide

>  <INPUT>
DTXSID40475879

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40475879

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl iodide

>  <CASRN>
183547-74-2

>  <INCHIKEY>
BPQUIZZKLVTZOY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-7-iodoheptane

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

>  <INCHI_STRING>
InChI=1S/C7H6F9I/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-3H2

>  <MOLECULAR_FORMULA>
C7H6F9I

>  <AVERAGE_MASS>
388.015

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.93705

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.4260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    1.6413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.4009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    2.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    3.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    3.2701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    4.6609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    2.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.0845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    3.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    4.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    3.4456   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636    4.2600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    5.8637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040    3.5333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6444    4.3602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl prop-2-enoate

>  <INPUT>
DTXSID90895629

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895629

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl prop-2-enoate

>  <CASRN>
443145-46-8

>  <INCHIKEY>
LXCDRWZGUKTECU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,7-Nonafluoroheptyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C10H9F9O2/c1-2-6(20)21-5-3-4-7(11,12)8(13,14)9(15,16)10(17,18)19/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C10H9F9O2

>  <AVERAGE_MASS>
332.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctan-1-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -2.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -2.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -4.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -4.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -5.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -5.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -7.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -7.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -8.6825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -9.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087  -10.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934  -11.5643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctan-1-ol

>  <INPUT>
DTXSID90895245

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895245

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctan-1-ol

>  <CASRN>
1404193-88-9

>  <INCHIKEY>
HANSJPPGCRVCPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F11O/c9-4(10,2-1-3-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h20H,1-3H2

>  <MOLECULAR_FORMULA>
C8H7F11O

>  <AVERAGE_MASS>
328.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
328.032124638

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanal
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.6068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    2.9966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    3.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.1509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    3.2137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    4.6034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.9543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.0171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    2.7577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    5.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565    4.8205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8159    4.1365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0754    4.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    4.2560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanal

>  <INPUT>
DTXSID30772920

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30772920

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanal

>  <CASRN>
195047-10-0

>  <INCHIKEY>
NNVYAYVEHCWCAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O

>  <INCHI_STRING>
InChI=1S/C8H5F11O/c9-4(10,2-1-3-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F11O

>  <AVERAGE_MASS>
326.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-(vinyloxy)undecan-2-ol
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.8925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.3951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -2.5962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -2.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -3.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.7400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -2.7782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.4315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828   -3.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -3.4818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -4.6828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216   -2.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797   -4.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882   -5.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4263   -4.8648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2027   -3.5182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7348   -6.0658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7729   -5.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5615   -4.2218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0693   -6.7695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1195   -6.2599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4662   -5.4714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5389   -3.9185   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8128   -6.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1594   -5.3743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5060   -6.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8526   -5.2773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-(vinyloxy)undecan-2-ol

>  <INPUT>
DTXSID00881159

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881159

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-(vinyloxy)undecan-2-ol

>  <CASRN>
94159-86-1

>  <INCHIKEY>
XLLVATUSJHKQQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Ethenyloxy)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

>  <SMILES>
OC(COC=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F17O2/c1-2-32-4-5(31)3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2

>  <MOLECULAR_FORMULA>
C13H9F17O2

>  <AVERAGE_MASS>
520.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-phenoxyundecan-2-ol
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -3.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -3.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -1.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.4709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -3.7675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -4.1543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448   -4.9112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -2.8929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -1.5474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545   -2.3042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836   -4.8439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -5.2308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9723   -5.9876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1328   -4.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6787   -2.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4111   -3.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1588   -5.5167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0992   -6.1222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9661   -6.5763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034   -4.7094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6480   -5.3149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7489   -6.5427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8926   -4.5075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9935   -3.0779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2382   -2.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4828   -2.8761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3391   -0.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7274   -2.0688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5837   -0.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8283   -0.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-phenoxyundecan-2-ol

>  <INPUT>
DTXSID10881165

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881165

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-phenoxyundecan-2-ol

>  <CASRN>
94159-91-8

>  <INCHIKEY>
LXBFURBCWJWTTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-phenoxyundecan-2-ol

>  <SMILES>
OC(COC1=CC=CC=C1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H11F17O2/c18-10(19,6-8(35)7-36-9-4-2-1-3-5-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5,8,35H,6-7H2

>  <MOLECULAR_FORMULA>
C17H11F17O2

>  <AVERAGE_MASS>
570.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.048758365

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.6559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -1.3846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -2.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -2.0769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -3.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -2.7692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821   -1.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -3.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -3.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302   -2.1133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -4.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0889   -4.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -2.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966   -5.3562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4370   -4.8460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2265   -3.4979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -6.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7852   -5.5505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5747   -4.2023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0929   -6.7529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1333   -6.2428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4815   -5.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5544   -3.8987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8296   -6.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1778   -5.3562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5259   -6.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5988   -7.4573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8741   -5.2590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9470   -3.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2222   -5.9513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID20380871

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20380871

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate

>  <CASRN>
93706-76-4

>  <INCHIKEY>
DCXZWVLJCYXHDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H11F17O3/c1-5(2)7(34)35-4-6(33)3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6,33H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C15H11F17O3

>  <AVERAGE_MASS>
562.223

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
562.043672985

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-iodoundecan-1-ol
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -2.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -2.8055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    1.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    1.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    3.1941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    3.2670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    3.2670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    4.7487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    4.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    4.8215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    6.3032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    6.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    6.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    7.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    7.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    9.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    9.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    9.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   10.9669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   11.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   11.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   12.5214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   14.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   12.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   12.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-iodoundecan-1-ol

>  <INPUT>
DTXSID50895468

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895468

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-iodoundecan-1-ol

>  <CASRN>
38550-45-7

>  <INCHIKEY>
WNOHMWCTVWXSJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-iodoundecan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H6F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,30H,1-2H2

>  <MOLECULAR_FORMULA>
C11H6F17IO

>  <AVERAGE_MASS>
604.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.91919

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-undecen-1-ol
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.5500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -1.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -3.2087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -0.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -2.6350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -1.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -3.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999   -3.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861   -1.9337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -4.5262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599   -3.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -2.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -5.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -4.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3061   -3.2512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798   -5.2699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6661   -3.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211   -6.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2398   -5.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -5.1424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9598   -5.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3198   -5.0149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-undecen-1-ol

>  <INPUT>
DTXSID70379992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379992

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-undecen-1-ol

>  <CASRN>
2340-84-3

>  <INCHIKEY>
SZUDACTYWYPFLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundec-2-en-1-ol

>  <SMILES>
OCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2,29H,3H2

>  <MOLECULAR_FORMULA>
C11H5F17O

>  <AVERAGE_MASS>
476.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
476.006893552

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanal
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -4.2675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -4.2675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -5.7149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -5.7149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -7.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -7.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -7.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -8.6847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -8.6098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -8.6098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241  -10.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234  -10.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213  -10.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989  -11.5795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485  -11.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961  -11.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738  -13.0270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589  -13.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337  -15.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188  -15.9094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanal

>  <INPUT>
DTXSID40895452

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895452

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanal

>  <CASRN>
42028-44-4

>  <INCHIKEY>
KNVPMALQUMQUQP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanal

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O

>  <INCHI_STRING>
InChI=1S/C11H5F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C11H5F17O

>  <AVERAGE_MASS>
476.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
476.006893552

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanenitrile
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.8273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -2.8273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -4.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -4.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -5.7296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -5.7296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -7.1807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -7.1807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -8.7070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -8.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -8.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254  -10.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257  -10.0831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267  -10.0831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005  -11.6093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507  -11.5342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018  -11.5342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755  -13.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642  -13.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392  -15.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143  -16.6884   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanenitrile

>  <INPUT>
DTXSID80895431

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895431

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanenitrile

>  <CASRN>
26649-26-3

>  <INCHIKEY>
XDVOHXVWJNEFGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanenitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC#N

>  <INCHI_STRING>
InChI=1S/C11H4F17N/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F17N

>  <AVERAGE_MASS>
473.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.007227904

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.8133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    2.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    3.0154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.3879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    2.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    3.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    1.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    3.2532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    4.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    2.0145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    4.0665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    5.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    2.8278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    4.8797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    6.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    3.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    5.6930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    7.0819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966    4.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096    6.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    7.8952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6353    5.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483    7.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871    6.5939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258    7.4072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8645    6.6815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1032    7.4948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0281    9.0963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    6.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5806    7.5824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2668    5.3177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID60895914

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895914

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl 2-methylprop-2-enoate

>  <CASRN>
150625-20-0

>  <INCHIKEY>
QOIKFYLOUXBJNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H11F17O2/c1-6(2)7(33)34-5-3-4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1,3-5H2,2H3

>  <MOLECULAR_FORMULA>
C15H11F17O2

>  <AVERAGE_MASS>
546.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
546.048758365

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.7261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.8834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.2935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.5302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -1.9402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -0.5673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -3.1769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -2.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -1.2140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -3.8236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644   -3.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7040   -1.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176   -4.4703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2372   -3.8917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769   -2.5188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -5.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6101   -4.5384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4497   -3.1656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9634   -5.7751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9830   -5.1852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8226   -3.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3363   -6.4219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3559   -5.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7287   -4.9923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4239   -7.2615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7968   -7.9082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1697   -7.0686   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8649   -9.3378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2378   -9.9845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282   -9.9845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3058  -11.4141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6962  -11.4141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0691  -12.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione

>  <INPUT>
DTXSID10382162

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10382162

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione

>  <CASRN>
141522-69-2

>  <INCHIKEY>
BMPCOBJGKAQEOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-phenylundecane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C17H7F17O2/c18-10(19,9(36)6-8(35)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C17H7F17O2

>  <AVERAGE_MASS>
566.214

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
566.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-iodotridecan-1-ol
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.7037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -2.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -2.8148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    1.6379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    3.1910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    3.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.7440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    4.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    4.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    6.2970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    6.3698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    6.3698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    7.8500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    7.9228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    7.9228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    9.4030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    9.4758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.4758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   10.9560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   11.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   11.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   12.5090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   12.5818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   12.5818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   14.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   14.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   14.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   15.6151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   17.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   15.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   15.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-iodotridecan-1-ol

>  <INPUT>
DTXSID30895507

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895507

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-iodotridecan-1-ol

>  <CASRN>
38550-46-8

>  <INCHIKEY>
QUGHSSKHWRLWSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-iodotridecan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2

>  <MOLECULAR_FORMULA>
C13H6F21IO

>  <AVERAGE_MASS>
704.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
703.9128

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluorotridecanenitrile
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -4.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -4.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -5.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -5.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -7.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -8.6288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -8.6288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252  -10.1545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254  -10.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259  -10.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003  -11.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504  -11.5301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010  -11.5301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753  -13.0557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753  -12.9807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760  -12.9807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503  -14.5064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003  -14.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510  -14.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254  -15.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135  -16.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885  -18.1329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635  -19.5836   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluorotridecanenitrile

>  <INPUT>
DTXSID00895514

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895514

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluorotridecanenitrile

>  <CASRN>
140834-59-9

>  <INCHIKEY>
FZCXKUMBLKTHGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluorotridecanenitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC#N

>  <INCHI_STRING>
InChI=1S/C13H4F21N/c14-4(15,2-1-3-35)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h1-2H2

>  <MOLECULAR_FORMULA>
C13H4F21N

>  <AVERAGE_MASS>
573.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.000840556

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-iodopentadecan-1-ol
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.1103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.8016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    1.6251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    3.1775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    3.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    3.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    4.7299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    4.8027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    4.8027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    6.2823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    6.3550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    6.3550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    7.8347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    7.9074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    7.9074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    9.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    9.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    9.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   10.9394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   11.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   11.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   12.4918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   12.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   12.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   14.0442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   14.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   14.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   15.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   15.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   15.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   17.1489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   17.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   17.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   18.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   20.2537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   18.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   18.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-iodopentadecan-1-ol

>  <INPUT>
DTXSID00895559

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895559

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-iodopentadecan-1-ol

>  <CASRN>
80459-24-1

>  <INCHIKEY>
ZEYGPNNBXJHOQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-iodopentadecan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H6F25IO/c16-4(17,1-3(41)2-42)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,42H,1-2H2

>  <MOLECULAR_FORMULA>
C15H6F25IO

>  <AVERAGE_MASS>
804.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
803.90641

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.3792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.5256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    3.7958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    3.5639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    4.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    3.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    5.3580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    4.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    2.3312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    4.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    5.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    3.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    5.1750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    3.9422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    6.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    5.9805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    7.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    4.7478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    6.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    5.5655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    8.1774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877    7.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834    6.3711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    8.9829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0204    8.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531    7.7136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799    6.2734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4858    8.5192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185    7.8235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol

>  <INPUT>
DTXSID20880568

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880568

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol

>  <CASRN>
67824-44-6

>  <INCHIKEY>
FYPAMSWJAKTIGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol

>  <SMILES>
OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H7F19O2/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32-33H,1-2H2

>  <MOLECULAR_FORMULA>
C12H7F19O2

>  <AVERAGE_MASS>
544.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
544.014264562

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    2.3636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.6656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    1.6656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.4531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    3.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    0.9675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -0.2449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    2.3269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    0.2572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130   -0.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -0.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -1.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664    0.9185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2298   -1.1389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317   -2.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258    0.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5892   -1.8370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8911   -3.0494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9486   -2.5351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2505   -3.7475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7446   -3.7475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.5186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5406   -4.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1040   -2.9515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0343   -4.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3489   -0.5021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6183   -1.9717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2792   -0.3184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol

>  <INPUT>
DTXSID30379913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379913

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol

>  <CASRN>
65726-35-4

>  <INCHIKEY>
MFHOUSVHHLOPGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F19IO/c13-4(14,1-3(32)2-33)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2H2

>  <MOLECULAR_FORMULA>
C12H6F19IO

>  <AVERAGE_MASS>
654.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
653.91599

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-phenylnonane-1,3-dione
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.6456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.2911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -2.5256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -1.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.5889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -3.1939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -2.6049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -1.2345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134   -3.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521   -3.2731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -1.9027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839   -4.5076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225   -3.9187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606   -2.5483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769   -5.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5929   -4.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9633   -3.7488   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6609   -6.0140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0313   -6.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4017   -5.8214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0992   -8.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4696   -8.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8647   -8.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5376  -10.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9327  -10.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3031  -10.8727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-phenylnonane-1,3-dione

>  <INPUT>
DTXSID50382161

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50382161

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-phenylnonane-1,3-dione

>  <CASRN>
99338-16-6

>  <INCHIKEY>
JPSBONQIRUMUCY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-phenylnonane-1,3-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H7F13O2/c16-10(17,9(30)6-8(29)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C15H7F13O2

>  <AVERAGE_MASS>
466.198

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.6538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -1.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -2.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -2.0824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185   -0.7385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -3.2810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -2.7725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -1.4286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -3.9710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -3.4747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   -2.1308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171   -4.6732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0632   -4.1648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8501   -2.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610   -5.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4070   -4.8670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7509   -4.0800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8235   -2.5303   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0948   -4.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4386   -3.9953   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7825   -4.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8551   -6.1019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1263   -3.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1990   -2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4702   -4.6127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID20379861

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379861

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate

>  <CASRN>
86994-47-0

>  <INCHIKEY>
QJNMSQFOKUQZBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C13H11F13O3

>  <AVERAGE_MASS>
462.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.050060333

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodononan-1-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.7054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -2.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.8093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.6418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    1.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    1.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    3.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    3.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    4.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    4.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    4.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    6.3117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    6.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    6.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    7.8684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    7.9413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    7.9413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    9.4250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   10.9817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    9.4980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    9.4980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodononan-1-ol

>  <INPUT>
DTXSID00895352

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895352

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodononan-1-ol

>  <CASRN>
38550-44-6

>  <INCHIKEY>
JIDYQTCBVGBFDH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-iodononan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H6F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,24H,1-2H2

>  <MOLECULAR_FORMULA>
C9H6F13IO

>  <AVERAGE_MASS>
504.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.92558

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-methylnonanenitrile
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -1.3725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -1.3725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -2.8199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -2.8199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -4.2672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -4.2672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -5.7146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -5.7146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -7.2368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -7.1619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -7.1619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -8.6841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -8.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -8.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240  -10.1315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090  -10.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839  -12.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940  -10.0442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587  -13.7499   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  3  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-methylnonanenitrile

>  <INPUT>
DTXSID50895443

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895443

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-methylnonanenitrile

>  <CASRN>
1274722-59-6

>  <INCHIKEY>
RPDYMBHOOYCGKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-methylnonanenitrile

>  <SMILES>
CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C#N

>  <INCHI_STRING>
InChI=1/C10H6F13N/c1-4(3-24)2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4H,2H2,1H3

>  <MOLECULAR_FORMULA>
C10H6F13N

>  <AVERAGE_MASS>
387.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonen-1-ol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.6578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.8886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.7003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.9735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -0.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -3.2042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -2.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -1.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.8621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -3.2891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5756   -1.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -4.5199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485   -3.9469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337   -2.5888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907   -5.1777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5066   -4.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8647   -3.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2228   -4.4774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5808   -3.6923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonen-1-ol

>  <INPUT>
DTXSID80420762

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80420762

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonen-1-ol

>  <CASRN>
38550-47-9

>  <INCHIKEY>
ATYZUVRSTXBJLR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-2-en-1-ol

>  <SMILES>
OCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2,23H,3H2

>  <MOLECULAR_FORMULA>
C9H5F13O

>  <AVERAGE_MASS>
376.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonene
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -1.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.5512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.9772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -2.6363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -3.8693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -3.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5899   -1.9347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -4.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639   -3.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -2.6044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -5.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5246   -4.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852   -3.8375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459   -4.5072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonene

>  <INPUT>
DTXSID40896762

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896762

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonene

>  <CASRN>
63967-46-4

>  <INCHIKEY>
ZYHWHNDIVSRFMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-2-ene

>  <SMILES>
CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13/c1-2-3-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C9H5F13

>  <AVERAGE_MASS>
360.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
360.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    1.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -1.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    1.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.2566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    0.2175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863    0.2900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    1.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -1.1116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    0.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.9091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054   -1.0391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2794    0.4350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3519    1.9815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3519   -0.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8260    0.5075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6114   -0.6887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1580   -0.6162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9312    0.7250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9312   -1.8124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid

>  <INPUT>
DTXSID70379917

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379917

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid

>  <CASRN>
27854-30-4

>  <INCHIKEY>
AAEJJSZYNKXKSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)

>  <MOLECULAR_FORMULA>
C9H5F13O2

>  <AVERAGE_MASS>
392.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    3.0289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.4005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    2.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    3.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    1.2141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.2667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    4.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    2.0276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    4.0928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    5.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089    2.8537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    4.9063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    6.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    3.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    5.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128    4.9939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519    5.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3910    5.0941   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301    5.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5550    7.5222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8692    5.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1083    6.0203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7941    3.7423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID90895740

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895740

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 2-methylprop-2-enoate

>  <CASRN>
1228350-17-1

>  <INCHIKEY>
AIIUJTLQIOPZBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F13O2/c1-6(2)7(27)28-5-3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1,3-5H2,2H3

>  <MOLECULAR_FORMULA>
C13H11F13O2

>  <AVERAGE_MASS>
446.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.055145713

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl azide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.6997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -1.3146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.5444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.9719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.6149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -3.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -2.6293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127   -1.2722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -3.8591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -3.2866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697   -1.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279   -4.5164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422   -3.9545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9268   -2.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -5.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4993   -4.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8563   -3.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2134   -4.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5704   -3.7001   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9274   -4.3574   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2845   -5.0147   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl azide

>  <INPUT>
DTXSID60465994

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60465994

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl azide

>  <CASRN>
852527-60-7

>  <INCHIKEY>
DQEDVGBNEFVPEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
9-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorononane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C9H6F13N3/c10-4(11,2-1-3-24-25-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-3H2

>  <MOLECULAR_FORMULA>
C9H6F13N3

>  <AVERAGE_MASS>
403.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.035413324

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.7041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -1.9059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    0.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -1.4082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -2.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -0.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -2.1123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -0.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -3.3141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -2.8164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -1.4689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -4.0182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -3.5204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333   -4.7222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0849   -4.2245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739   -2.8771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -5.4263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -4.9286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7798   -4.1396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8527   -2.5857   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1273   -4.8436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one

>  <INPUT>
DTXSID40379924

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379924

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one

>  <CASRN>
77893-60-8

>  <INCHIKEY>
RRFHTSQSIQEIHY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-2-one

>  <SMILES>
CC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13O/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3

>  <MOLECULAR_FORMULA>
C9H5F13O

>  <AVERAGE_MASS>
376.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -2.6071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -2.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.7639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -3.3104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -2.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1722   -1.4551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -4.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300   -3.5044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181   -2.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266   -4.7049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0759   -4.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8641   -2.8617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848   -5.4082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219   -4.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679   -4.1229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8407   -2.5707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1139   -4.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4599   -4.0258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

>  <INPUT>
DTXSID10338588

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10338588

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

>  <CASRN>
107650-06-6

>  <INCHIKEY>
DAHZCNRVTNHGGR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol

>  <SMILES>
OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2

>  <MOLECULAR_FORMULA>
C9H7F13O2

>  <AVERAGE_MASS>
394.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl acrylate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.2125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.7795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -3.3343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -4.4602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -3.9406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -2.4683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -2.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -5.0665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -4.5468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -3.5942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.2165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.6279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    0.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    1.4723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -1.0393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.9527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.3464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -1.0826   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760    1.2125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    0.6062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278    1.4723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979    3.1611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    0.8661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795    1.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl acrylate

>  <INPUT>
DTXSID80703062

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80703062

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl acrylate

>  <CASRN>
16083-75-3

>  <INCHIKEY>
LEAPLXCRUNAADY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl prop-2-enoate

>  <SMILES>
OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F15O3/c1-2-6(30)31-4-5(29)3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h2,5,29H,1,3-4H2

>  <MOLECULAR_FORMULA>
C13H9F15O3

>  <AVERAGE_MASS>
498.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
498.031216595

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    2.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    2.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.6658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.6658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    3.0253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.9554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.2572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    2.3149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    0.2572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.9554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    1.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8713   -0.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142    1.1023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -1.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -1.1391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -2.3517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0270   -2.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312   -0.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8231   -3.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   -1.5555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3166   -3.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6315    0.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9010   -0.5757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5615    1.0778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol

>  <INPUT>
DTXSID20379907

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379907

>  <PREFERRED_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol

>  <CASRN>
16083-62-8

>  <INCHIKEY>
MGICORPGWNJZPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol

>  <SMILES>
OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2H2

>  <MOLECULAR_FORMULA>
C10H6F15IO

>  <AVERAGE_MASS>
554.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.92238

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    2.7634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.5311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    3.7966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    3.5726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    4.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    3.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    5.0165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    5.1410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    2.3402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    4.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    3.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    5.7634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    5.1908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    4.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    3.0249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808    5.2779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132    4.5560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    5.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    6.9584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778    4.6431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2032    3.1991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102    5.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID80379882

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379882

>  <PREFERRED_NAME>
4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate

>  <CASRN>
16083-79-7

>  <INCHIKEY>
LZKRGSPBGVICLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C12H11F11O3

>  <AVERAGE_MASS>
412.199

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.053254007

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5-Tetrafluoro-5-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]pentanoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    1.6455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    3.2173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    3.2173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    4.7154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    2.0016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    6.2872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    4.7891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    4.7891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.7859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    2.7998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    4.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    1.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    3.5857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    5.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    5.9556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    7.5274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    5.2434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5-Tetrafluoro-5-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]pentanoic acid

>  <INPUT>
DTXSID20896563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896563

>  <PREFERRED_NAME>
4,4,5,5-Tetrafluoro-5-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]pentanoic acid

>  <CASRN>
28793-36-4

>  <INCHIKEY>
JWVXDTVHAVXNHK-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5-Tetrafluoro-5-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]pentanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F11O3/c9-4(10,2-1-3(20)21)8(18,19)22-5(11,6(12,13)14)7(15,16)17/h1-2H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C8H5F11O3

>  <AVERAGE_MASS>
358.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5,5-Tetramethyl-2-[5-(tridecafluorohexyl)thiophen-2-yl]-1,3,2-dioxaborolane
Actelion Java MolfileCreator 1.0

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.9333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.3508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.1474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.5051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -1.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -2.4806   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    2.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    2.5788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.0770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -3.8314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.4069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    4.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    4.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    5.6489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -4.6173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -3.7577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    7.2207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -5.6366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -5.6366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -4.9735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -3.0455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    7.2944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    7.2944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    8.7926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    8.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    8.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   10.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   11.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   10.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   10.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5,5-Tetramethyl-2-[5-(tridecafluorohexyl)thiophen-2-yl]-1,3,2-dioxaborolane

>  <INPUT>
DTXSID30896216

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896216

>  <PREFERRED_NAME>
4,4,5,5-Tetramethyl-2-[5-(tridecafluorohexyl)thiophen-2-yl]-1,3,2-dioxaborolane

>  <CASRN>
1338083-27-4

>  <INCHIKEY>
SCCANANFFIZWAW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5-Tetramethyl-2-[5-(tridecafluorohexyl)thiophen-2-yl]-1,3,2-dioxaborolane

>  <SMILES>
CC1(C)OB(OC1(C)C)C1=CC=C(S1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14BF13O2S/c1-9(2)10(3,4)32-17(31-9)8-6-5-7(33-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h5-6H,1-4H3

>  <MOLECULAR_FORMULA>
C16H14BF13O2S

>  <AVERAGE_MASS>
528.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
528.059997

>  <MOL_FILE>
MOL_FILE

$$$$
4,4,5-Trifluoro-2,5-bis(trifluoromethyl)- 1,3-Dioxolane-2-carbonyl fluoride
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.0928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.5628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.7794   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.7794   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    0.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -3.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -3.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    2.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    1.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -4.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -3.1720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -3.1720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -4.7812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -5.1835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -5.2454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -6.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
4,4,5-Trifluoro-2,5-bis(trifluoromethyl)- 1,3-Dioxolane-2-carbonyl fluoride

>  <INPUT>
DTXSID70884379

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70884379

>  <PREFERRED_NAME>
4,4,5-Trifluoro-2,5-bis(trifluoromethyl)- 1,3-Dioxolane-2-carbonyl fluoride

>  <CASRN>
7385-65-1

>  <INCHIKEY>
IHZQVNJWZLTECJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5-Trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

>  <SMILES>
FC(=O)C1(OC(F)(F)C(F)(O1)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F10O3/c7-1(17)2(4(9,10)11)18-3(8,5(12,13)14)6(15,16)19-2

>  <MOLECULAR_FORMULA>
C6F10O3

>  <AVERAGE_MASS>
310.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
309.96877549

>  <MOL_FILE>
MOL_FILE

$$$$
4,4-Bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    0.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.0984   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    2.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -2.1274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    0.8977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    2.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    2.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.1967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    4.0211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    4.0211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    5.5213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    7.0953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    5.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
4,4-Bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID50895463

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895463

>  <PREFERRED_NAME>
4,4-Bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
145327-73-7

>  <INCHIKEY>
LJBIKALQNZIBRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4-Bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane

>  <SMILES>
CCSC(SCC)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H11F7S2/c1-3-16-5(17-4-2)6(9,10)7(11,12)8(13,14)15/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H11F7S2

>  <AVERAGE_MASS>
304.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.019039843

>  <MOL_FILE>
MOL_FILE

$$$$
4,4-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]pentanoic acid
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.8008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.8008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.5892   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.4189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.1683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    0.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.6385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.8870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699    1.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -2.8582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    2.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    0.9609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -2.7842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -4.0778   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.0553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.4681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    2.4886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382    2.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -0.2587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049    0.2464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    3.8561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    1.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.2770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0057    1.6139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904   -0.9733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5724   -0.4681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    4.0778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324    2.0574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171    4.6445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3732    0.8993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579   -1.6878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9399   -1.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3074   -1.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7407    0.1848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253   -2.4023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
4,4-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]pentanoic acid

>  <INPUT>
DTXSID20607131

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20607131

>  <PREFERRED_NAME>
4,4-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]pentanoic acid

>  <CASRN>
92886-04-9

>  <INCHIKEY>
IBWLYZQXVSGTFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4-Bis[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]pentanoic acid

>  <SMILES>
CC(CCC(O)=O)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H16F18O2S2/c1-9(3-2-8(36)37,38-6-4-10(18,19)12(22,23)14(26,27)16(30,31)32)39-7-5-11(20,21)13(24,25)15(28,29)17(33,34)35/h2-7H2,1H3,(H,36,37)

>  <MOLECULAR_FORMULA>
C17H16F18O2S2

>  <AVERAGE_MASS>
658.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
658.030429037

>  <MOL_FILE>
MOL_FILE

$$$$
4,4-bis(Trifluoromethyl)-4-fluoropropanoic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.8459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -1.3897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -2.5860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -2.0905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -0.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -2.7793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -0.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    1.4984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    2.2839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    1.5951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544    3.8306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,4-bis(Trifluoromethyl)-4-fluoropropanoic acid

>  <INPUT>
DTXSID80380256

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80380256

>  <PREFERRED_NAME>
4,4-bis(Trifluoromethyl)-4-fluoropropanoic acid

>  <CASRN>
243139-62-0

>  <INCHIKEY>
ZKMKCYOZMOVHGJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)CCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)-2-penten-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.3811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    2.7622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    0.2240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    2.8368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.4977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    1.0327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -1.0078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    2.4138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.1991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -2.2396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.0949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)-2-penten-1-ol

>  <INPUT>
DTXSID60896320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896320

>  <PREFERRED_NAME>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)-2-penten-1-ol

>  <CASRN>
261760-25-2

>  <INCHIKEY>
RLTYZSOFMJFAHD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol

>  <SMILES>
OCC(I)=CC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F7IO/c7-4(5(8,9)10,6(11,12)13)1-3(14)2-15/h1,15H,2H2

>  <MOLECULAR_FORMULA>
C6H4F7IO

>  <AVERAGE_MASS>
351.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.91951

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.1379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.6807   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -3.3614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -4.5848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -2.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -4.0781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -1.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.9763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -3.7815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -4.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -5.3016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol

>  <INPUT>
DTXSID70382168

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70382168

>  <PREFERRED_NAME>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol

>  <CASRN>
114810-56-9

>  <INCHIKEY>
VCOYOPKEJYAJCN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol

>  <SMILES>
OCC(I)CC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F7IO/c7-4(5(8,9)10,6(11,12)13)1-3(14)2-15/h3,15H,1-2H2

>  <MOLECULAR_FORMULA>
C6H6F7IO

>  <AVERAGE_MASS>
354.006

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.93516

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentan-1-ol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -1.3708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.3708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.8912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -2.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -4.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.2620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -4.2620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -5.7824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -6.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -5.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -7.7389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -7.2280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -8.9726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -8.4617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -6.9289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -8.6736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -9.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985  -10.8419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentan-1-ol

>  <INPUT>
DTXSID50896495

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896495

>  <PREFERRED_NAME>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentan-1-ol

>  <CASRN>
243128-41-8

>  <INCHIKEY>
UDRGWQXICZMATL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentan-1-ol

>  <SMILES>
OCCCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H7F11O2/c9-4(2-1-3-20,6(12,13)14)21-8(18,19)5(10,11)7(15,16)17/h20H,1-3H2

>  <MOLECULAR_FORMULA>
C8H7F11O2

>  <AVERAGE_MASS>
344.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
344.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -2.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -2.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -4.3226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -4.2481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -4.2481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -5.7635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -6.4840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -5.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -7.7137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -7.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -8.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -8.4341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -6.9063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -8.6453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -9.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835  -10.8066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -8.5583   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

>  <INPUT>
DTXSID00896501

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896501

>  <PREFERRED_NAME>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

>  <CASRN>
243128-40-7

>  <INCHIKEY>
PBCSXNBWNQQSMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

>  <SMILES>
OC(=O)CCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H5F11O3/c9-4(6(12,13)14,2-1-3(20)21)22-8(18,19)5(10,11)7(15,16)17/h1-2H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C8H5F11O3

>  <AVERAGE_MASS>
358.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,5-Tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}-N-propylpentan-1-amine
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.2243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -1.9416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -0.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.4486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -3.1535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -3.6729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -4.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -2.8814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -4.8972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -4.8230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -4.7488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -3.2401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -6.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -1.6571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -3.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -6.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -6.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -7.6920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070   -8.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -9.1142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -7.0366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -9.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9146   -5.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835   -7.7539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -5.4660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -8.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624  -10.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724  -10.8579   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763  -12.0822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490  -11.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801  -13.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520  -12.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839  -14.5308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528  -12.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558  -14.0237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277  -11.9956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034  -12.7129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791  -11.9090   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452  -12.6263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695  -11.8225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938  -12.5397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,5-Tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}-N-propylpentan-1-amine

>  <INPUT>
DTXSID10896537

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896537

>  <PREFERRED_NAME>
4,5,5,5-Tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}-N-propylpentan-1-amine

>  <CASRN>
928655-42-9

>  <INCHIKEY>
NCAHMWXMGORZAL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,5-Tetrafluoro-4-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}-N-propylpentan-1-amine

>  <SMILES>
CCCNCCCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H14F23NO3/c1-2-5-41-6-3-4-7(18,11(23,24)25)42-16(37,38)9(21,13(29,30)31)44-17(39,40)10(22,14(32,33)34)43-15(35,36)8(19,20)12(26,27)28/h41H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C17H14F23NO3

>  <AVERAGE_MASS>
717.266

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
717.060641064

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,5,6,6,7,7,8,8,9,9,9-Dodecafluoro-1,3-nonadiene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.4322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -2.0801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.0801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -1.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.3191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -2.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -1.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -3.9898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -3.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -2.0233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -4.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -4.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -2.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -5.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -4.7400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205   -5.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7976   -3.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -5.9789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,5,6,6,7,7,8,8,9,9,9-Dodecafluoro-1,3-nonadiene

>  <INPUT>
DTXSID10823025

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10823025

>  <PREFERRED_NAME>
4,5,5,6,6,7,7,8,8,9,9,9-Dodecafluoro-1,3-nonadiene

>  <CASRN>
74338-55-9

>  <INCHIKEY>
NUPKTKVGELCXPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,5,6,6,7,7,8,8,9,9,9-Dodecafluoronona-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C9H4F12/c1-2-3-4(10)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h2-3H,1H2

>  <MOLECULAR_FORMULA>
C9H4F12

>  <AVERAGE_MASS>
340.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.012138085

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,6,7-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-hydroxy-2-benzofuran-1(3H)-one
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -2.1302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -2.8280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -2.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.6527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.6244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -4.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.0323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438   -2.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    1.4201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008   -1.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -3.1341   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027   -3.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -1.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -4.3461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3616   -3.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -5.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -3.5503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516   -5.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7206   -4.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1574   -2.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942   -5.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
4,5,6,7-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-hydroxy-2-benzofuran-1(3H)-one

>  <INPUT>
DTXSID50896450

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896450

>  <PREFERRED_NAME>
4,5,6,7-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-hydroxy-2-benzofuran-1(3H)-one

>  <CASRN>
1419865-32-9

>  <INCHIKEY>
MBYFCFZVSBVQKD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,6,7-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-hydroxy-2-benzofuran-1(3H)-one

>  <SMILES>
OC1(OC(=O)C2=C(F)C(F)=C(F)C(F)=C12)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11HF11O3/c12-3-1-2(4(13)6(15)5(3)14)8(24,25-7(1)23)9(16,10(17,18)19)11(20,21)22/h24H

>  <MOLECULAR_FORMULA>
C11HF11O3

>  <AVERAGE_MASS>
390.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.975003685

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,6,7-Tetrafluoro-3-(heptafluoropropyl)-1H-indazole
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.1232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    0.0982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -2.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    1.6691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -0.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -4.2465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -2.0373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -0.0491   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579   -2.4423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170   -1.1782   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102   -3.7924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -4.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -3.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -5.1424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -5.5474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -4.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -6.4924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670   -7.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -6.8975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121   -5.9402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
4,5,6,7-Tetrafluoro-3-(heptafluoropropyl)-1H-indazole

>  <INPUT>
DTXSID60896183

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896183

>  <PREFERRED_NAME>
4,5,6,7-Tetrafluoro-3-(heptafluoropropyl)-1H-indazole

>  <CASRN>
1610931-26-4

>  <INCHIKEY>
FTSFKJUGJTZVJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,6,7-Tetrafluoro-3-(heptafluoropropyl)-1H-indazole

>  <SMILES>
FC1=C(F)C(F)=C(F)C2=C1NN=C2C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF11N2/c11-2-1-6(5(14)4(13)3(2)12)22-23-7(1)8(15,16)9(17,18)10(19,20)21/h(H,22,23)

>  <MOLECULAR_FORMULA>
C10HF11N2

>  <AVERAGE_MASS>
358.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.996407833

>  <MOL_FILE>
MOL_FILE

$$$$
4,5,6,7-Tetrafluoro-3-(nonafluorobutyl)-1H-indazole
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.7005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.1260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    0.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -2.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -2.8264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    1.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.6022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -4.2520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -2.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.0492   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -2.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -1.1797   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -3.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -4.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174   -3.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -5.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -5.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704   -4.5838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3242   -6.4885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -6.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8234   -5.9355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -7.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -9.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -8.2458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3764   -7.2873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Molecule Name>
4,5,6,7-Tetrafluoro-3-(nonafluorobutyl)-1H-indazole

>  <INPUT>
DTXSID20896220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896220

>  <PREFERRED_NAME>
4,5,6,7-Tetrafluoro-3-(nonafluorobutyl)-1H-indazole

>  <CASRN>
1610931-28-6

>  <INCHIKEY>
PCLWKPYPGDOCHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5,6,7-Tetrafluoro-3-(nonafluorobutyl)-1H-indazole

>  <SMILES>
FC1=C(F)C(F)=C(F)C2=C1NN=C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11HF13N2/c12-2-1-6(5(15)4(14)3(2)13)25-26-7(1)8(16,17)9(18,19)10(20,21)11(22,23)24/h(H,25,26)

>  <MOLECULAR_FORMULA>
C11HF13N2

>  <AVERAGE_MASS>
408.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.993214159

>  <MOL_FILE>
MOL_FILE

$$$$
4,5-Dibromo-1,1,1,2,2,3,3-heptafluoropentane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.7728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    2.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    2.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    3.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -1.3282   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    3.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    5.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    6.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    5.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    5.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
4,5-Dibromo-1,1,1,2,2,3,3-heptafluoropentane

>  <INPUT>
DTXSID70895162

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895162

>  <PREFERRED_NAME>
4,5-Dibromo-1,1,1,2,2,3,3-heptafluoropentane

>  <CASRN>
377-46-8

>  <INCHIKEY>
BTZKXQHJFPEDEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5-Dibromo-1,1,1,2,2,3,3-heptafluoropentane

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

>  <INCHI_STRING>
InChI=1/C5H3Br2F7/c6-1-2(7)3(8,9)4(10,11)5(12,13)14/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3Br2F7

>  <AVERAGE_MASS>
355.876

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.848973

>  <MOL_FILE>
MOL_FILE

$$$$
4,5-Dichloro-1,1,1,2,2,3,3-heptafluoropentane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.7728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    2.3183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    2.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    3.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -1.3282   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    3.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    5.4094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    6.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    5.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    5.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
4,5-Dichloro-1,1,1,2,2,3,3-heptafluoropentane

>  <INPUT>
DTXSID30895163

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895163

>  <PREFERRED_NAME>
4,5-Dichloro-1,1,1,2,2,3,3-heptafluoropentane

>  <CASRN>
577773-57-0

>  <INCHIKEY>
PXVLLIXMQNNYBT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5-Dichloro-1,1,1,2,2,3,3-heptafluoropentane

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

>  <INCHI_STRING>
InChI=1/C5H3Cl2F7/c6-1-2(7)3(8,9)4(10,11)5(12,13)14/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3Cl2F7

>  <AVERAGE_MASS>
266.97

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.9500026

>  <MOL_FILE>
MOL_FILE

$$$$
4,5-Dichloroperfluoro-3-oxapentanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.6886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.7642   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -1.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    0.2268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.0207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -0.2142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -1.7390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -2.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -3.5158   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   -1.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -2.9865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -2.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.2341   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -4.7633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Molecule Name>
4,5-Dichloroperfluoro-3-oxapentanesulfonyl fluoride

>  <INPUT>
DTXSID10893349

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893349

>  <PREFERRED_NAME>
4,5-Dichloroperfluoro-3-oxapentanesulfonyl fluoride

>  <CASRN>
144728-59-6

>  <INCHIKEY>
WQZTYCMAGDYRFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(1,2-Dichloro-1,2,2-trifluoroethoxy)-1,1,2,2-tetrafluoroethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1/C4Cl2F8O3S/c5-1(7,8)2(6,9)17-3(10,11)4(12,13)18(14,15)16

>  <MOLECULAR_FORMULA>
C4Cl2F8O3S

>  <AVERAGE_MASS>
350.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.8817457

>  <MOL_FILE>
MOL_FILE

$$$$
4,5-Dihydro-2-phenyl-α-((perfluorohexyl)ethyloxy)methyl-1H-Imidazole-1-ethanol
Actelion Java MolfileCreator 1.0

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    1.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.9342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.0670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    3.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.6911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    2.5583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    4.0376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.2367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    3.1040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    4.5832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.7823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    3.6617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    5.1288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    2.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718    4.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    5.6865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5295    2.8736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4510    4.7529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5907    3.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0700    4.4013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2339    3.5041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7010    4.0497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0890    5.5653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8650    3.1525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3321    3.6981   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5931    2.9342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8899    5.1773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8420    3.8436   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6659    1.5399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4419    5.2500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0117    0.8487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4655    0.8487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0845   -0.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5383   -0.5577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8841   -1.2610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 30 32  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
4,5-Dihydro-2-phenyl-α-((perfluorohexyl)ethyloxy)methyl-1H-Imidazole-1-ethanol

>  <INPUT>
DTXSID80897475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897475

>  <PREFERRED_NAME>
4,5-Dihydro-2-phenyl-α-((perfluorohexyl)ethyloxy)methyl-1H-Imidazole-1-ethanol

>  <CASRN>
1363391-48-3

>  <INCHIKEY>
RRBZUUUVOKHTLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2-Phenyl-4,5-dihydro-1H-imidazol-1-yl)-3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]propan-2-ol

>  <SMILES>
OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN1CCN=C1C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C20H19F13N2O2/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)6-9-37-11-13(36)10-35-8-7-34-14(35)12-4-2-1-3-5-12/h1-5,13,36H,6-11H2

>  <MOLECULAR_FORMULA>
C20H19F13N2O2

>  <AVERAGE_MASS>
566.363

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
566.123893979

>  <MOL_FILE>
MOL_FILE

$$$$
4,5-Epoxy-1,1,2,3,3,4,5,5-octafluoropent-1-ene
Actelion Java MolfileCreator 1.0

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    1.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    2.5501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    2.1191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    1.2451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    3.6516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    3.9868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    3.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    5.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    5.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    5.2559   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    6.5370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.5546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    7.5546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
4,5-Epoxy-1,1,2,3,3,4,5,5-octafluoropent-1-ene

>  <INPUT>
DTXSID20880220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880220

>  <PREFERRED_NAME>
4,5-Epoxy-1,1,2,3,3,4,5,5-octafluoropent-1-ene

>  <CASRN>
15453-08-4

>  <INCHIKEY>
ZHOFEJCLMUIOIW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(1,1,2,3,3-pentafluoroprop-2-en-1-yl)oxirane

>  <SMILES>
FC(F)=C(F)C(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C5F8O/c6-1(2(7)8)3(9,10)4(11)5(12,13)14-4

>  <MOLECULAR_FORMULA>
C5F8O

>  <AVERAGE_MASS>
228.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
227.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
4,6-Bis[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazin-2-amine
Actelion Java MolfileCreator 1.0

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -1.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -2.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -2.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -4.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -4.2336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -4.2336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -5.7438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -5.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -5.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -7.1798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -7.1055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -7.1055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -8.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -8.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -8.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199  -10.0517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940  -10.7696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682  -12.2056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423  -12.9236   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427  -12.9236   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166  -14.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170  -14.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906  -15.0775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911  -15.0775   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085  -15.0775   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647  -14.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5387  -14.9908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3434  -13.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208  -16.2163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9128  -15.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7174  -14.3348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948  -16.9343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869  -16.4268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0915  -15.0527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689  -17.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6609  -17.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4655  -15.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9429  -18.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0350  -17.8627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8272  -16.4887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3170  -19.0882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4090  -18.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7831  -19.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2137  -17.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6911  -19.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
4,6-Bis[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazin-2-amine

>  <INPUT>
DTXSID00896187

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896187

>  <PREFERRED_NAME>
4,6-Bis[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazin-2-amine

>  <CASRN>
57338-64-4

>  <INCHIKEY>
XZNQZBAZHBPEEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,6-Bis[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazin-2-amine

>  <SMILES>
NC1=NC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C17H6F26N4O2/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)1-48-4-45-3(44)46-5(47-4)49-2-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h1-2H2,(H2,44,45,46,47)

>  <MOLECULAR_FORMULA>
C17H6F26N4O2

>  <AVERAGE_MASS>
792.219

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
792.007557687

>  <MOL_FILE>
MOL_FILE

$$$$
4,6-Dichloro-2-(heptafluoropropyl)pyrimidine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.4441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -2.1088   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.1088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -3.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -3.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -4.2519   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -4.2519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -4.2519   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -2.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -5.5011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -4.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -3.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -6.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -5.5928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -6.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -4.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -6.8420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4,6-Dichloro-2-(heptafluoropropyl)pyrimidine

>  <INPUT>
DTXSID60895939

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895939

>  <PREFERRED_NAME>
4,6-Dichloro-2-(heptafluoropropyl)pyrimidine

>  <CASRN>
1023815-51-1

>  <INCHIKEY>
XFNPSUTZEAJYGZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,6-Dichloro-2-(heptafluoropropyl)pyrimidine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC(Cl)=CC(Cl)=N1

>  <INCHI_STRING>
InChI=1S/C7HCl2F7N2/c8-2-1-3(9)18-4(17-2)5(10,11)6(12,13)7(14,15)16/h1H

>  <MOLECULAR_FORMULA>
C7HCl2F7N2

>  <AVERAGE_MASS>
316.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.9405006

>  <MOL_FILE>
MOL_FILE

$$$$
4,8-Dioxa-3H-perfluorononanoic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.5753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -4.7958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -2.2068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -4.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -5.5109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -2.9219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -5.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -6.2259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -3.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -5.7205   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -7.1506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -7.8656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643   -7.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -9.0862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -6.4972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4328   -8.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5067  -10.0108   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8012   -7.7793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
4,8-Dioxa-3H-perfluorononanoic acid

>  <INPUT>
DTXSID40881350

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881350

>  <PREFERRED_NAME>
4,8-Dioxa-3H-perfluorononanoic acid

>  <CASRN>
919005-14-4

>  <INCHIKEY>
AFDRCEOKCOUICI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)

>  <MOLECULAR_FORMULA>
C7H2F12O4

>  <AVERAGE_MASS>
378.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.9761465

>  <MOL_FILE>
MOL_FILE

$$$$
4,9-Dimethoxy-7-(nonafluorobutyl)-5H-furo[3,2-g][1]benzopyran-5-one
Actelion Java MolfileCreator 1.0

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.7773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.4066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.8821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    2.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    3.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098    3.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    4.4368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    1.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373    3.8867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    3.2050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    5.4175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2922    3.9824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    6.1948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3640    5.5131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6197    3.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    7.7256   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6914    6.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6914    1.9135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9471    4.0780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7632    7.8212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0189    5.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0189    1.2318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4061    3.6834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792    8.5986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4779    6.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3150    4.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 18 19  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
4,9-Dimethoxy-7-(nonafluorobutyl)-5H-furo[3,2-g][1]benzopyran-5-one

>  <INPUT>
DTXSID80896261

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896261

>  <PREFERRED_NAME>
4,9-Dimethoxy-7-(nonafluorobutyl)-5H-furo[3,2-g][1]benzopyran-5-one

>  <CASRN>
376380-66-4

>  <INCHIKEY>
BVUOXVSHTGNMRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,9-Dimethoxy-7-(nonafluorobutyl)-5H-furo[3,2-g][1]benzopyran-5-one

>  <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(=CC2=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H9F9O5/c1-28-10-6-3-4-30-11(6)13(29-2)12-9(10)7(27)5-8(31-12)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C17H9F9O5

>  <AVERAGE_MASS>
464.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
464.030626857

>  <MOL_FILE>
MOL_FILE

$$$$
4-((Heptadecafluorooctyl)oxy)-4-oxo-2-butenoic acid
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.9451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -0.4212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -2.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -3.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -1.6478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -3.6796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -4.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.8743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -4.9061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -5.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -4.1008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -6.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -6.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893   -5.3397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -7.3592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -8.0777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -6.5539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -8.5857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -9.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875   -7.7928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -9.8122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787  -10.5184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -9.0069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105  -11.0387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7963  -10.9644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6016   -9.5892   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6016  -12.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874  -12.1166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9927  -13.3431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5785  -13.2688   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2741  -14.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
4-((Heptadecafluorooctyl)oxy)-4-oxo-2-butenoic acid

>  <INPUT>
DTXSID80896064

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896064

>  <PREFERRED_NAME>
4-((Heptadecafluorooctyl)oxy)-4-oxo-2-butenoic acid

>  <CASRN>
152682-85-4

>  <INCHIKEY>
BUEDFFYOKTZGSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(Heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid

>  <SMILES>
OC(=O)C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)

>  <MOLECULAR_FORMULA>
C12H3F17O4

>  <AVERAGE_MASS>
534.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
533.975987348

>  <MOL_FILE>
MOL_FILE

$$$$
4-((Heptadecafluorooctyl)oxy)benzenesulfonamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5775   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -2.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -3.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -3.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -4.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -5.6939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -6.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -7.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -5.0284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -7.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -8.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -5.7308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -7.8013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -9.0215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -6.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -8.5038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -9.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429   -7.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -9.2063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073  -10.4264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109   -7.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5778   -9.9088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8753  -11.1289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3789   -8.5408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9458  -10.6113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2433  -11.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7469   -9.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138  -11.3138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6818  -12.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6113  -12.5339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1149   -9.9458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-((Heptadecafluorooctyl)oxy)benzenesulfonamide

>  <INPUT>
DTXSID40756059

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40756059

>  <PREFERRED_NAME>
4-((Heptadecafluorooctyl)oxy)benzenesulfonamide

>  <CASRN>
89932-76-3

>  <INCHIKEY>
BFTJXBHBMFIPTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(Heptadecafluorooctyl)oxy]benzene-1-sulfonamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H6F17NO3S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-1-3-6(4-2-5)36(32,33)34/h1-4H,(H2,32,33,34)

>  <MOLECULAR_FORMULA>
C14H6F17NO3S

>  <AVERAGE_MASS>
591.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
590.979693002

>  <MOL_FILE>
MOL_FILE

$$$$
4-((Heptadecafluorooctyl)sulfonyl)morpholine
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4158   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.1116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -3.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -3.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    4.6869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -4.2231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    4.7602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    6.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    6.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    7.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    7.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    7.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    9.3739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    9.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    9.4471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   10.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   11.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   11.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   12.4985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   14.0608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   12.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   12.5717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-((Heptadecafluorooctyl)sulfonyl)morpholine

>  <INPUT>
DTXSID60896204

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896204

>  <PREFERRED_NAME>
4-((Heptadecafluorooctyl)sulfonyl)morpholine

>  <CASRN>
312-19-6

>  <INCHIKEY>
VVSMORRIDUQEFJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)morpholine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCOCC1

>  <INCHI_STRING>
InChI=1S/C12H8F17NO3S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)34(31,32)30-1-3-33-4-2-30/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8F17NO3S

>  <AVERAGE_MASS>
569.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.995343067

>  <MOL_FILE>
MOL_FILE

$$$$
4-((Perfluoro-7-methyloctyl)methyl)-2,2-dimethyl-1,3-dioxolane
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -1.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -0.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -2.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.5478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -3.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -3.6404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -4.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -4.8291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -4.6682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -2.4641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -4.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -3.3804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -5.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -5.4730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -6.5008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -4.2967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -6.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846   -5.2130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -7.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961   -7.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -8.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -6.1293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -8.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2373   -7.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -9.2497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3487   -9.1382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8594   -8.5810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1471   -9.3735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4166   -7.0704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4349   -8.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0015   -6.9961   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3760   -9.5716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9456   -7.8752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
4-((Perfluoro-7-methyloctyl)methyl)-2,2-dimethyl-1,3-dioxolane

>  <INPUT>
DTXSID50881164

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881164

>  <PREFERRED_NAME>
4-((Perfluoro-7-methyloctyl)methyl)-2,2-dimethyl-1,3-dioxolane

>  <CASRN>
94159-90-7

>  <INCHIKEY>
JUINJVGRXCBZQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]-2,2-dimethyl-1,3-dioxolane

>  <SMILES>
CC1(C)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)O1

>  <INCHI_STRING>
InChI=1/C15H11F19O2/c1-6(2)35-4-5(36-6)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C15H11F19O2

>  <AVERAGE_MASS>
584.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.045564691

>  <MOL_FILE>
MOL_FILE

$$$$
4-((Perfluorohexyl)ethyl)phenylmethanol
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.2166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    2.0820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -0.9783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    0.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    2.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.7400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    2.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -0.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    2.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.2634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294    1.4298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    3.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172   -0.0251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    1.6681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.5142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    0.7525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2447   -0.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189    2.2325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6996   -0.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738    2.4708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2765    1.3169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    1.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5341    0.4014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
4-((Perfluorohexyl)ethyl)phenylmethanol

>  <INPUT>
DTXSID90583413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90583413

>  <PREFERRED_NAME>
4-((Perfluorohexyl)ethyl)phenylmethanol

>  <CASRN>
356055-76-0

>  <INCHIKEY>
ZLZILVFJEAYPNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phenyl]methanol

>  <SMILES>
OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H11F13O/c16-10(17,6-5-8-1-3-9(7-29)4-2-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-4,29H,5-7H2

>  <MOLECULAR_FORMULA>
C15H11F13O

>  <AVERAGE_MASS>
454.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.060231093

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.2007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -2.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -3.1049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.6131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -3.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -2.3165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -4.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -2.8138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -4.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    0.7277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -1.5282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    0.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    2.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -2.2316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    0.8126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline

>  <INPUT>
DTXSID20896341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896341

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline

>  <CASRN>
273735-43-6

>  <INCHIKEY>
XXGNKVWIUWGEOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline

>  <SMILES>
CC1=CC(=CC(C)=C1N)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F7N/c1-5-3-7(4-6(2)8(5)19)9(12,10(13,14)15)11(16,17)18/h3-4H,19H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H10F7N

>  <AVERAGE_MASS>
289.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.070146467

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -1.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.9023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -3.5986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -4.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -2.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -4.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.5267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    2.2658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9549   -2.2294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    0.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003    2.3506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde

>  <INPUT>
DTXSID70896351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896351

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde

>  <CASRN>
1771743-29-3

>  <INCHIKEY>
BQOVJLHKWNTWAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde

>  <SMILES>
CC1=CC(=CC(C)=C1C=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F7O/c1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C12H9F7O

>  <AVERAGE_MASS>
302.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)aniline
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.3118   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -3.5931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -3.5931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -4.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -4.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -4.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -2.9201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -5.5436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -4.9619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -2.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -5.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.5399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -3.6045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -2.0760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -6.7869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -4.6995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -6.2280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)aniline

>  <INPUT>
DTXSID40896368

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896368

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)aniline

>  <CASRN>
1207315-39-6

>  <INCHIKEY>
WDSUIXLBAVGUFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)aniline

>  <SMILES>
NC1=C(C=C(C=C1I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F10IN/c11-7(9(15,16)17,10(18,19)20)3-1-4(8(12,13)14)6(22)5(21)2-3/h1-2H,22H2

>  <MOLECULAR_FORMULA>
C10H4F10IN

>  <AVERAGE_MASS>
455.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.92288

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methoxyaniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    0.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -1.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.6051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    0.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.2458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    1.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    0.2156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    2.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    2.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    0.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    1.7489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -1.1739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    3.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    3.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    4.7556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.7556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    6.2888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    6.2888   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methoxyaniline

>  <INPUT>
DTXSID60896365

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896365

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methoxyaniline

>  <CASRN>
273735-38-9

>  <INCHIKEY>
INCNKEPQBIGNRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methoxyaniline

>  <SMILES>
COC1=CC(=CC=C1N)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H8F7NO/c1-19-7-4-5(2-3-6(7)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3

>  <MOLECULAR_FORMULA>
C10H8F7NO

>  <AVERAGE_MASS>
291.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-1-nitrobenzene
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -1.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.9023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.1018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -3.5986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -4.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -2.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -4.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.5267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    2.2658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    0.7997   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003    2.3506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3725    0.0969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-1-nitrobenzene

>  <INPUT>
DTXSID20896366

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896366

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-1-nitrobenzene

>  <CASRN>
238098-38-9

>  <INCHIKEY>
FHPZIZFWTWOOQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-1-nitrobenzene

>  <SMILES>
CC1=CC(=CC=C1[N+]([O-])=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F7NO2/c1-5-4-6(2-3-7(5)18(19)20)8(11,9(12,13)14)10(15,16)17/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C10H6F7NO2

>  <AVERAGE_MASS>
305.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
305.028675578

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    0.8045   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.1535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.1535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    2.3887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -3.5892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.5892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    3.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -4.3070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.5446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.5743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -4.3070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    0.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    0.8292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -1.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -3.7996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -2.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -3.2922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -5.7427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -3.5026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <INPUT>
DTXSID40896429

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896429

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <CASRN>
1355554-32-3

>  <INCHIKEY>
NPKUTOKUMQVOQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfinyl)benzoic acid

>  <SMILES>
CC(C)CS(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-7(2)6-26(25)11-8(3)9(12(23)24)4-5-10(11)13(16,14(17,18)19)15(20,21)22/h4-5,7H,6H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    2.3945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -3.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -1.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -3.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -1.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    3.9825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.1985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -2.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -4.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.8312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   -1.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -3.8088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -2.6674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -3.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -5.7566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.5110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <INPUT>
DTXSID00896440

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896440

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <CASRN>
1355554-54-9

>  <INCHIKEY>
YBVHCEZVUUHBRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-1-sulfonyl)benzoic acid

>  <SMILES>
CC(C)CS(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O4S/c1-7(2)6-27(25,26)11-8(3)9(12(23)24)4-5-10(11)13(16,14(17,18)19)15(20,21)22/h4-5,7H,6H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    0.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -2.1589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -2.1589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.4318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    2.1836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -3.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -1.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -4.3178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -2.5907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -4.3178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333   -1.7888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -3.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -2.6770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -3.3062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -3.5159   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -5.7612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <INPUT>
DTXSID00896425

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896425

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <CASRN>
1355554-39-0

>  <INCHIKEY>
OWMOEIOYKZKBPX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfinyl)benzoic acid

>  <SMILES>
CC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)C(C)(C)C

>  <INCHI_STRING>
InChI=1/C15H15F7O3S/c1-7-8(11(23)24)5-6-9(10(7)26(25)12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O3S

>  <AVERAGE_MASS>
408.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
408.063012658

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    0.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    0.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.1517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.1517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -3.5862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -1.3479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -3.5862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.3479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -4.3035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -2.5722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -4.3035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -1.7684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -3.7964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -2.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -3.2894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -3.4997   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -5.7379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <INPUT>
DTXSID90896434

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896434

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <CASRN>
1355554-59-4

>  <INCHIKEY>
SVXFKLALCWALDG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropane-2-sulfonyl)benzoic acid

>  <SMILES>
CC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(C)(C)C

>  <INCHI_STRING>
InChI=1S/C15H15F7O4S/c1-7-8(11(23)24)5-6-9(10(7)27(25,26)12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O4S

>  <AVERAGE_MASS>
424.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
424.057927278

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(methylsulfanyl)benzoic acid
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.1650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -2.1650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -3.6124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -3.6124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -4.3300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -0.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -2.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -4.3300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166    0.2474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -1.7938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -3.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -3.5258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -5.7774   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(methylsulfanyl)benzoic acid

>  <INPUT>
DTXSID00896389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896389

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(methylsulfanyl)benzoic acid

>  <CASRN>
1355553-97-7

>  <INCHIKEY>
BWHCIIWTBRIJMZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(methylsulfanyl)benzoic acid

>  <SMILES>
CSC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C12H9F7O2S/c1-5-6(9(20)21)3-4-7(8(5)22-2)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H9F7O2S

>  <AVERAGE_MASS>
350.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.021147845

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    0.8065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.1588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.1588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    2.3945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -3.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -3.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.3176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -2.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -4.3176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -1.7742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -3.8089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109   -2.6675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -3.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -5.7568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -3.5112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfinyl)benzoic acid

>  <INPUT>
DTXSID60896426

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896426

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfinyl)benzoic acid

>  <CASRN>
1355554-25-4

>  <INCHIKEY>
PHRLHSJILRHISJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfinyl)benzoic acid

>  <SMILES>
CCCS(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C14H13F7O3S/c1-3-6-25(24)10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O3S

>  <AVERAGE_MASS>
394.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.047362594

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.1552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.1552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -4.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -2.5887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -4.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    0.2477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -1.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -3.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -2.6755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -5.7473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -3.5053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfonyl)benzoic acid

>  <INPUT>
DTXSID30896438

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896438

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfonyl)benzoic acid

>  <CASRN>
1355554-46-9

>  <INCHIKEY>
MOMULFNXMSGBHM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-1-sulfonyl)benzoic acid

>  <SMILES>
CCCS(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C14H13F7O4S/c1-3-6-26(24,25)10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O4S

>  <AVERAGE_MASS>
410.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.042277214

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfinyl)benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.8074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.8074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -2.1614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    2.3974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -3.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -3.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -4.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -4.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    0.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -1.7763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -3.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -2.6707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -3.3042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -3.5154   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -5.7638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfinyl)benzoic acid

>  <INPUT>
DTXSID90896419

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896419

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfinyl)benzoic acid

>  <CASRN>
1355554-27-6

>  <INCHIKEY>
YKMRUYHMRZBFEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfinyl)benzoic acid

>  <SMILES>
CC(C)S(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C14H13F7O3S/c1-6(2)25(24)10-7(3)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-6H,1-3H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O3S

>  <AVERAGE_MASS>
394.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.047362594

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfonyl)benzoic acid
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -3.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -1.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -3.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -1.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.1981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.5447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -2.5751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -4.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    0.2600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.7704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.8295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -3.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -2.6618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -3.2932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.5036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -5.7445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfonyl)benzoic acid

>  <INPUT>
DTXSID20896427

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896427

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfonyl)benzoic acid

>  <CASRN>
1355554-50-5

>  <INCHIKEY>
DHRYMCIAADJXIM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propane-2-sulfonyl)benzoic acid

>  <SMILES>
CC(C)S(=O)(=O)C1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C14H13F7O4S/c1-6(2)26(24,25)10-7(3)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-6H,1-3H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O4S

>  <AVERAGE_MASS>
410.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.042277214

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propylsulfanyl)benzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.7082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.6898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -2.8577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -2.8577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -0.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -2.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    3.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    1.7643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -4.2989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    4.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    3.3547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    3.3547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.8389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    0.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    3.0565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -5.0071   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.0071   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propylsulfanyl)benzoic acid

>  <INPUT>
DTXSID90896398

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896398

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propylsulfanyl)benzoic acid

>  <CASRN>
1355554-03-8

>  <INCHIKEY>
TYRUJIWJMQTQAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propylsulfanyl)benzoic acid

>  <SMILES>
CCCSC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C14H13F7O2S/c1-3-6-24-10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O2S

>  <AVERAGE_MASS>
378.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.052447974

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(2-methylpropyl)sulfanyl]benzoic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.7068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.7068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.6200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -2.8522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.8522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.6200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -2.0585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    1.7485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    3.2614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -4.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    4.8487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    3.3358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.3358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    1.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    3.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -4.9975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -4.9975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <INPUT>
DTXSID60896401

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896401

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <CASRN>
1355554-12-9

>  <INCHIKEY>
TZRKRIPOSNUFSS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(2-methylpropyl)sulfanyl]benzoic acid

>  <SMILES>
CC(C)CSC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C15H15F7O2S/c1-7(2)6-25-11-8(3)9(12(23)24)4-5-10(11)13(16,14(17,18)19)15(20,21)22/h4-5,7H,6H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H15F7O2S

>  <AVERAGE_MASS>
392.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.068098038

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -2.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    0.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.4048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.6135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -3.6135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -1.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -4.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.5483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -2.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -4.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072    0.2492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.7818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    0.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -3.8253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -2.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -3.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -3.5263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -5.7816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <INPUT>
DTXSID10896395

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896395

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <CASRN>
1355554-05-0

>  <INCHIKEY>
LJQYAZUPTSCPSX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid

>  <SMILES>
CC(C)SC1=C(C)C(=CC=C1C(F)(C(F)(F)F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C14H13F7O2S/c1-6(2)24-10-7(3)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-6H,1-3H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H13F7O2S

>  <AVERAGE_MASS>
378.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.052447974

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylaniline
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -0.4149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.3830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -2.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -4.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -2.8414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -5.0919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -5.0919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.7660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -1.2321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -3.9227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -6.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -6.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -7.2670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -7.2670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -8.7254   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylaniline

>  <INPUT>
DTXSID40432922

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40432922

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylaniline

>  <CASRN>
238098-26-5

>  <INCHIKEY>
QVAUOEHPYOFAQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylaniline

>  <SMILES>
CC1=C(N)C=CC(=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H8F7N/c1-5-4-6(2-3-7(5)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3

>  <MOLECULAR_FORMULA>
C10H8F7N

>  <AVERAGE_MASS>
275.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.054496403

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfinyl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.8130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -2.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -2.1557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -3.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.3427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.3427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -4.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -0.5420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -2.5746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -4.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    0.2710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -1.7739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -3.8064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -2.6608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -3.2890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.4985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -5.7528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfinyl)-2-methylbenzoic acid

>  <INPUT>
DTXSID80896408

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896408

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfinyl)-2-methylbenzoic acid

>  <CASRN>
1355554-19-6

>  <INCHIKEY>
UMLXVOGCYVWMHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfinyl)-2-methylbenzoic acid

>  <SMILES>
CC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(C)=O

>  <INCHI_STRING>
InChI=1/C12H9F7O3S/c1-5-6(9(20)21)3-4-7(8(5)23(2)22)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H9F7O3S

>  <AVERAGE_MASS>
366.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.016062465

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfonyl)-2-methylbenzoic acid
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5873   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.0744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -2.1577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -2.1577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -3.5962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -3.5962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -1.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -4.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    0.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -2.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -4.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    0.2604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -1.7733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -3.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -2.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -3.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -3.5093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -5.7538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfonyl)-2-methylbenzoic acid

>  <INPUT>
DTXSID70896417

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896417

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfonyl)-2-methylbenzoic acid

>  <CASRN>
1355554-41-4

>  <INCHIKEY>
YLRHMZZOLAUGTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-(methanesulfonyl)-2-methylbenzoic acid

>  <SMILES>
CC1=C(C(=CC=C1C(O)=O)C(F)(C(F)(F)F)C(F)(F)F)S(C)(=O)=O

>  <INCHI_STRING>
InChI=1S/C12H9F7O4S/c1-5-6(9(20)21)3-4-7(8(5)24(2,22)23)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H9F7O4S

>  <AVERAGE_MASS>
382.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
382.010977085

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-N,N-dimethylaniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -1.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.6828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542    0.2885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    1.7549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -1.1780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    4.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    4.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    6.3225   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    7.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    7.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-N,N-dimethylaniline

>  <INPUT>
DTXSID90896333

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896333

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-N,N-dimethylaniline

>  <CASRN>
2396-19-2

>  <INCHIKEY>
XMOIHXFHBPQEDL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-N,N-dimethylaniline

>  <SMILES>
CN(C)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F7N/c1-19(2)8-5-3-7(4-6-8)9(12,10(13,14)15)11(16,17)18/h3-6H,1-2H3

>  <MOLECULAR_FORMULA>
C11H10F7N

>  <AVERAGE_MASS>
289.197

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.070146467

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzaldehyde
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -1.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    0.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -1.2783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.2212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.2950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.7945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -4.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -5.5310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -6.2315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzaldehyde

>  <INPUT>
DTXSID60896325

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896325

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzaldehyde

>  <CASRN>
875306-42-6

>  <INCHIKEY>
WYIPEGIQFRQBAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzaldehyde

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C(C=O)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O/c11-8(9(12,13)14,10(15,16)17)7-3-1-6(5-18)2-4-7/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F7O

>  <AVERAGE_MASS>
274.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene-1,3-diamine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.4142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -2.8363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -5.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -5.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -2.7610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -1.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -3.9156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -4.2671   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -6.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -7.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -8.7098   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene-1,3-diamine

>  <INPUT>
DTXSID50596968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50596968

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene-1,3-diamine

>  <CASRN>
58524-63-3

>  <INCHIKEY>
LNOYXGGMUPLGGX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzene-1,3-diamine

>  <SMILES>
NC1=CC(N)=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F7N2/c10-7(8(11,12)13,9(14,15)16)5-2-1-4(17)3-6(5)18/h1-3H,17-18H2

>  <MOLECULAR_FORMULA>
C9H7F7N2

>  <AVERAGE_MASS>
276.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.049745374

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenol
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.3538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.6492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    1.7230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -1.2800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.9815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -1.9815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    1.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -1.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -3.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -3.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -4.1106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -5.5383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenol

>  <INPUT>
DTXSID10896315

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896315

>  <PREFERRED_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenol

>  <CASRN>
71360-30-0

>  <INCHIKEY>
HMCZBEORMIKDPZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenol

>  <SMILES>
OC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F7O/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4,17H

>  <MOLECULAR_FORMULA>
C9H5F7O

>  <AVERAGE_MASS>
262.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.8267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -6.5165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -7.9674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -7.8924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -7.8924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -9.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID60895297

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895297

>  <PREFERRED_NAME>
4-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
1365808-20-3

>  <INCHIKEY>
ZAUXRLVUBYXUQJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <SMILES>
CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9O/c1-3(7,8)16-2-4(9,10)5(11,12)6(13,14)15/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F9O

>  <AVERAGE_MASS>
264.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
264.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.8249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    2.1737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.3902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    1.6498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    2.9986   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    2.4747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    1.8393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    3.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599    0.6242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441    1.1928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690    2.5416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929    0.5574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9178    1.9062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.6577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4417   -0.0892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5086   -1.4937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905    0.7357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid

>  <INPUT>
DTXSID50517633

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50517633

>  <PREFERRED_NAME>
4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid

>  <CASRN>
86556-81-2

>  <INCHIKEY>
LXQALNRZYKVNKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(Cl)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)

>  <MOLECULAR_FORMULA>
C6HCl2F9O3

>  <AVERAGE_MASS>
362.96

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.9159028

>  <MOL_FILE>
MOL_FILE

$$$$
4-(1H,1H,2H,2H-Perfluorodecylthio)phenol
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -2.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    2.4128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -3.6129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -3.6129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.2253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.3254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    4.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    1.9877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.0379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -5.7756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    5.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    2.8003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    4.8505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    6.2381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    3.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    5.6631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    7.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    4.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.4757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    7.8633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633    5.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884    7.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    8.6759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010    6.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8260    8.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    9.4885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386    6.8632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    8.9134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013    9.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   10.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    7.6758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-(1H,1H,2H,2H-Perfluorodecylthio)phenol

>  <INPUT>
DTXSID70464615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70464615

>  <PREFERRED_NAME>
4-(1H,1H,2H,2H-Perfluorodecylthio)phenol

>  <CASRN>
142623-70-9

>  <INCHIKEY>
HNEIKMUHLLYTLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)sulfanyl]phenol

>  <SMILES>
OC1=CC=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2

>  <MOLECULAR_FORMULA>
C16H9F17OS

>  <AVERAGE_MASS>
572.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
572.010264855

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-1,2-dimethylpyridin-1-ium
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -8.7232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -8.7232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383  -10.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025  -10.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957  -10.8946   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315  -10.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710  -12.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1  18   1
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-1,2-dimethylpyridin-1-ium

>  <INPUT>
DTXSID70769814

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70769814

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-1,2-dimethylpyridin-1-ium

>  <CASRN>
140160-19-6

>  <INCHIKEY>
UMCBPDSMHKKJON-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-1,2-dimethylpyridin-1-ium

>  <SMILES>
CC1=[N+](C)C=CC(OCC(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C11H11F7NO/c1-7-5-8(3-4-19(7)2)20-6-9(12,13)10(14,15)11(16,17)18/h3-5H,6H2,1-2H3/q+1

>  <MOLECULAR_FORMULA>
C11H11F7NO

>  <AVERAGE_MASS>
306.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.072337539

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)aniline
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -1.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -2.9298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -2.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -4.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -4.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -5.8596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -6.5920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -8.0569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -8.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -8.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458  -10.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062  -10.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440  -10.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683  -12.4516   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)aniline

>  <INPUT>
DTXSID50895721

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895721

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)aniline

>  <CASRN>
142706-74-9

>  <INCHIKEY>
MSKXUCZYFWBJQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)aniline

>  <SMILES>
NC1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H8F7NO/c11-8(12,9(13,14)10(15,16)17)5-19-7-3-1-6(18)2-4-7/h1-4H,5,18H2

>  <MOLECULAR_FORMULA>
C10H8F7NO

>  <AVERAGE_MASS>
291.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzaldehyde
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -1.3915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -2.9348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -2.8589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.8589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -4.4022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -4.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -4.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -5.8695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -6.6032   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -8.0706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -8.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -8.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493  -10.2717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072  -10.2717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451  -11.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692  -12.4728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216  -13.2065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzaldehyde

>  <INPUT>
DTXSID30895709

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895709

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzaldehyde

>  <CASRN>
943767-44-0

>  <INCHIKEY>
KAWWGOMJWIPHRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzaldehyde

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC1=CC=C(C=O)C=C1

>  <INCHI_STRING>
InChI=1S/C11H7F7O2/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C11H7F7O2

>  <AVERAGE_MASS>
304.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -4.3147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -4.3147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -5.8539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -6.5856   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -8.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -8.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -8.7808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438  -10.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056  -10.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434  -10.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677  -12.4395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167  -13.1712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327  -13.1712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid

>  <INPUT>
DTXSID80895916

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895916

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid

>  <CASRN>
129590-24-5

>  <INCHIKEY>
NBWPDELDSTZRMV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C11H7F7O3/c12-9(13,10(14,15)11(16,17)18)5-21-7-3-1-6(2-4-7)8(19)20/h1-4H,5H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H7F7O3

>  <AVERAGE_MASS>
320.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.028341226

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzonitrile
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.3907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.3907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.9330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -4.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -4.3237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -4.3237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -5.8660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -6.5993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -8.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -8.7991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -8.7991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481  -10.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -10.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448  -10.9988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689  -12.4653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931  -13.9319   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzonitrile

>  <INPUT>
DTXSID20895733

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895733

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzonitrile

>  <CASRN>
96308-32-6

>  <INCHIKEY>
JBRMEHMMXZSKCN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzonitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC1=CC=C(C=C1)C#N

>  <INCHI_STRING>
InChI=1S/C11H6F7NO/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-4H,6H2

>  <MOLECULAR_FORMULA>
C11H6F7NO

>  <AVERAGE_MASS>
301.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)phenol
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -1.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -2.9298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -2.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -4.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -4.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -5.8596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -6.5920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -8.0569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -8.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -8.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458  -10.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062  -10.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440  -10.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683  -12.4516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)phenol

>  <INPUT>
DTXSID10895661

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895661

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)phenol

>  <CASRN>
129560-95-8

>  <INCHIKEY>
PLQJITIKAMFDGJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)phenol

>  <SMILES>
OC1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H7F7O2/c11-8(12,9(13,14)10(15,16)17)5-19-7-3-1-6(18)2-4-7/h1-4,18H,5H2

>  <MOLECULAR_FORMULA>
C10H7F7O2

>  <AVERAGE_MASS>
292.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,4-Heptafluorobutyl)phenyl dibutyl-phosphinate
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    1.3719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.8034   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.2236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.7045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    2.3854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.1382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    3.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -2.8427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    4.7707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    4.7707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -2.2988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -4.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    5.5741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    7.1561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    7.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    9.3313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    6.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   10.1347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    7.5392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    9.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   10.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   10.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    8.3426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,4-Heptafluorobutyl)phenyl dibutyl-phosphinate

>  <INPUT>
DTXSID70226230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70226230

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutyl)phenyl dibutyl-phosphinate

>  <CASRN>
7526-47-8

>  <INCHIKEY>
UKLAQVBZLGYWDP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,4-Heptafluorobutyl)phenyl dibutylphosphinate

>  <SMILES>
CCCCP(=O)(CCCC)OC1=CC=C(CC(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C18H24F7O2P/c1-3-5-11-28(26,12-6-4-2)27-15-9-7-14(8-10-15)13-16(19,20)17(21,22)18(23,24)25/h7-10H,3-6,11-13H2,1-2H3

>  <MOLECULAR_FORMULA>
C18H24F7O2P

>  <AVERAGE_MASS>
436.351

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
436.140214152

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    1.4032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    0.8515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.8063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    2.2547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    3.5019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    4.2095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    3.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    4.9051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    5.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    5.0610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    7.0158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    8.2631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    9.7262   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    8.3350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   10.6376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    9.7981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   12.1727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one

>  <INPUT>
DTXSID70895960

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895960

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one

>  <CASRN>
912364-40-0

>  <INCHIKEY>
LXTWHOIAODISEK-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1

>  <INCHI_STRING>
InChI=1/C8H5F9O3/c9-5(10,1-3-2-19-4(18)20-3)6(11,12)7(13,14)8(15,16)17/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C8H5F9O3

>  <AVERAGE_MASS>
320.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.009497488

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    1.4023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    2.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    2.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    2.2532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    3.4997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    4.2068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    3.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    4.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    5.6091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    5.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    6.3042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    7.0113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    6.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    7.7065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    8.4136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    7.8623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    9.1088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660    9.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   11.0623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   12.5245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   11.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   13.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   12.5964   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   14.9695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one

>  <INPUT>
DTXSID00896006

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896006

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one

>  <CASRN>
114810-52-5

>  <INCHIKEY>
PXAIBOJBLYQOTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1

>  <INCHI_STRING>
InChI=1/C10H5F13O3/c11-5(12,1-3-2-25-4(24)26-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C10H5F13O3

>  <AVERAGE_MASS>
420.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.00311014

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -1.9389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.8278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -2.8528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -2.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -3.7667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -1.5684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -3.6555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -4.6805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -2.4823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -4.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522   -5.5944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -3.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393   -5.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1014   -4.3101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -6.5083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126   -6.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2987   -7.4222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2746   -5.2239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3858   -7.3110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4479   -6.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719   -8.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5590   -8.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0657   -7.6692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3501   -8.4596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6214   -6.1625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6344   -7.5210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2022   -6.0884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5730   -8.6572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1411   -6.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane

>  <INPUT>
DTXSID30881162

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881162

>  <PREFERRED_NAME>
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane

>  <CASRN>
94159-88-3

>  <INCHIKEY>
UCXJEPZAXJRBAT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane

>  <SMILES>
CC1(C)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1

>  <INCHI_STRING>
InChI=1/C14H11F17O2/c1-6(2)32-4-5(33-6)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H11F17O2

>  <AVERAGE_MASS>
534.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
534.048758365

>  <MOL_FILE>
MOL_FILE

$$$$
4-(2-Chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.3312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    3.8773   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    4.6624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    6.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    6.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    6.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    7.7545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    7.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    7.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    9.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   10.8467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    9.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    9.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
4-(2-Chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID70895243

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895243

>  <PREFERRED_NAME>
4-(2-Chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
679-53-8

>  <INCHIKEY>
KCSGFPCJXJVTEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(2-Chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C6H6ClF7O/c7-1-2-15-3-4(8,9)5(10,11)6(12,13)14/h1-3H2

>  <MOLECULAR_FORMULA>
C6H6ClF7O

>  <AVERAGE_MASS>
262.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.9995397

>  <MOL_FILE>
MOL_FILE

$$$$
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)aniline
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.0810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    3.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    4.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    4.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    4.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    6.1620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    6.2342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    6.2342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    7.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    8.4848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   10.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   10.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   10.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   12.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   12.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   13.1184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   14.6589   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)aniline

>  <INPUT>
DTXSID50844092

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50844092

>  <PREFERRED_NAME>
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)aniline

>  <CASRN>
919289-98-8

>  <INCHIKEY>
DXOPDXIZMCIDFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)aniline

>  <SMILES>
NC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H10F9N/c13-9(14,6-5-7-1-3-8(22)4-2-7)10(15,16)11(17,18)12(19,20)21/h1-4H,5-6,22H2

>  <MOLECULAR_FORMULA>
C12H10F9N

>  <AVERAGE_MASS>
339.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.066952793

>  <MOL_FILE>
MOL_FILE

$$$$
4-(4-(2-((Perfluorooctylsulfonyl)propylamino)ethylaminocarbonyl)phenylmethyl)-N-octadecylbenzamide
Actelion Java MolfileCreator 1.0

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.1942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    1.3779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.6124   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.0564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -2.0056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.1837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    1.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    2.4036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -2.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.7606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -1.0717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    0.9645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.9959   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    2.3424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.9645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -4.6082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -2.1587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -1.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    0.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -3.8121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -6.0014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797    1.1176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    1.6994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7878   -1.6075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -6.6138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -6.6138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002   -2.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -2.2199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3494   -0.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -8.0070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -8.0070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670    0.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4921    0.7808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5283   -1.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -8.6194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5081   -0.7961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -2.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -3.0007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767  -10.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825  -10.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743  -12.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -9.8289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802  -12.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942  -10.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860  -11.8345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919  -12.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -11.6507   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837  -13.8400   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104  -14.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046  -13.6563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988  -14.2687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929  -13.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871  -14.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813  -13.2889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754  -13.9013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696  -13.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638  -13.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579  -12.9215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521  -13.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1462  -12.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404  -13.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5346  -12.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7287  -13.1664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9229  -12.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1171  -12.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3112  -12.1866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 36 40  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
4-(4-(2-((Perfluorooctylsulfonyl)propylamino)ethylaminocarbonyl)phenylmethyl)-N-octadecylbenzamide

>  <INPUT>
DTXSID00880965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880965

>  <PREFERRED_NAME>
4-(4-(2-((Perfluorooctylsulfonyl)propylamino)ethylaminocarbonyl)phenylmethyl)-N-octadecylbenzamide

>  <CASRN>
73019-19-9

>  <INCHIKEY>
VSMLCKGSLXSQHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{[4-({2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(propyl)amino]ethyl}carbamoyl)phenyl]methyl}-N-octadecylbenzamide

>  <SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)NCCN(CCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C46H60F17N3O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-64-37(67)35-24-20-33(21-25-35)32-34-22-26-36(27-23-34)38(68)65-29-31-66(30-4-2)71(69,70)46(62,63)44(57,58)42(53,54)40(49,50)39(47,48)41(51,52)43(55,56)45(59,60)61/h20-27H,3-19,28-32H2,1-2H3,(H,64,67)(H,65,68)

>  <MOLECULAR_FORMULA>
C46H60F17N3O4S

>  <AVERAGE_MASS>
1074.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1073.403307369

>  <MOL_FILE>
MOL_FILE

$$$$
4-(4-Methoxyphenyl)-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)-1,2-oxazolidine
Actelion Java MolfileCreator 1.0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.9524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.8021   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -1.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -0.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.3059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    2.8323   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    1.3785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -3.1080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -3.4589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    3.7847   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.2256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    2.9074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -2.5064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -4.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -4.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    5.3888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    0.4637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.0903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -3.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -5.4139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -5.7648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -0.6893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -4.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -6.5668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146   -6.9177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -2.0051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -8.0707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -5.9653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -7.7198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -3.1581   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -4.4740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 16  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(4-Methoxyphenyl)-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)-1,2-oxazolidine

>  <INPUT>
DTXSID80896281

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896281

>  <PREFERRED_NAME>
4-(4-Methoxyphenyl)-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)-1,2-oxazolidine

>  <CASRN>
93416-31-0

>  <INCHIKEY>
FHVSJLCABUCZMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(4-Methoxyphenyl)-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)-1,2-oxazolidine

>  <SMILES>
COC1=CC=C(C=C1)C1CN(C)OC1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H14F13NO4S/c1-31-7-10(8-3-5-9(34-2)6-4-8)11(35-31)36(32,33)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-6,10-11H,7H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H14F13NO4S

>  <AVERAGE_MASS>
575.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
575.043595228

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Difluoromethoxy)-1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -6.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -7.9803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -8.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -8.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Difluoromethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID60895217

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895217

>  <PREFERRED_NAME>
4-(Difluoromethoxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
50428-19-8

>  <INCHIKEY>
QDWBWHGTTUZIIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Difluoromethoxy)-1,1,1,2,2,3,3-heptafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C5H3F9O/c6-2(7)15-1-3(8,9)4(10,11)5(12,13)14/h2H,1H2

>  <MOLECULAR_FORMULA>
C5H3F9O

>  <AVERAGE_MASS>
250.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
250.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Dimethylamino)phenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    1.3676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -1.2320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.8364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -2.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    2.2040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.6728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -2.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    3.0404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    0.4408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    2.5092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -4.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -4.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    3.3455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -4.8827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380    4.1819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    4.7131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.1136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -6.3068   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -7.0075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -7.0075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Dimethylamino)phenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID50896152

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896152

>  <PREFERRED_NAME>
4-(Dimethylamino)phenyl nonafluorobutane-1-sulfonate

>  <CASRN>
1463426-91-6

>  <INCHIKEY>
PYKVOGIGEBVLSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Dimethylamino)phenyl nonafluorobutane-1-sulfonate

>  <SMILES>
CN(C)C1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H10F9NO3S/c1-22(2)7-3-5-8(6-4-7)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-6H,1-2H3

>  <MOLECULAR_FORMULA>
C12H10F9NO3S

>  <AVERAGE_MASS>
419.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.023767827

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Ethenyloxy)-1,1,1,2,2,3,3-heptafluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    0.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.3486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    2.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    3.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.1547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    3.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    2.5490   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.3551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    2.6797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Ethenyloxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <INPUT>
DTXSID50597571

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50597571

>  <PREFERRED_NAME>
4-(Ethenyloxy)-1,1,1,2,2,3,3-heptafluorobutane

>  <CASRN>
356-00-3

>  <INCHIKEY>
UDAAMHMYEJUEDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Ethenyloxy)-1,1,1,2,2,3,3-heptafluorobutane

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

>  <INCHI_STRING>
InChI=1S/C6H5F7O/c1-2-14-3-4(7,8)5(9,10)6(11,12)13/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Ethenyloxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -1.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -1.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -2.5703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -2.0635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -0.0362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -2.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -3.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.5084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    2.2927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    3.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    4.6217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Ethenyloxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

>  <INPUT>
DTXSID20756890

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20756890

>  <PREFERRED_NAME>
4-(Ethenyloxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

>  <CASRN>
90999-86-3

>  <INCHIKEY>
PPGVHBFAAPSLEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Ethenyloxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

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

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c1-2-15-4-3-5(8,6(9,10)11)7(12,13)14/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptadecafluorooctyl)-1H-pyrazole
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -4.2921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -4.2921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -5.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -5.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -7.2790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -7.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -7.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -8.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -8.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -8.6595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271  -10.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287  -10.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335  -10.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024  -11.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534  -11.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088  -11.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777  -13.1023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769  -13.9055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829  -13.9055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879  -15.2860   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688  -15.2860   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptadecafluorooctyl)-1H-pyrazole

>  <INPUT>
DTXSID00534794

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00534794

>  <PREFERRED_NAME>
4-(Heptadecafluorooctyl)-1H-pyrazole

>  <CASRN>
92914-86-8

>  <INCHIKEY>
NQDRASINBDLRQZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptadecafluorooctyl)-1H-pyrazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CNN=C1

>  <INCHI_STRING>
InChI=1S/C11H3F17N2/c12-4(13,3-1-29-30-2-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,29,30)

>  <MOLECULAR_FORMULA>
C11H3F17N2

>  <AVERAGE_MASS>
486.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
486.002476876

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptadecafluorooctyl)-N,N-dimethylbenzenamine
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.3797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.3797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -2.8346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -2.8346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -4.2895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -4.2895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -5.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -5.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -5.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -7.2745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -7.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -7.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -8.7294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -8.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -8.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268  -10.1844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281  -10.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322  -10.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020  -11.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529  -11.5640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074  -11.5640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773  -13.0942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695  -13.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644  -13.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447  -15.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892  -15.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030  -15.9914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783  -17.4464   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705  -18.1613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634  -18.1613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptadecafluorooctyl)-N,N-dimethylbenzenamine

>  <INPUT>
DTXSID80449453

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80449453

>  <PREFERRED_NAME>
4-(Heptadecafluorooctyl)-N,N-dimethylbenzenamine

>  <CASRN>
80791-09-9

>  <INCHIKEY>
CSDRFIOFQKNRSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptadecafluorooctyl)-N,N-dimethylaniline

>  <SMILES>
CN(C)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H10F17N/c1-34(2)8-5-3-7(4-6-8)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H,1-2H3

>  <MOLECULAR_FORMULA>
C16H10F17N

>  <AVERAGE_MASS>
539.236

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.054178097

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptadecafluorooctyl)-N-methylbenzamide
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -5.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -5.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -7.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -7.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -7.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -8.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -8.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -8.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273  -10.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291  -10.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344  -10.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027  -11.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538  -11.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098  -11.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780  -13.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717  -13.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650  -13.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470  -15.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897  -15.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040  -15.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793  -17.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637  -18.1678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730  -18.1678   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483  -19.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptadecafluorooctyl)-N-methylbenzamide

>  <INPUT>
DTXSID80756058

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80756058

>  <PREFERRED_NAME>
4-(Heptadecafluorooctyl)-N-methylbenzamide

>  <CASRN>
89932-69-4

>  <INCHIKEY>
SWTPFYIUUFAQGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptadecafluorooctyl)-N-methylbenzamide

>  <SMILES>
CNC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H8F17NO/c1-34-8(35)6-2-4-7(5-3-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3,(H,34,35)

>  <MOLECULAR_FORMULA>
C16H8F17NO

>  <AVERAGE_MASS>
553.219

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.033442653

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptadecafluorooctyl)benzoic acid
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.3793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -2.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -4.2885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -4.2885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -5.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -5.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -7.2728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -7.1976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -7.1976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -8.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -8.6521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -8.6521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267  -10.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279  -10.1067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317  -10.1067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019  -11.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527  -11.5613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069  -11.5613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771  -13.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690  -13.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643  -13.8058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442  -15.2604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890  -15.2604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028  -15.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781  -17.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633  -18.1695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699  -18.1695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptadecafluorooctyl)benzoic acid

>  <INPUT>
DTXSID70633400

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70633400

>  <PREFERRED_NAME>
4-(Heptadecafluorooctyl)benzoic acid

>  <CASRN>
74701-33-0

>  <INCHIKEY>
AIOWABGMWFAARU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptadecafluorooctyl)benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H5F17O2/c16-8(17,6-3-1-5(2-4-6)7(33)34)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H5F17O2

>  <AVERAGE_MASS>
540.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
540.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoroisopropyl)benzoic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.3855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -2.8466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.8466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -5.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -5.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -2.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -1.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.9298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -6.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -6.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -7.2928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -8.7539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -9.4718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -9.4718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoroisopropyl)benzoic acid

>  <INPUT>
DTXSID80476365

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80476365

>  <PREFERRED_NAME>
4-(Heptafluoroisopropyl)benzoic acid

>  <CASRN>
2396-21-6

>  <INCHIKEY>
NIVQJMYIRBMXQV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H5F7O2

>  <AVERAGE_MASS>
290.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoroisopropyl)toluene
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.4156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -2.8464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -5.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -5.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -2.7708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -1.2343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -3.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -6.5744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -6.5744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -7.3049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -8.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoroisopropyl)toluene

>  <INPUT>
DTXSID40178671

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40178671

>  <PREFERRED_NAME>
4-(Heptafluoroisopropyl)toluene

>  <CASRN>
2396-26-1

>  <INCHIKEY>
XEFRSBQTXVJYKZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-4-methylbenzene

>  <SMILES>
CC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F7/c1-6-2-4-7(5-3-6)8(11,9(12,13)14)10(15,16)17/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C10H7F7

>  <AVERAGE_MASS>
260.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
260.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoropropyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    1.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    2.1573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.3835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    2.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    3.3558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.5820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    3.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    4.5542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    2.7805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    4.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    4.5303   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    6.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318    5.4891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    7.5505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    7.0231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621    4.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    8.7490   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771    7.9579   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340    7.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924    5.5730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643    7.1070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoropropyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <INPUT>
DTXSID30896170

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896170

>  <PREFERRED_NAME>
4-(Heptafluoropropyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <CASRN>
96146-10-0

>  <INCHIKEY>
OVKVVQHYQFDCIJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2NC(=O)C1

>  <INCHI_STRING>
InChI=1S/C12H7F7N2O/c13-10(14,11(15,16)12(17,18)19)8-5-9(22)21-7-4-2-1-3-6(7)20-8/h1-4H,5H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C12H7F7N2O

>  <AVERAGE_MASS>
328.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
328.044659994

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one
Actelion Java MolfileCreator 1.0

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    2.1548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    0.3831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    2.3943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.5802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    3.5914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    4.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    2.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    4.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272    4.5251   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    6.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    5.4828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    7.5419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962    7.0152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531    4.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    8.7390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    7.9489   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    7.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1820    5.5666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538    7.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5108    4.8723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5826    7.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <INPUT>
DTXSID40896222

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896222

>  <PREFERRED_NAME>
4-(Heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <CASRN>
505063-74-1

>  <INCHIKEY>
STKRDLVYJCQWDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <SMILES>
CC1=C(C)C=C2N=C(CC(=O)NC2=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F7N2O/c1-6-3-8-9(4-7(6)2)23-11(24)5-10(22-8)12(15,16)13(17,18)14(19,20)21/h3-4H,5H2,1-2H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C14H11F7N2O

>  <AVERAGE_MASS>
356.244

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.075960123

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoropropyl)benzoic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -8.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -10.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoropropyl)benzoic acid

>  <INPUT>
DTXSID90544569

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90544569

>  <PREFERRED_NAME>
4-(Heptafluoropropyl)benzoic acid

>  <CASRN>
88950-94-1

>  <INCHIKEY>
KRWJCFMNRWAMPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7O2/c11-8(12,9(13,14)10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H5F7O2

>  <AVERAGE_MASS>
290.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Heptafluoropropyl)quinoline
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.6152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    3.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    3.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    4.7008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    4.7008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    6.1713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    6.9427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    6.9427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    8.4856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    6.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    8.4856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    9.2691   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    9.3173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    7.0151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    8.6182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Heptafluoropropyl)quinoline

>  <INPUT>
DTXSID50448190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50448190

>  <PREFERRED_NAME>
4-(Heptafluoropropyl)quinoline

>  <CASRN>
181059-73-4

>  <INCHIKEY>
TXGCMMCUEKXCAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)quinoline

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=NC2=CC=CC=C12

>  <INCHI_STRING>
InChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)8-5-6-20-9-4-2-1-3-7(8)9/h1-6H

>  <MOLECULAR_FORMULA>
C12H6F7N

>  <AVERAGE_MASS>
297.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
297.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((nonafluorobutyl)sulfonyl)amino)butyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.3586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.1995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7956   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    2.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -1.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.3954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.8813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.6071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -2.1053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    0.1714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -3.3171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -2.8152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    0.9670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -1.4566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -4.0270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -3.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274    0.2570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861    1.0526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595    2.6194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8447    0.3427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2034    1.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((nonafluorobutyl)sulfonyl)amino)butyl prop-2-enoate

>  <INPUT>
DTXSID2061729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2061729

>  <PREFERRED_NAME>
4-(Methyl((nonafluorobutyl)sulfonyl)amino)butyl prop-2-enoate

>  <CASRN>
1492-87-1

>  <INCHIKEY>
PGYDZCBTWHHAQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]butyl prop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H14F9NO4S/c1-3-8(23)26-7-5-4-6-22(2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C12H14F9NO4S

>  <AVERAGE_MASS>
439.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.049982576

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)butyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.2217   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.3698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.7898   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.7158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -1.9375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396   -1.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -2.6532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -2.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.1604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -3.3690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -0.7775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -2.8630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    0.9626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -4.0847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -1.4932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -3.5788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303    0.2468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -4.8005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6512   -2.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2188   -4.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.0489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031   -5.5162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -2.9247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5886   -5.0103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    2.6285   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7737    0.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9584   -5.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729   -6.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3908   -3.6405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9954    1.1353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)butyl prop-2-enoate

>  <INPUT>
DTXSID3071301

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071301

>  <PREFERRED_NAME>
4-(Methyl((pentadecafluoroheptyl)sulfonyl)amino)butyl prop-2-enoate

>  <CASRN>
68227-97-4

>  <INCHIKEY>
XOBAFFLCNWEIRZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]butyl prop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H14F15NO4S/c1-3-8(32)35-7-5-4-6-31(2)36(33,34)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C15H14F15NO4S

>  <AVERAGE_MASS>
589.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.040401554

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((perfluorooctyl)sulfonyl)amino)butyl 2-propenoate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.3683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.2204   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.8013   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -0.7150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.9353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -1.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    0.8875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -2.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    0.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185   -0.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -3.3530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -2.8475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.9738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -4.0679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.4792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -3.5625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.2589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -2.1942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -4.7829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098   -4.2775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    1.0601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111   -2.9092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4948   -5.4979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5781   -4.9924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    2.6380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.3575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -6.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917   -3.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9464   -5.6951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834    1.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2438   -6.9155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7477   -4.3268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3147   -6.4101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((perfluorooctyl)sulfonyl)amino)butyl 2-propenoate

>  <INPUT>
DTXSID30880493

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880493

>  <PREFERRED_NAME>
4-(Methyl((perfluorooctyl)sulfonyl)amino)butyl 2-propenoate

>  <CASRN>
58920-31-3

>  <INCHIKEY>
XEVYGIAXCSAAOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]butyl prop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14F17NO4S/c1-3-8(35)38-7-5-4-6-34(2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C16H14F17NO4S

>  <AVERAGE_MASS>
639.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((tridecafluorohexyl)sulfonyl)amino)butyl 2-propenoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.2223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.3705   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.8025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.7161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    2.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.9384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.6544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -1.4322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -2.6546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -2.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    0.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -3.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -2.8644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    0.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -4.0868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -1.4940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524   -3.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340    0.2593   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363   -4.8029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550   -2.2101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -4.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563    1.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5934   -5.0128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068   -5.5190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255   -2.9262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    2.6422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    0.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010    1.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((tridecafluorohexyl)sulfonyl)amino)butyl 2-propenoate

>  <INPUT>
DTXSID8071302

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8071302

>  <PREFERRED_NAME>
4-(Methyl((tridecafluorohexyl)sulfonyl)amino)butyl 2-propenoate

>  <CASRN>
68227-98-5

>  <INCHIKEY>
JLUHIZCVSXFBEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]butyl prop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F13NO4S/c1-3-8(29)32-7-5-4-6-28(2)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C14H14F13NO4S

>  <AVERAGE_MASS>
539.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.043595228

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((tridecafluorohexyl)sulphonyl)amino)butyl methacrylate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.8076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.7082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.3791   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.9382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -2.4600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.2236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -3.1681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -1.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -3.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    0.2982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -4.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -2.8824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -4.9199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -0.9318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -5.6281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -4.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -6.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -0.8573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -6.8581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -5.3424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -7.3799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9887   -2.0872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -8.0881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -6.5723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -8.6099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805   -3.3172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790   -2.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   -3.2427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   -0.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((tridecafluorohexyl)sulphonyl)amino)butyl methacrylate

>  <INPUT>
DTXSID4070875

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070875

>  <PREFERRED_NAME>
4-(Methyl((tridecafluorohexyl)sulphonyl)amino)butyl methacrylate

>  <CASRN>
67939-61-1

>  <INCHIKEY>
KKCCHFWHAXJXIQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]butyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H16F13NO4S/c1-8(2)9(30)33-7-5-4-6-29(3)34(31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h1,4-7H2,2-3H3

>  <MOLECULAR_FORMULA>
C15H16F13NO4S

>  <AVERAGE_MASS>
553.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
553.059245292

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((undecafluoropentyl)sulfonyl)amino)butyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.2265   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    1.3751   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.8053   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.7062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.3910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.9326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.6690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -1.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    0.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.0372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -2.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -3.3449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -2.8246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    1.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -4.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -3.5308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    0.2973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2509   -4.2369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -4.7573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -2.1556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.1026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    2.6883   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    0.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383    1.2017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((undecafluoropentyl)sulfonyl)amino)butyl prop-2-enoate

>  <INPUT>
DTXSID3071303

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071303

>  <PREFERRED_NAME>
4-(Methyl((undecafluoropentyl)sulfonyl)amino)butyl prop-2-enoate

>  <CASRN>
68227-99-6

>  <INCHIKEY>
IGHHYZVIDWXKMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]butyl prop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H14F11NO4S/c1-3-8(26)29-7-5-4-6-25(2)30(27,28)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3H,1,4-7H2,2H3

>  <MOLECULAR_FORMULA>
C13H14F11NO4S

>  <AVERAGE_MASS>
489.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.046788902

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Methyl((undecafluoropentyl)sulphonyl)amino)butyl methacrylate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    0.8064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.7071   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.3771   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -1.2282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    1.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.7541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.4218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -1.9353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -3.1636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.6500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -3.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -4.3918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -4.9128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -5.6200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -4.1064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -6.1410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831   -0.8560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -5.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -6.8482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -7.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9895   -2.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -3.3124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775   -2.0098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3839   -3.2380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3839   -0.6327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Methyl((undecafluoropentyl)sulphonyl)amino)butyl methacrylate

>  <INPUT>
DTXSID9070828

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070828

>  <PREFERRED_NAME>
4-(Methyl((undecafluoropentyl)sulphonyl)amino)butyl methacrylate

>  <CASRN>
67906-40-5

>  <INCHIKEY>
OSMPUFUJALYWAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]butyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H16F11NO4S/c1-8(2)9(27)30-7-5-4-6-26(3)31(28,29)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h1,4-7H2,2-3H3

>  <MOLECULAR_FORMULA>
C14H16F11NO4S

>  <AVERAGE_MASS>
503.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.062438966

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonadecafluorononyl)benzoyl azide
Actelion Java MolfileCreator 1.0

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294  -10.1225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350  -10.1225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028  -11.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540  -11.5793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104  -11.5793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782  -13.1115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787  -13.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857  -13.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535  -14.5684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476  -15.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898  -15.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229  -16.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144  -16.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796  -17.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550  -18.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884  -19.6296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490  -19.6296   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243  -21.0865   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997  -22.5433   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  2  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  38   1  39  -1
M  END
>  <Molecule Name>
4-(Nonadecafluorononyl)benzoyl azide

>  <INPUT>
DTXSID40758533

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40758533

>  <PREFERRED_NAME>
4-(Nonadecafluorononyl)benzoyl azide

>  <CASRN>
93238-01-8

>  <INCHIKEY>
UPIFAZUWDVJBEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonadecafluorononyl)benzoyl azide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)C(=O)N=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C16H4F19N3O/c17-8(18,6-3-1-5(2-4-6)7(39)37-38-36)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H

>  <MOLECULAR_FORMULA>
C16H4F19N3O

>  <AVERAGE_MASS>
615.198

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
615.005096858

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutoxy)aniline
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.6536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    0.7339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.9034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.0803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -2.5570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -1.9608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.5733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -3.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498   -2.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -1.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -3.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -3.2679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060   -4.7127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934   -5.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7562   -5.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622   -6.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -6.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2124   -7.4647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -8.9094   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutoxy)aniline

>  <INPUT>
DTXSID00490109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00490109

>  <PREFERRED_NAME>
4-(Nonafluorobutoxy)aniline

>  <CASRN>
62315-18-8

>  <INCHIKEY>
HZTSIVKWPJZMNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutoxy)aniline

>  <SMILES>
NC1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H6F9NO/c11-7(12,9(15,16)17)8(13,14)10(18,19)21-6-3-1-5(20)2-4-6/h1-4H,20H2

>  <MOLECULAR_FORMULA>
C10H6F9NO

>  <AVERAGE_MASS>
327.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.030567284

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.2013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    2.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    2.4025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    1.5857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    3.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    4.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    2.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    4.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    5.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    3.9882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    6.0064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067    5.7421   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    7.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5080    6.7031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    8.7693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800    8.2407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8414    6.0064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    9.9706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    9.1777   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9135    9.0216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1748    6.7872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2469    8.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <INPUT>
DTXSID80896206

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896206

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <CASRN>
96146-12-2

>  <INCHIKEY>
VSNLGZJCMQXKOZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2NC(=O)C1

>  <INCHI_STRING>
InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-5-9(25)24-7-4-2-1-3-6(7)23-8/h1-4H,5H2,(H,24,25)

>  <MOLECULAR_FORMULA>
C13H7F9N2O

>  <AVERAGE_MASS>
378.198

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.04146632

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)-1,3-dioxolan-2-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -1.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -2.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -2.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -4.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -5.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -5.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -5.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -7.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -8.1099   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -8.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -9.4951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -9.4951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290  -10.6537   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)-1,3-dioxolan-2-one

>  <INPUT>
DTXSID00895958

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895958

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)-1,3-dioxolan-2-one

>  <CASRN>
1469980-27-5

>  <INCHIKEY>
PHNKFQLUMVJFOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)-1,3-dioxolan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1COC(=O)O1

>  <INCHI_STRING>
InChI=1/C7H3F9O3/c8-4(9,2-1-18-3(17)19-2)5(10,11)6(12,13)7(14,15)16/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F9O3

>  <AVERAGE_MASS>
306.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
305.993847424

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)benzenamine
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -2.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -4.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -4.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -5.7623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -5.7623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -8.0144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -8.0144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -9.4739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -9.4739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039  -10.1910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794  -11.6505   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)benzenamine

>  <INPUT>
DTXSID30450630

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30450630

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)benzenamine

>  <CASRN>
114262-65-6

>  <INCHIKEY>
ODAJPMXNUNVRLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)aniline

>  <SMILES>
NC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F9N/c11-7(12,5-1-3-6(20)4-2-5)8(13,14)9(15,16)10(17,18)19/h1-4H,20H2

>  <MOLECULAR_FORMULA>
C10H6F9N

>  <AVERAGE_MASS>
311.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.035652664

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)benzene-1,2-dicarbonitrile
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.7746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.4052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.5493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.3694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    2.8721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.3239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    1.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    3.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    3.0985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    1.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    4.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    3.8731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    5.3985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9369    3.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0084    6.1732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2598    3.9565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0799    7.6986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3313    5.4820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514    9.2240   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6541    6.2566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9769    7.0312   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  3  0  0  0  0
 20 22  1  0  0  0  0
 22 23  3  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)benzene-1,2-dicarbonitrile

>  <INPUT>
DTXSID10895944

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895944

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)benzene-1,2-dicarbonitrile

>  <CASRN>
1207299-71-5

>  <INCHIKEY>
AYVOAECFQMWJCP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)benzene-1,2-dicarbonitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C#N)C(=C1)C#N

>  <INCHI_STRING>
InChI=1S/C12H3F9N2/c13-9(14,10(15,16)11(17,18)12(19,20)21)8-2-1-6(4-22)7(3-8)5-23/h1-3H

>  <MOLECULAR_FORMULA>
C12H3F9N2

>  <AVERAGE_MASS>
346.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.015251572

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)benzoic acid
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -8.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -9.4718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -10.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793  -11.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660  -12.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755  -12.3649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)benzoic acid

>  <INPUT>
DTXSID40611518

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40611518

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)benzoic acid

>  <CASRN>
13835-88-6

>  <INCHIKEY>
RHLDKBOSGKSXEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F9O2/c12-8(13,6-3-1-5(2-4-6)7(21)22)9(14,15)10(16,17)11(18,19)20/h1-4H,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H5F9O2

>  <AVERAGE_MASS>
340.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)benzonitrile
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -2.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -4.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -5.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -5.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -7.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -8.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -8.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -9.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -9.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047  -10.2035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802  -11.6647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558  -13.1260   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)benzonitrile

>  <INPUT>
DTXSID80895592

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895592

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)benzonitrile

>  <CASRN>
137052-16-5

>  <INCHIKEY>
BBSJQRPSLLFZNT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)benzonitrile

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)C#N

>  <INCHI_STRING>
InChI=1S/C11H4F9N/c12-8(13,7-3-1-6(5-21)2-4-7)9(14,15)10(16,17)11(18,19)20/h1-4H

>  <MOLECULAR_FORMULA>
C11H4F9N

>  <AVERAGE_MASS>
321.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
321.0200026

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Nonafluorobutyl)phenol
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -2.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -4.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -4.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -5.7623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -5.7623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -8.0144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -8.0144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -9.4739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -9.4739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039  -10.1910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794  -11.6505   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Nonafluorobutyl)phenol

>  <INPUT>
DTXSID80598677

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80598677

>  <PREFERRED_NAME>
4-(Nonafluorobutyl)phenol

>  <CASRN>
123068-23-5

>  <INCHIKEY>
YHGQGMLMMONWKC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Nonafluorobutyl)phenol

>  <SMILES>
OC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F9O/c11-7(12,5-1-3-6(20)4-2-5)8(13,14)9(15,16)10(17,18)19/h1-4,20H

>  <MOLECULAR_FORMULA>
C10H5F9O

>  <AVERAGE_MASS>
312.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -5.7485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -5.7485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -7.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -7.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -7.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -8.7356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -8.6603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -8.6603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272  -10.1916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288  -10.1163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337  -10.1163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025  -11.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956  -12.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401  -12.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709  -13.8189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648  -13.8189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284  -14.5343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037  -15.9902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389  -16.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969  -16.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid

>  <INPUT>
DTXSID20595367

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20595367

>  <PREFERRED_NAME>
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid

>  <CASRN>
88951-28-4

>  <INCHIKEY>
RSWLJPUDHSYLBQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid

>  <SMILES>
OC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F15O2/c15-8(16,6-3-1-5(2-4-6)7(30)31)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,1-4H2,(H,30,31)

>  <MOLECULAR_FORMULA>
C14H11F15O2

>  <AVERAGE_MASS>
496.216

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
496.051952039

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Perfluoro(4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)benzene-1-sulfonyl chloride
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.0834   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.1668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -1.6668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.2500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    2.0001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.0208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.4168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921    2.2502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171    3.6669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    4.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    4.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1047    5.8962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    3.9169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    3.4169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    5.8337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    5.3337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5007    5.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    6.5005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    7.2922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9590    2.6877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7300    2.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6257    6.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3549    2.5627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    3.0419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339    1.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5634    3.9586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674    1.5418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0634    2.0418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9592    6.0004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5423    7.4172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4591    7.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8968    3.3752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5009    0.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3968    1.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3757    8.7506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7926    7.3338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2925    9.2506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Perfluoro(4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)benzene-1-sulfonyl chloride

>  <INPUT>
DTXSID7068689

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7068689

>  <PREFERRED_NAME>
4-(Perfluoro(4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)benzene-1-sulfonyl chloride

>  <CASRN>
51947-19-4

>  <INCHIKEY>
VOEFEIDNANPLSQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{[1,1,1,5,5,6,6,6-Octafluoro-4-(pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxy}benzene-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(OC1=CC=C(C=C1)S(Cl)(=O)=O)=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H4ClF19O3S/c17-40(37,38)6-3-1-5(2-4-6)39-8(11(21,22)23)7(10(18,19)20)9(14(28,29)30,12(24,25)15(31,32)33)13(26,27)16(34,35)36/h1-4H

>  <MOLECULAR_FORMULA>
C16H4ClF19O3S

>  <AVERAGE_MASS>
672.68

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
671.926628

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Perfluorobutyl)-2-butanone
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -0.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.7178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.5011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.9179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.5608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -3.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426   -2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -3.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5670   -4.4190   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8568   -2.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Perfluorobutyl)-2-butanone

>  <INPUT>
DTXSID20577986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20577986

>  <PREFERRED_NAME>
4-(Perfluorobutyl)-2-butanone

>  <CASRN>
140834-64-6

>  <INCHIKEY>
QSFHSDZDCSCCGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluorooctan-2-one

>  <SMILES>
CC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O/c1-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F9O

>  <AVERAGE_MASS>
290.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Perfluorobutyl)-3,3-difluorobutanesulfonyl chloride
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    0.0758   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.6920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -1.3890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.0228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.5935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.4876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -0.9470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -2.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -1.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -2.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309   -3.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810   -2.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -4.1670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -4.6973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008   -3.8766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -5.4297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830   -5.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331   -5.1267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814   -6.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -7.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Perfluorobutyl)-3,3-difluorobutanesulfonyl chloride

>  <INPUT>
DTXSID60896986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896986

>  <PREFERRED_NAME>
4-(Perfluorobutyl)-3,3-difluorobutanesulfonyl chloride

>  <CASRN>
1225375-54-1

>  <INCHIKEY>
VNEYERDGZVVTIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,5,5,6,6,7,7,8,8,8-Undecafluorooctane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)CCS(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C8H6ClF11O2S/c9-23(21,22)2-1-4(10,11)3-5(12,13)6(14,15)7(16,17)8(18,19)20/h1-3H2

>  <MOLECULAR_FORMULA>
C8H6ClF11O2S

>  <AVERAGE_MASS>
410.63

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.9601381

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Perfluorooctyl)aniline
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -7.2760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -7.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -7.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -8.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -8.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -8.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269  -10.1865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283  -10.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326  -10.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022  -11.6417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531  -11.5664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079  -11.5664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774  -13.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699  -13.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645  -13.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452  -15.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893  -15.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032  -15.9822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785  -17.4374   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Perfluorooctyl)aniline

>  <INPUT>
DTXSID10392660

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10392660

>  <PREFERRED_NAME>
4-(Perfluorooctyl)aniline

>  <CASRN>
83766-52-3

>  <INCHIKEY>
ZQTZVMUNYIDMJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptadecafluorooctyl)aniline

>  <SMILES>
NC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H6F17N/c15-7(16,5-1-3-6(32)4-2-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2

>  <MOLECULAR_FORMULA>
C14H6F17N

>  <AVERAGE_MASS>
511.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.022877968

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Tridecafluorohexyl)aniline
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215  -10.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159  -10.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969  -12.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405  -12.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535  -13.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289  -14.5433   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Tridecafluorohexyl)aniline

>  <INPUT>
DTXSID60567023

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60567023

>  <PREFERRED_NAME>
4-(Tridecafluorohexyl)aniline

>  <CASRN>
139613-90-4

>  <INCHIKEY>
OQIGJIYYJLAXJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Tridecafluorohexyl)aniline

>  <SMILES>
NC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F13N/c13-7(14,5-1-3-6(26)4-2-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2

>  <MOLECULAR_FORMULA>
C12H6F13N

>  <AVERAGE_MASS>
411.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.029265316

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -1.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -4.2950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -4.2950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -5.7517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -5.7517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -7.2085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -7.2085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -8.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -8.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214  -10.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158  -10.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968  -12.3700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405  -12.3700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535  -13.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289  -14.5426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144  -15.2585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228  -15.2585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid

>  <INPUT>
DTXSID10720484

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10720484

>  <PREFERRED_NAME>
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid

>  <CASRN>
88951-27-3

>  <INCHIKEY>
OYZREMJZZYHBTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid

>  <SMILES>
OC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F13O2/c14-8(15,6-3-1-5(2-4-6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5-6H,1-4H2,(H,27,28)

>  <MOLECULAR_FORMULA>
C13H11F13O2

>  <AVERAGE_MASS>
446.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.055145713

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Tridecafluorohexyl)phenol
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -5.7520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -7.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -8.6657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159  -10.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215  -10.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405  -12.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969  -12.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535  -13.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289  -14.5433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Tridecafluorohexyl)phenol

>  <INPUT>
DTXSID90895664

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895664

>  <PREFERRED_NAME>
4-(Tridecafluorohexyl)phenol

>  <CASRN>
106877-15-0

>  <INCHIKEY>
CSEXLCUTMMBMDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Tridecafluorohexyl)phenol

>  <SMILES>
OC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F13O/c13-7(14,5-1-3-6(26)4-2-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4,26H

>  <MOLECULAR_FORMULA>
C12H5F13O

>  <AVERAGE_MASS>
412.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -4.2953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -5.7521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -5.7521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -7.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -9.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -9.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216  -10.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159  -10.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782  -11.6424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536  -13.0993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898  -13.8277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476  -13.8277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid

>  <INPUT>
DTXSID70720561

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70720561

>  <PREFERRED_NAME>
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid

>  <CASRN>
88951-26-2

>  <INCHIKEY>
BLCCCCKQIIVTLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid

>  <SMILES>
OC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F11O2/c13-8(14,6-3-1-5(2-4-6)7(24)25)9(15,16)10(17,18)11(19,20)12(21,22)23/h5-6H,1-4H2,(H,24,25)

>  <MOLECULAR_FORMULA>
C12H11F11O2

>  <AVERAGE_MASS>
396.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
396.058339387

>  <MOL_FILE>
MOL_FILE

$$$$
4-Acetamido-3-chlorophenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -2.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -1.3571   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -3.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -3.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -4.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -4.3327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    1.0458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    1.0458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -3.5234   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -4.7560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -2.1414   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -2.7142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -3.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -1.9049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -3.1375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.0956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -2.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.2864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -0.2864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    0.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -1.5189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6693    1.0956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
4-Acetamido-3-chlorophenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID00896263

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896263

>  <PREFERRED_NAME>
4-Acetamido-3-chlorophenyl nonafluorobutane-1-sulfonate

>  <CASRN>
1428370-26-6

>  <INCHIKEY>
OSNHQRSDSSUDCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Acetamido-3-chlorophenyl nonafluorobutane-1-sulfonate

>  <SMILES>
CC(=O)NC1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1Cl

>  <INCHI_STRING>
InChI=1S/C12H7ClF9NO4S/c1-5(24)23-8-3-2-6(4-7(8)13)27-28(25,26)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-4H,1H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C12H7ClF9NO4S

>  <AVERAGE_MASS>
467.69

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.9640601

>  <MOL_FILE>
MOL_FILE

$$$$
4-Acetamidophenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    1.3661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.2306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.6435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -2.0661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    2.2016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.3952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    1.6710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -2.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    3.0371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    2.5064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -4.1661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -4.1661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    3.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.2758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    3.3419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -4.8322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306    4.1774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    4.7080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    2.1113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -6.2548   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.9096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -6.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -8.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-Acetamidophenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80896221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896221

>  <PREFERRED_NAME>
4-Acetamidophenyl nonafluorobutane-1-sulfonate

>  <CASRN>
41605-57-6

>  <INCHIKEY>
XKJVCVNWVBTHFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Acetamidophenyl nonafluorobutane-1-sulfonate

>  <SMILES>
CC(=O)NC1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C12H8F9NO4S

>  <AVERAGE_MASS>
433.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
433.003032383

>  <MOL_FILE>
MOL_FILE

$$$$
4-Amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -0.7306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.6676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.9776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -2.1917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.7081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -1.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -3.6528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.4387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -3.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    0.2393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -2.1035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -4.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.8516   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.5646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -5.8445   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  3  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-Amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <INPUT>
DTXSID50896359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896359

>  <PREFERRED_NAME>
4-Amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <CASRN>
1463530-23-5

>  <INCHIKEY>
XZBAXDNRXUURQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

>  <SMILES>
NC1=CC=C(C#N)C(=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7N2/c11-8(9(12,13)14,10(15,16)17)7-3-6(19)2-1-5(7)4-18/h1-3H,19H2

>  <MOLECULAR_FORMULA>
C10H5F7N2

>  <AVERAGE_MASS>
286.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.7736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.4047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    2.0948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    1.5473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.3690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.8684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    2.3209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.1426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    3.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560    4.6181   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057    2.4043   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772    5.3917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269    3.1779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    6.9152   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983    4.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3195    5.4750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6406    6.2487   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile

>  <INPUT>
DTXSID80896004

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896004

>  <PREFERRED_NAME>
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile

>  <CASRN>
647-78-9

>  <INCHIKEY>
LULYEDKAPUSTAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile

>  <SMILES>
NC1=NC(=NC=C1C#N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F7N4/c9-6(10,7(11,12)8(13,14)15)5-18-2-3(1-16)4(17)19-5/h2H,(H2,17,18,19)

>  <MOLECULAR_FORMULA>
C8H3F7N4

>  <AVERAGE_MASS>
288.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.024593254

>  <MOL_FILE>
MOL_FILE

$$$$
4-Amino-2-(undecafluoropentyl)benzonitrile
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -0.7311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.6681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.9790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -0.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.6975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -2.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -0.7689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -3.4160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -2.8866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -1.4874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -4.1345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -3.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -2.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -4.8656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875   -4.3488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354   -3.5295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -5.8110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -1.9160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -4.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -6.5421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842   -0.3025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077   -5.7102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842   -8.0043   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  3  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
4-Amino-2-(undecafluoropentyl)benzonitrile

>  <INPUT>
DTXSID20895995

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895995

>  <PREFERRED_NAME>
4-Amino-2-(undecafluoropentyl)benzonitrile

>  <CASRN>
1463530-19-9

>  <INCHIKEY>
PINWBOMNCWQGMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Amino-2-(undecafluoropentyl)benzonitrile

>  <SMILES>
NC1=CC=C(C#N)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F11N2/c13-8(14,7-3-6(25)2-1-5(7)4-24)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-3H,25H2

>  <MOLECULAR_FORMULA>
C12H5F11N2

>  <AVERAGE_MASS>
386.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.027707962

>  <MOL_FILE>
MOL_FILE

$$$$
4-Amino-5,5,6,6,7,7,7-heptafluoro-3-hepten-2-one
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.2327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -2.4654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.1751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -1.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -3.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -4.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -2.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -4.9308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -6.1635   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -4.8561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -6.0887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183   -7.3214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2343   -6.0140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-Amino-5,5,6,6,7,7,7-heptafluoro-3-hepten-2-one

>  <INPUT>
DTXSID70895622

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895622

>  <PREFERRED_NAME>
4-Amino-5,5,6,6,7,7,7-heptafluoro-3-hepten-2-one

>  <CASRN>
70168-24-0

>  <INCHIKEY>
NZQRKNKAYBTPRP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one

>  <SMILES>
CC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F7NO/c1-3(16)2-4(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3

>  <MOLECULAR_FORMULA>
C7H6F7NO

>  <AVERAGE_MASS>
253.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
4-Bromo-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    1.6004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    3.1140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -1.3523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    0.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    4.7019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    3.1884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    3.1884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Molecule Name>
4-Bromo-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

>  <INPUT>
DTXSID50896293

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896293

>  <PREFERRED_NAME>
4-Bromo-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

>  <CASRN>
1274903-97-7

>  <INCHIKEY>
FUHVEPPHYBKPIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Bromo-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

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

>  <INCHI_STRING>
InChI=1S/C5H4BrF7/c6-2-1-3(7,4(8,9)10)5(11,12)13/h1-2H2

>  <MOLECULAR_FORMULA>
C5H4BrF7

>  <AVERAGE_MASS>
276.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.93846

>  <MOL_FILE>
MOL_FILE

$$$$
4-Bromo-1-methoxy-2-(nonafluorobutyl)benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.5405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.3227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    3.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.8632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    4.6454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    4.6454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    6.1859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    5.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    3.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    5.4277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    6.9682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    6.7636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    4.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    6.2100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    7.5458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    5.0185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    6.9922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596    7.7745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    8.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060    5.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Bromo-1-methoxy-2-(nonafluorobutyl)benzene

>  <INPUT>
DTXSID10895989

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895989

>  <PREFERRED_NAME>
4-Bromo-1-methoxy-2-(nonafluorobutyl)benzene

>  <CASRN>
610778-27-3

>  <INCHIKEY>
LBMZHXLUTIBSLQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Bromo-1-methoxy-2-(nonafluorobutyl)benzene

>  <SMILES>
COC1=CC=C(Br)C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6BrF9O/c1-22-7-3-2-5(12)4-6(7)8(13,14)9(15,16)10(17,18)11(19,20)21/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C11H6BrF9O

>  <AVERAGE_MASS>
405.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.945831

>  <MOL_FILE>
MOL_FILE

$$$$
4-Bromo-2-(heptafluoropropyl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -4.2237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -4.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -2.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -5.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -4.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -3.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -6.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -5.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -6.2268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244   -4.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -6.8106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Bromo-2-(heptafluoropropyl)pyridine

>  <INPUT>
DTXSID40895699

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895699

>  <PREFERRED_NAME>
4-Bromo-2-(heptafluoropropyl)pyridine

>  <CASRN>
1816283-37-0

>  <INCHIKEY>
FAFCPUVROCRVGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Bromo-2-(heptafluoropropyl)pyridine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC(Br)=CC=N1

>  <INCHI_STRING>
InChI=1S/C8H3BrF7N/c9-4-1-2-17-5(3-4)6(10,11)7(12,13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3BrF7N

>  <AVERAGE_MASS>
326.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.933709

>  <MOL_FILE>
MOL_FILE

$$$$
4-Bromo-2-[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonyl]phenol
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.8683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.8683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    4.6516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    4.6516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    6.1941   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    3.9526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    4.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328    4.0370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161    5.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    2.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704    3.3381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9537    4.6757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715    2.1450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5080    2.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2913    3.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8091    1.4461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457    1.9402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6290    3.2778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1467    0.7471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1833    1.2412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4843    0.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9666    2.5789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5209    0.5423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7499    3.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    3.9888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3042    1.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8586   -0.1567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9309    1.2412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8220   -0.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Bromo-2-[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonyl]phenol

>  <INPUT>
DTXSID20896386

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896386

>  <PREFERRED_NAME>
4-Bromo-2-[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonyl]phenol

>  <CASRN>
610778-18-2

>  <INCHIKEY>
PIDMBACJRPFEPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Bromo-2-[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonyl]phenol

>  <SMILES>
OC1=CC=C(Br)C=C1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H10BrF15O/c17-8-3-4-9(33)7(6-8)2-1-5-10(18,19)12(21,22)14(25,26)13(23,24)11(20,15(27,28)29)16(30,31)32/h3-4,6,33H,1-2,5H2

>  <MOLECULAR_FORMULA>
C16H10BrF15O

>  <AVERAGE_MASS>
583.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.96755

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.1748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -2.1748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -3.6246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -3.6246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -4.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -5.7994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -3.5371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -6.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.9373   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -4.2621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -5.7119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -7.9742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -3.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -2.0623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -4.6870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -2.6372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.2499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867   -3.8746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -1.8248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   -0.4375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -3.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   -1.0124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    0.3750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -2.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864   -0.2000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740    1.1874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6988   -1.4374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238    0.6124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4114    1.9998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9487   -0.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4611    1.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487    2.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736    0.1875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985    2.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359    3.0497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8861    3.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109    0.9999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <INPUT>
DTXSID80896165

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896165

>  <PREFERRED_NAME>
4-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <CASRN>
38506-76-2

>  <INCHIKEY>
NVGMZQYQNNPDAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <SMILES>
CC(=O)OC1=C(CC(Cl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1/C19H11Cl2F17O2/c1-7(39)40-11-3-2-9(20)4-8(11)5-10(21)6-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h2-4,10H,5-6H2,1H3

>  <MOLECULAR_FORMULA>
C19H11Cl2F17O2

>  <AVERAGE_MASS>
665.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.9864638

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-2-(heptafluoropropyl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -4.2237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -4.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -2.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -5.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -4.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -3.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -6.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -5.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -6.2268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244   -4.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -6.8106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chloro-2-(heptafluoropropyl)pyridine

>  <INPUT>
DTXSID80895698

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895698

>  <PREFERRED_NAME>
4-Chloro-2-(heptafluoropropyl)pyridine

>  <CASRN>
1816283-32-5

>  <INCHIKEY>
OXAXXFLQMZHILP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-2-(heptafluoropropyl)pyridine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC(Cl)=CC=N1

>  <INCHI_STRING>
InChI=1S/C8H3ClF7N/c9-4-1-2-17-5(3-4)6(10,11)7(12,13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3ClF7N

>  <AVERAGE_MASS>
281.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.9842239

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-2-(heptafluoropropyl)pyrimidine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.1176   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -3.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -4.2237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -4.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -2.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -5.4713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -4.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -3.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -6.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -5.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -6.2268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244   -4.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -6.8106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chloro-2-(heptafluoropropyl)pyrimidine

>  <INPUT>
DTXSID50895746

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895746

>  <PREFERRED_NAME>
4-Chloro-2-(heptafluoropropyl)pyrimidine

>  <CASRN>
937676-00-1

>  <INCHIKEY>
HBSJCZBPVSTIDA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-2-(heptafluoropropyl)pyrimidine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC(Cl)=CC=N1

>  <INCHI_STRING>
InChI=1S/C7H2ClF7N2/c8-3-1-2-16-4(17-3)5(9,10)6(11,12)7(13,14)15/h1-2H

>  <MOLECULAR_FORMULA>
C7H2ClF7N2

>  <AVERAGE_MASS>
282.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.9794729

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-2-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide
Actelion Java MolfileCreator 1.0

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    2.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    3.9291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.9291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    4.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    4.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    6.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    7.0871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    7.0871   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    8.6539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    6.3772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    9.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    9.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    8.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   11.0040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   11.0040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   11.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   11.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   11.0897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   13.3664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   14.1620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   15.7287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   13.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   16.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   16.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   14.2477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   12.0322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   15.8144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215   16.6100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   17.4056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   17.9687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192   15.3982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   19.3274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377   18.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   17.2588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   14.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605   14.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310   16.1939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  6  8  1  0  0  0  0
 18 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chloro-2-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <INPUT>
DTXSID60896466

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896466

>  <PREFERRED_NAME>
4-Chloro-2-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <CASRN>
862134-30-3

>  <INCHIKEY>
POIXCGICONBWJT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-2-fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methylbenzamide

>  <SMILES>
CN(C(=O)C1=CC=C(Cl)C=C1F)C1=CC=CC(C(=O)NC2=C(C)C=C(C=C2C)C(F)(C(F)(F)F)C(F)(F)F)=C1F

>  <INCHI_STRING>
InChI=1S/C26H18ClF9N2O2/c1-12-9-14(24(30,25(31,32)33)26(34,35)36)10-13(2)21(12)37-22(39)17-5-4-6-19(20(17)29)38(3)23(40)16-8-7-15(27)11-18(16)28/h4-11H,1-3H3,(H,37,39)

>  <MOLECULAR_FORMULA>
C26H18ClF9N2O2

>  <AVERAGE_MASS>
596.88

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
596.091309

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-2-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.2007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.2007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.6679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -3.6679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -4.4014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -4.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -5.8686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -6.6022   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -6.6022   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -8.0693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -8.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -8.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731  -10.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830  -10.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252  -11.0036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692  -11.0036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773  -10.1815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493  -12.4708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014  -13.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536  -12.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256  -14.6715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057  -13.1158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777  -10.7633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777  -15.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216  -15.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298  -14.5829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820  -15.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341  -16.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029  -13.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599  -16.5560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5365  -12.4961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990  -13.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550  -14.6209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377  -17.8081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559  -15.7339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120  -17.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  6  8  1  0  0  0  0
 16 18  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chloro-2-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <INPUT>
DTXSID90896454

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896454

>  <PREFERRED_NAME>
4-Chloro-2-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <CASRN>
862130-90-3

>  <INCHIKEY>
HEHDCGQTAOJNNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-2-fluoro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2F)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17ClF8N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-21(37)14-4-3-5-17(10-14)35-22(38)18-7-6-16(26)11-19(18)27/h3-11H,1-2H3,(H,35,38)(H,36,37)

>  <MOLECULAR_FORMULA>
C25H17ClF8N2O2

>  <AVERAGE_MASS>
564.86

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
564.0850808

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-2-nitrobenzamide
Actelion Java MolfileCreator 1.0

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -2.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -3.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -3.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -4.4028   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -4.4028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.5804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -5.8704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -5.8704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -6.6042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -6.6042   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -8.0718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -8.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -8.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737  -10.2732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832  -10.2732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262  -11.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693  -11.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787  -10.1846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503  -12.4745   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028  -13.2083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553  -12.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269  -14.6759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078  -13.1071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794  -10.7539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794  -15.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225  -15.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319  -14.5747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844  -15.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369  -16.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056  -13.8915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621  -16.5484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394  -12.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012  -13.0692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581  -14.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397  -17.8009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577  -15.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146  -17.2822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  6  8  1  0  0  0  0
 18 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
>  <Molecule Name>
4-Chloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-2-nitrobenzamide

>  <INPUT>
DTXSID40896464

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896464

>  <PREFERRED_NAME>
4-Chloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-2-nitrobenzamide

>  <CASRN>
862130-91-4

>  <INCHIKEY>
PMNBKZXXUDKPHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chloro-N-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-2-nitrobenzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2[N+]([O-])=O)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17ClF7N3O4/c1-12-8-15(23(27,24(28,29)30)25(31,32)33)9-13(2)20(12)35-21(37)14-4-3-5-17(10-14)34-22(38)18-7-6-16(26)11-19(18)36(39)40/h3-11H,1-2H3,(H,34,38)(H,35,37)

>  <MOLECULAR_FORMULA>
C25H17ClF7N3O4

>  <AVERAGE_MASS>
591.87

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
591.0795809

>  <MOL_FILE>
MOL_FILE

$$$$
4-Chlorophenyl (2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -1.4689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -2.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -2.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -3.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -3.6140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -4.3018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -5.7707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -6.4469   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -7.7176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -5.0363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -7.1347   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -8.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -9.2798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -9.2798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298  -10.5505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -7.8692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -9.9560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005  -11.2267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -8.5453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339  -10.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047  -11.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713  -11.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -9.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
4-Chlorophenyl (2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate

>  <INPUT>
DTXSID70896179

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896179

>  <PREFERRED_NAME>
4-Chlorophenyl (2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate

>  <CASRN>
1443258-17-0

>  <INCHIKEY>
JFPOJRKSHNMRDK-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Chlorophenyl (2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NS(=O)(=O)OC1=CC=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5ClF7NO4S/c11-5-1-3-6(4-2-5)23-24(21,22)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5ClF7NO4S

>  <AVERAGE_MASS>
403.65

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
402.9516037

>  <MOL_FILE>
MOL_FILE

$$$$
4-Cyanophenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    1.3719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.2358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.6462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.8390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    2.2109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.3968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.7324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    3.0498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    2.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -4.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    3.8888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    3.3560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -4.8185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    4.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    4.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    2.1202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -6.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -7.6756   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  3  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-Cyanophenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID50896096

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896096

>  <PREFERRED_NAME>
4-Cyanophenyl nonafluorobutane-1-sulfonate

>  <CASRN>
626201-15-8

>  <INCHIKEY>
MWRLGFXVCBBSFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Cyanophenyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CC=C(C=C1)C#N

>  <INCHI_STRING>
InChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-3-1-6(5-21)2-4-7/h1-4H

>  <MOLECULAR_FORMULA>
C11H4F9NO3S

>  <AVERAGE_MASS>
401.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.976817634

>  <MOL_FILE>
MOL_FILE

$$$$
4-Difluoromethyl-perfluoro-3-oxabutanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    1.3836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.2464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.2297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    3.0759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    2.5385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    1.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    3.2588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.6289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.2006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.0468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -0.2401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
4-Difluoromethyl-perfluoro-3-oxabutanesulfonyl fluoride

>  <INPUT>
DTXSID40446988

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40446988

>  <PREFERRED_NAME>
4-Difluoromethyl-perfluoro-3-oxabutanesulfonyl fluoride

>  <CASRN>
104729-49-9

>  <INCHIKEY>
XLXYXEHVIIRCGY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H

>  <MOLECULAR_FORMULA>
C4HF9O3S

>  <AVERAGE_MASS>
300.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.950268533

>  <MOL_FILE>
MOL_FILE

$$$$
4-Fluoro-5-oxo-2,4-bis(trifluoromethyl)-1,3-Dioxolane-2-carbonyl fluoride
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.7341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.9754   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -0.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.2279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.2279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -2.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    2.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    1.0678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -3.6171   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -3.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -2.4425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -3.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.5750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -3.5237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
4-Fluoro-5-oxo-2,4-bis(trifluoromethyl)-1,3-Dioxolane-2-carbonyl fluoride

>  <INPUT>
DTXSID10884373

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10884373

>  <PREFERRED_NAME>
4-Fluoro-5-oxo-2,4-bis(trifluoromethyl)-1,3-Dioxolane-2-carbonyl fluoride

>  <CASRN>
7345-49-5

>  <INCHIKEY>
NVLMRLQANVCTOG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Fluoro-5-oxo-2,4-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

>  <SMILES>
FC(=O)C1(OC(=O)C(F)(O1)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F8O4/c7-1(15)4(6(12,13)14)17-2(16)3(8,18-4)5(9,10)11

>  <MOLECULAR_FORMULA>
C6F8O4

>  <AVERAGE_MASS>
288.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.966883784

>  <MOL_FILE>
MOL_FILE

$$$$
4-Fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methyl-2-nitrobenzamide
Actelion Java MolfileCreator 1.0

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -2.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -1.3421   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -3.5708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.3421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.5708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.0563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -4.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -2.0563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.2340   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -3.4846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -1.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    1.0220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077   -1.9824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148    0.3078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.3078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -3.4108   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2745   -1.1821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    1.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    3.3984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    3.3984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -1.1205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -4.1249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -4.1249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484    0.3940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    2.6843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    3.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    4.2850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    4.8514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    2.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    6.2182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    5.6518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    4.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    1.0466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    1.5515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 24 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
  8 11  1  0  0  0  0
 23 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  CHG  2  21   1  29  -1
M  END
>  <Molecule Name>
4-Fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methyl-2-nitrobenzamide

>  <INPUT>
DTXSID50896470

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896470

>  <PREFERRED_NAME>
4-Fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methyl-2-nitrobenzamide

>  <CASRN>
862134-28-9

>  <INCHIKEY>
AMDGHCIYCBPNDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Fluoro-N-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-N-methyl-2-nitrobenzamide

>  <SMILES>
CN(C(=O)C1=CC=C(F)C=C1[N+]([O-])=O)C1=CC=CC(C(=O)NC2=C(C)C=C(C=C2C)C(F)(C(F)(F)F)C(F)(F)F)=C1F

>  <INCHI_STRING>
InChI=1S/C26H18F9N3O4/c1-12-9-14(24(29,25(30,31)32)26(33,34)35)10-13(2)21(12)36-22(39)17-5-4-6-18(20(17)28)37(3)23(40)16-8-7-15(27)11-19(16)38(41)42/h4-11H,1-3H3,(H,36,39)

>  <MOLECULAR_FORMULA>
C26H18F9N3O4

>  <AVERAGE_MASS>
607.433

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
607.115359539

>  <MOL_FILE>
MOL_FILE

$$$$
4-Hydroxy-3-(hydroxyimino)-4-(nonafluorobutyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Actelion Java MolfileCreator 1.0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.6150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    1.6150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    3.1577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    3.1577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    4.6281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    4.7004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    4.7004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    6.1708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    6.2431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    6.2431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    7.7134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    7.4483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    7.4483   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    9.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    8.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    9.1718   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   10.4855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    9.9552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    7.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    7.9786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   11.6907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   10.8952   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   10.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    8.5089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212   10.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  3  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
4-Hydroxy-3-(hydroxyimino)-4-(nonafluorobutyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

>  <INPUT>
DTXSID90896277

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896277

>  <PREFERRED_NAME>
4-Hydroxy-3-(hydroxyimino)-4-(nonafluorobutyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

>  <CASRN>
216307-12-9

>  <INCHIKEY>
VDTOPNQPAFVQGL-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Hydroxy-3-(hydroxyimino)-4-(nonafluorobutyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

>  <SMILES>
ON=C1C(=O)NC2=CC=CC=C2NC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H8F9N3O3/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(27)7(25-28)8(26)23-5-3-1-2-4-6(5)24-9/h1-4,24,27-28H,(H,23,26)

>  <MOLECULAR_FORMULA>
C13H8F9N3O3

>  <AVERAGE_MASS>
425.211

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.042194597

>  <MOL_FILE>
MOL_FILE

$$$$
4-Hydroxyphenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.3692   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2334   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.6450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    0.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -0.3961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.6747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -2.7271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -2.7271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    3.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.5121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -4.1529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -4.1529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    3.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    1.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    3.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -4.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    4.1868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    4.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    2.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -6.2350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-Hydroxyphenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID50896076

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896076

>  <PREFERRED_NAME>
4-Hydroxyphenyl nonafluorobutane-1-sulfonate

>  <CASRN>
1463426-93-8

>  <INCHIKEY>
ODFUDDIRPDIWPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Hydroxyphenyl nonafluorobutane-1-sulfonate

>  <SMILES>
OC1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5F9O4S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)23-6-3-1-5(20)2-4-6/h1-4,20H

>  <MOLECULAR_FORMULA>
C10H5F9O4S

>  <AVERAGE_MASS>
392.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.976483282

>  <MOL_FILE>
MOL_FILE

$$$$
4-Methylphenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.3692   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2334   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.6450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    0.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -0.3961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.6747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -2.7271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -2.7271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    3.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.5121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -4.1529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -4.1529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    3.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    1.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    3.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -4.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    4.1868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    4.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    2.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -6.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
4-Methylphenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID40896040

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896040

>  <PREFERRED_NAME>
4-Methylphenyl nonafluorobutane-1-sulfonate

>  <CASRN>
93131-73-8

>  <INCHIKEY>
LVSCDTZNQBYJIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Methylphenyl nonafluorobutane-1-sulfonate

>  <SMILES>
CC1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C11H7F9O3S/c1-6-2-4-7(5-3-6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F9O3S

>  <AVERAGE_MASS>
390.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
4-Nitrophenyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -1.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -2.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -4.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -4.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -6.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -6.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -8.0296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -8.7596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -8.7596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471  -10.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041  -10.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011  -10.9495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766  -12.4094   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307  -13.1394   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736  -13.1394   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
>  <Molecule Name>
4-Nitrophenyl heptafluorobutanoate

>  <INPUT>
DTXSID00775625

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00775625

>  <PREFERRED_NAME>
4-Nitrophenyl heptafluorobutanoate

>  <CASRN>
1799-92-4

>  <INCHIKEY>
HEVDQVCIAUCJDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Nitrophenyl heptafluorobutanoate

>  <SMILES>
[O-][N+](=O)C1=CC=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H4F7NO4/c11-8(12,9(13,14)10(15,16)17)7(19)22-6-3-1-5(2-4-6)18(20)21/h1-4H

>  <MOLECULAR_FORMULA>
C10H4F7NO4

>  <AVERAGE_MASS>
335.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
335.002854754

>  <MOL_FILE>
MOL_FILE

$$$$
4-Oxo-4-[(3-(perfluorooctyl)-2-hydroxypropyl)amino]-(Z)-2-butenoic acid
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    1.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.1129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.1821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -0.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -2.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -2.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -1.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -3.5018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -3.9008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -2.9256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -4.8612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -5.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -4.3588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -6.2206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -6.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -6.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -7.5799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -7.9789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   -7.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -8.9393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.3382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509  -10.2986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -9.0427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -7.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -8.1118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -5.9841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9345   -5.0385   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -3.4132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -2.5562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -2.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804   -2.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543   -4.4031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   -4.9055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564   -5.6148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Molecule Name>
4-Oxo-4-[(3-(perfluorooctyl)-2-hydroxypropyl)amino]-(Z)-2-butenoic acid

>  <INPUT>
DTXSID70893305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893305

>  <PREFERRED_NAME>
4-Oxo-4-[(3-(perfluorooctyl)-2-hydroxypropyl)amino]-(Z)-2-butenoic acid

>  <CASRN>
97259-81-9

>  <INCHIKEY>
XNKYZUYJMBXTGL-UPHRSURJSA-N

>  <IUPAC_NAME>
(2Z)-4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)amino]-4-oxobut-2-enoic acid

>  <SMILES>
[H]\C(=C(/[H])C(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1/C15H10F17NO4/c16-8(17,3-5(34)4-33-6(35)1-2-7(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,5,34H,3-4H2,(H,33,35)(H,36,37)/b2-1-

>  <MOLECULAR_FORMULA>
C15H10F17NO4

>  <AVERAGE_MASS>
591.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
591.033836577

>  <MOL_FILE>
MOL_FILE

$$$$
4-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.1397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    2.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    2.3720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    1.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    3.7291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    1.9563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    4.5239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    3.9614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    5.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    6.3212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    6.3212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    7.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    7.8862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    8.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   10.2459   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   11.0407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   10.3438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   12.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   13.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329   13.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   14.9654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596   14.9654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   15.7602   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 19 20  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
4-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-

>  <INPUT>
DTXSID80408727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80408727

>  <PREFERRED_NAME>
4-Pyridinecarboxamide, N-[4-(nonafluorobutoxy)phenyl]-

>  <CASRN>
62315-14-4

>  <INCHIKEY>
FHVZUCODTNXTFJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[4-(Nonafluorobutoxy)phenyl]pyridine-4-carboxamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC1=CC=C(NC(=O)C2=CC=NC=C2)C=C1

>  <INCHI_STRING>
InChI=1S/C16H9F9N2O2/c17-13(18,15(21,22)23)14(19,20)16(24,25)29-11-3-1-10(2-4-11)27-12(28)9-5-7-26-8-6-9/h1-8H,(H,27,28)

>  <MOLECULAR_FORMULA>
C16H9F9N2O2

>  <AVERAGE_MASS>
432.246

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.052031005

>  <MOL_FILE>
MOL_FILE

$$$$
4-Vinylbenzyl perfluorooctanoate
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.6491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    0.7288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.2982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    0.0797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.5395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.5694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -3.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -2.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -1.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -3.8378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898   -3.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325   -1.8676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -4.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678   -3.8947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1105   -2.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186   -5.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -4.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4884   -3.1773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9966   -5.7965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0237   -5.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4016   -4.3616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0920   -6.6393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4700   -7.2884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5383   -8.7233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9162   -9.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2970   -9.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9846  -10.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3653  -10.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7433  -11.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8116  -12.8913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1896  -13.5404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
4-Vinylbenzyl perfluorooctanoate

>  <INPUT>
DTXSID50380763

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50380763

>  <PREFERRED_NAME>
4-Vinylbenzyl perfluorooctanoate

>  <CASRN>
230295-06-4

>  <INCHIKEY>
YWVKVBIQFSFMMV-UHFFFAOYSA-N

>  <IUPAC_NAME>
(4-Ethenylphenyl)methyl pentadecafluorooctanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC1=CC=C(C=C)C=C1

>  <INCHI_STRING>
InChI=1S/C17H9F15O2/c1-2-8-3-5-9(6-4-8)7-34-10(33)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h2-6H,1,7H2

>  <MOLECULAR_FORMULA>
C17H9F15O2

>  <AVERAGE_MASS>
530.233

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
530.036301975

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-1,3-dioxolan-2-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.9097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.3186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    0.0568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -2.5576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -2.0120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -0.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -3.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016   -2.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -4.1035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -4.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134   -6.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3093   -7.0703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540   -7.0703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342   -8.4343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655   -8.4343   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9117   -9.5937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-1,3-dioxolan-2-one

>  <INPUT>
DTXSID30895981

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895981

>  <PREFERRED_NAME>
4-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-1,3-dioxolan-2-one

>  <CASRN>
181044-06-4

>  <INCHIKEY>
WYTSCNURXYPSNP-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-1,3-dioxolan-2-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COCC1COC(=O)O1

>  <INCHI_STRING>
InChI=1/C8H7F7O4/c9-6(10,7(11,12)8(13,14)15)3-17-1-4-2-18-5(16)19-4/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C8H7F7O4

>  <AVERAGE_MASS>
300.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.023255846

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]phenol
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -2.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -4.3070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -5.8434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -5.7678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -5.7678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -7.3042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -7.2287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -7.2287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -8.7651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -9.4955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178  -10.9564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646  -11.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800  -11.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890  -13.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556  -13.1476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911  -13.8780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156  -15.3389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]phenol

>  <INPUT>
DTXSID80895956

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895956

>  <PREFERRED_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]phenol

>  <CASRN>
129560-96-9

>  <INCHIKEY>
VQRKSWKQONXOSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]phenol

>  <SMILES>
OC1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H7F11O2/c13-8(14,5-25-7-3-1-6(24)2-4-7)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4,24H,5H2

>  <MOLECULAR_FORMULA>
C12H7F11O2

>  <AVERAGE_MASS>
392.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -7.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -7.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -8.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -8.6793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -8.6793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283  -10.2139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384  -10.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308  -10.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -11.6731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415  -12.3900   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660  -13.8492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113  -14.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302  -14.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359  -16.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057  -16.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396  -16.7423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642  -18.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094  -18.9184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321  -18.9184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid

>  <INPUT>
DTXSID80896069

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896069

>  <PREFERRED_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid

>  <CASRN>
73782-58-8

>  <INCHIKEY>
RUESXSNSDAABBG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H8F15NO2/c16-9(17,5-31-7-3-1-6(2-4-7)8(32)33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2,(H,32,33)

>  <MOLECULAR_FORMULA>
C15H8F15NO2

>  <AVERAGE_MASS>
519.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.031550947

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxy]benzoic acid
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.3837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -7.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -7.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -8.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -8.6793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -8.6793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283  -10.2139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384  -10.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308  -10.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -11.6731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415  -12.3900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660  -13.8492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113  -14.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302  -14.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359  -16.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057  -16.0253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396  -16.7423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642  -18.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094  -18.9184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321  -18.9184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxy]benzoic acid

>  <INPUT>
DTXSID60896042

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896042

>  <PREFERRED_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxy]benzoic acid

>  <CASRN>
129560-87-8

>  <INCHIKEY>
XWVRCUGVIBGBDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxy]benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C15H7F15O3/c16-9(17,5-33-7-3-1-6(2-4-7)8(31)32)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4H,5H2,(H,31,32)

>  <MOLECULAR_FORMULA>
C15H7F15O3

>  <AVERAGE_MASS>
520.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.01556653

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]phenol
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.6779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.9520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -2.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -2.0338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -3.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -0.6195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -2.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.9858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   -1.2974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   -3.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -4.8741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -5.5403   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040   -7.0131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781   -7.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -7.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -9.1755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196   -9.1755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2936   -9.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235  -11.3261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]phenol

>  <INPUT>
DTXSID40895755

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895755

>  <PREFERRED_NAME>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]phenol

>  <CASRN>
129560-98-1

>  <INCHIKEY>
RSYKFXGHVDVTCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]phenol

>  <SMILES>
OC1=CC=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F9O2/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-23-8-3-1-7(22)2-4-8/h1-4,22H,5-6H2

>  <MOLECULAR_FORMULA>
C12H9F9O2

>  <AVERAGE_MASS>
356.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]phenol
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    2.4162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -3.6305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -3.6305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.2299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -4.3567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    4.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    4.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -5.8089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    5.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    2.8043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    6.2470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    3.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    5.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    6.4849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    7.0608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    4.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]phenol

>  <INPUT>
DTXSID50583712

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50583712

>  <PREFERRED_NAME>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]phenol

>  <CASRN>
892155-14-5

>  <INCHIKEY>
APYSALHUWCFHHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]phenol

>  <SMILES>
OC1=CC=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F9OS/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-23-8-3-1-7(22)2-4-8/h1-4,22H,5-6H2

>  <MOLECULAR_FORMULA>
C12H9F9OS

>  <AVERAGE_MASS>
372.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.023039551

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]butane-1-thiol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -0.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190   -0.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    0.8367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432   -1.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -1.2121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    0.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.1609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -1.8771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -0.4076   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -0.5041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892   -3.1214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379   -2.5529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317   -1.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621   -3.7972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109   -3.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4046   -1.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9351   -4.4622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9839   -3.8937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3569   -4.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7776   -2.5207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3081   -5.1380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]butane-1-thiol

>  <INPUT>
DTXSID30896610

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896610

>  <PREFERRED_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]butane-1-thiol

>  <CASRN>
36097-07-1

>  <INCHIKEY>
IWRNCVRDDHBTAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]butane-1-thiol

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

>  <INCHI_STRING>
InChI=1S/C12H13F13S2/c13-7(14,3-6-27-5-2-1-4-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2

>  <MOLECULAR_FORMULA>
C12H13F13S2

>  <AVERAGE_MASS>
468.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.025108886

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]phenol
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.1650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -2.1650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    2.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -3.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    3.2288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -4.3300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    4.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.9898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.0422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -5.7817   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    5.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    2.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.8556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    6.2448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    3.6167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    5.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062    7.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    4.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    6.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    7.8717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    5.2436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5975    7.2960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364    8.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    8.6851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108    6.0570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]phenol

>  <INPUT>
DTXSID10583713

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10583713

>  <PREFERRED_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]phenol

>  <CASRN>
892155-19-0

>  <INCHIKEY>
CFPZGZWDWLUKFW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]phenol

>  <SMILES>
OC1=CC=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H9F13OS/c15-9(16,5-6-29-8-3-1-7(28)2-4-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2

>  <MOLECULAR_FORMULA>
C14H9F13OS

>  <AVERAGE_MASS>
472.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
472.016652203

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)oxy]benzoic acid
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.9338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -2.5978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.0815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -2.0037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -3.2735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -2.6677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -3.9375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -3.3434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -4.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -1.9338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187   -4.0074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -5.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -2.5978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884   -4.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -5.9645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -3.2851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1582   -5.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -6.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222   -3.9608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4280   -6.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3581   -7.5138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279   -8.1778   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5580   -9.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8278  -10.3213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484  -10.3213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7579  -11.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0785  -11.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3483  -12.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784  -13.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5482  -14.6083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688  -14.6083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)oxy]benzoic acid

>  <INPUT>
DTXSID00896041

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896041

>  <PREFERRED_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)oxy]benzoic acid

>  <CASRN>
188034-84-6

>  <INCHIKEY>
SXHOQRUJCYWAHB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)oxy]benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C17H9F17O3/c18-10(19,5-6-37-8-3-1-7(2-4-8)9(35)36)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-6H2,(H,35,36)

>  <MOLECULAR_FORMULA>
C17H9F17O3

>  <AVERAGE_MASS>
584.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.028022921

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrobenzaldehyde
Actelion Java MolfileCreator 1.0

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -2.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -4.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -4.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -5.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -7.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -7.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -7.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -8.7576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -8.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -8.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285  -10.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391  -10.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311  -10.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040  -11.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146  -11.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556  -11.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795  -13.1363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662  -13.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907  -15.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364  -16.0304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609  -17.4900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642  -18.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066  -18.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324  -17.3893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887  -19.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311  -19.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079  -15.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344  -20.3840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768  -20.3840   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589  -21.8436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225  -19.5661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013  -21.8436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046  -22.5608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  38   1  41  -1
M  END
>  <Molecule Name>
4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrobenzaldehyde

>  <INPUT>
DTXSID10896234

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896234

>  <PREFERRED_NAME>
4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrobenzaldehyde

>  <CASRN>
853928-88-8

>  <INCHIKEY>
VRIWOBCDHBKITR-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrobenzaldehyde

>  <SMILES>
COC1=CC(C=O)=C(C=C1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C19H12F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-7H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C19H12F17NO5

>  <AVERAGE_MASS>
657.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
657.044401261

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(Heptadecafluorooctyl)oxy]benzene-1,3-diamine
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -0.6480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    0.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.0796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -2.5350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.9439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.5684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -3.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020   -2.5919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433   -1.2164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -3.8310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -3.2398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188   -1.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -4.4789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2531   -3.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943   -2.5123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937   -5.1269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -4.5358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4812   -3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9806   -5.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0041   -5.1837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8453   -3.8082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561   -6.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3796   -5.8431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4478   -7.2754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8233   -7.9234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -7.9234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1988   -7.0822   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8915   -9.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2769   -9.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6524  -10.0037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7206  -11.4361   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(Heptadecafluorooctyl)oxy]benzene-1,3-diamine

>  <INPUT>
DTXSID50760102

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50760102

>  <PREFERRED_NAME>
4-[(Heptadecafluorooctyl)oxy]benzene-1,3-diamine

>  <CASRN>
96573-73-8

>  <INCHIKEY>
MNBWQFQWDVQHGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(Heptadecafluorooctyl)oxy]benzene-1,3-diamine

>  <SMILES>
NC1=CC(N)=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H7F17N2O/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)34-6-2-1-4(32)3-5(6)33/h1-3H,32-33H2

>  <MOLECULAR_FORMULA>
C14H7F17N2O

>  <AVERAGE_MASS>
542.196

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
542.028691624

>  <MOL_FILE>
MOL_FILE

$$$$
4-[(Pentadecafluoroheptyl)oxy]benzoic acid
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.6740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.7321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -1.9406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.3363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.6030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -2.0219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.6159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -3.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -2.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -3.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -3.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -1.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -4.6598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -4.0671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -2.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -5.3337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663   -4.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5403   -3.3350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064   -6.0077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1329   -5.4035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   -6.8676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3298   -7.5532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -7.5532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601   -9.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -9.0174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -9.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7843  -11.1671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783  -11.8411   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509  -11.8411   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
4-[(Pentadecafluoroheptyl)oxy]benzoic acid

>  <INPUT>
DTXSID30896079

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896079

>  <PREFERRED_NAME>
4-[(Pentadecafluoroheptyl)oxy]benzoic acid

>  <CASRN>
75895-47-5

>  <INCHIKEY>
SCFGBURIURDZFF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(Pentadecafluoroheptyl)oxy]benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H5F15O3/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)32-6-3-1-5(2-4-6)7(30)31/h1-4H,(H,30,31)

>  <MOLECULAR_FORMULA>
C14H5F15O3

>  <AVERAGE_MASS>
506.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
505.999916466

>  <MOL_FILE>
MOL_FILE

$$$$
4-[3-(Perfluorobutyl)-1-propyloxy]benzyl alcohol
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.2398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -1.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.4795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.0949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.9843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    0.7193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    2.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.7446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    0.9591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    2.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    1.1989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270    0.0379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    0.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986   -0.8834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -0.6436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6701   -1.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429    0.8455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -1.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7145   -0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1783    0.1641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9860   -0.9969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
4-[3-(Perfluorobutyl)-1-propyloxy]benzyl alcohol

>  <INPUT>
DTXSID40583342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40583342

>  <PREFERRED_NAME>
4-[3-(Perfluorobutyl)-1-propyloxy]benzyl alcohol

>  <CASRN>
892154-51-7

>  <INCHIKEY>
FVFREHJGVAWXEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
{4-[(4,4,5,5,6,6,7,7,7-Nonafluoroheptyl)oxy]phenyl}methanol

>  <SMILES>
OCC1=CC=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H13F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)6-1-7-25-10-4-2-9(8-24)3-5-10/h2-5,24H,1,6-8H2

>  <MOLECULAR_FORMULA>
C14H13F9O2

>  <AVERAGE_MASS>
384.242

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.077183126

>  <MOL_FILE>
MOL_FILE

$$$$
4-[3-(Perfluorooctyl)-1-propyloxy]benzaldehyde
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    3.1630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    3.1630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    4.6359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    4.7083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    4.7083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    6.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    6.2536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    6.2536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    7.7264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    7.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    7.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    9.2717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    9.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    9.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   10.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   10.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   10.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   12.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   12.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   12.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   13.9076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   14.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   16.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   17.0102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   18.5555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   19.3402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   19.3402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   20.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   20.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   21.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   23.2155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   24.0002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
4-[3-(Perfluorooctyl)-1-propyloxy]benzaldehyde

>  <INPUT>
DTXSID30478718

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30478718

>  <PREFERRED_NAME>
4-[3-(Perfluorooctyl)-1-propyloxy]benzaldehyde

>  <CASRN>
494798-73-1

>  <INCHIKEY>
KOLANEVLEDPTQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]benzaldehyde

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC1=CC=C(C=O)C=C1

>  <INCHI_STRING>
InChI=1S/C18H11F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,8H,1,6-7H2

>  <MOLECULAR_FORMULA>
C18H11F17O2

>  <AVERAGE_MASS>
582.257

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.048758365

>  <MOL_FILE>
MOL_FILE

$$$$
4-[Methyl[(nonafluorobutyl)sulfonyl]amino]butyl methacrylate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.7955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.6976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    1.3585   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    1.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    2.7171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -1.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -2.4111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    2.7905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.6278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -3.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -3.6228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.8639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -4.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -4.8344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    4.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -4.0389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -5.5321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -6.0461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619    4.2959   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    5.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1598    7.0130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4241    5.7279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    4.5285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2196    7.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
4-[Methyl[(nonafluorobutyl)sulfonyl]amino]butyl methacrylate

>  <INPUT>
DTXSID4070827

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070827

>  <PREFERRED_NAME>
4-[Methyl[(nonafluorobutyl)sulfonyl]amino]butyl methacrylate

>  <CASRN>
67906-39-2

>  <INCHIKEY>
GJCCTHAVFKJHMN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]butyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H16F9NO4S/c1-8(2)9(24)27-7-5-4-6-23(3)28(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20/h1,4-7H2,2-3H3

>  <MOLECULAR_FORMULA>
C13H16F9NO4S

>  <AVERAGE_MASS>
453.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.06563264

>  <MOL_FILE>
MOL_FILE

$$$$
4-[Methyl[(pentadecafluoroheptyl)sulfonyl]amino]butyl methacrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.2240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    1.3600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -0.7047   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    0.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -2.1389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.4204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.6073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.6058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    0.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    2.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    2.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.1855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    3.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    3.2146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -0.5193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    2.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    4.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    4.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    0.2844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    2.7942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    5.3783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343    4.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434   -0.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0380    3.5855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    6.1696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6067    5.6132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692   -1.8546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7674    0.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4104    4.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896    6.9732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9791    6.4168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    1.9659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9915   -0.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Molecule Name>
4-[Methyl[(pentadecafluoroheptyl)sulfonyl]amino]butyl methacrylate

>  <INPUT>
DTXSID9070826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9070826

>  <PREFERRED_NAME>
4-[Methyl[(pentadecafluoroheptyl)sulfonyl]amino]butyl methacrylate

>  <CASRN>
67906-38-1

>  <INCHIKEY>
CRGIYPZDEQHQFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]butyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H16F15NO4S/c1-8(2)9(33)36-7-5-4-6-32(3)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h1,4-7H2,2-3H3

>  <MOLECULAR_FORMULA>
C16H16F15NO4S

>  <AVERAGE_MASS>
603.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.056051618

>  <MOL_FILE>
MOL_FILE

$$$$
4-[[3,4,4,4-Tetrafluoro-2-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-1,3-bis(trifluoromethyl)-1-buten-1-yl]oxy]benzoic acid
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923    0.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.6911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.1113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.6669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -1.6669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -0.8214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.8214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -2.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.3770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.9085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    0.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -2.7782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -3.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    1.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -0.5315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    1.4012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -1.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    0.8697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    2.4158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    2.4158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -4.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -4.0344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -5.4356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -2.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -4.1552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -5.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.0146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    1.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    3.4063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    1.3045   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Molecule Name>
4-[[3,4,4,4-Tetrafluoro-2-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-1,3-bis(trifluoromethyl)-1-buten-1-yl]oxy]benzoic acid

>  <INPUT>
DTXSID50896415

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896415

>  <PREFERRED_NAME>
4-[[3,4,4,4-Tetrafluoro-2-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-1,3-bis(trifluoromethyl)-1-buten-1-yl]oxy]benzoic acid

>  <CASRN>
65439-50-1

>  <INCHIKEY>
WZYJANZQIJZYAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoic acid

>  <SMILES>
OC(=O)C1=CC=C(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H5F17O3/c17-10(13(22,23)24,14(25,26)27)7(11(18,15(28,29)30)16(31,32)33)8(12(19,20)21)36-6-3-1-5(2-4-6)9(34)35/h1-4H,(H,34,35)

>  <MOLECULAR_FORMULA>
C16H5F17O3

>  <AVERAGE_MASS>
568.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
567.996722792

>  <MOL_FILE>
MOL_FILE

$$$$
4-perfluoroisopropylaniline
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -0.4160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.8491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.3871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -2.8491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -5.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -5.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.7735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -1.2355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -6.5681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -6.5681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -7.2867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -8.7490   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4-perfluoroisopropylaniline

>  <INPUT>
DTXSID70431246

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70431246

>  <PREFERRED_NAME>
4-perfluoroisopropylaniline

>  <CASRN>
2396-17-0

>  <INCHIKEY>
PWDDQCRAKBGDTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)aniline

>  <SMILES>
NC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4H,17H2

>  <MOLECULAR_FORMULA>
C9H6F7N

>  <AVERAGE_MASS>
261.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.038846338

>  <MOL_FILE>
MOL_FILE

$$$$
4-{2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]ethyl}benzene-1-sulfonamide
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.6121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.0756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    0.0756   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -3.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -3.6525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -4.3830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -5.8440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -6.5744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -8.0354   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -8.7659   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217  -10.0128   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -7.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -9.4964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686  -10.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -8.0984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341  -10.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154  -11.4738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -8.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810  -10.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623  -12.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -9.5594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279  -11.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747  -12.4058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966  -12.9348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458  -10.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
4-{2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]ethyl}benzene-1-sulfonamide

>  <INPUT>
DTXSID70896235

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896235

>  <PREFERRED_NAME>
4-{2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]ethyl}benzene-1-sulfonamide

>  <CASRN>
316826-59-2

>  <INCHIKEY>
LGEFNMHGQQWZJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{2-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]ethyl}benzene-1-sulfonamide

>  <SMILES>
NS(=O)(=O)C1=CC=C(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H11F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-6-5-7-1-3-8(4-2-7)28(22,24)25/h1-4,23H,5-6H2,(H2,22,24,25)

>  <MOLECULAR_FORMULA>
C12H11F9N2O4S2

>  <AVERAGE_MASS>
482.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
482.001652657

>  <MOL_FILE>
MOL_FILE

$$$$
4-{2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-hydroxy-N-(nonafluorobutyl)benzamide
Actelion Java MolfileCreator 1.0

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -0.7247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -1.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.6622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -2.1740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -3.4109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.7871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -2.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -4.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -3.6233   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214   -2.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -1.2244   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -3.5483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834   -4.9976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953   -2.7362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -5.7223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -5.7223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1322   -3.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -4.9226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2941   -5.6473   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5310   -4.8352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4560   -3.2359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7679   -5.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048   -4.7477   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6930   -7.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -3.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -7.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1668   -2.3364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5430   -2.3364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0918   -0.7371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4037   -3.0610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4681   -0.7371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6406   -3.7857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1158   -1.6742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6041   -4.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6300    1.6742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5656   -5.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5550    3.2734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0793    1.7492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0308    1.7492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7920    4.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 22 23  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
4-{2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-hydroxy-N-(nonafluorobutyl)benzamide

>  <INPUT>
DTXSID70896290

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896290

>  <PREFERRED_NAME>
4-{2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-hydroxy-N-(nonafluorobutyl)benzamide

>  <CASRN>
94705-65-4

>  <INCHIKEY>
JECHGDJHMJCUKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-hydroxy-N-(nonafluorobutyl)benzamide

>  <SMILES>
CCC(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)C(=O)NC1=CC=C(C(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=C1

>  <INCHI_STRING>
InChI=1/C31H37F9N2O4/c1-8-22(46-23-14-11-17(26(4,5)9-2)15-20(23)27(6,7)10-3)25(45)41-18-12-13-19(21(43)16-18)24(44)42-31(39,40)29(34,35)28(32,33)30(36,37)38/h11-16,22,43H,8-10H2,1-7H3,(H,41,45)(H,42,44)

>  <MOLECULAR_FORMULA>
C31H37F9N2O4

>  <AVERAGE_MASS>
672.633

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
672.260961146

>  <MOL_FILE>
MOL_FILE

$$$$
4-{[(Perfluorooctyl)sulfonyl](methyl)amino}butyl 2-methyl-2-propenoate
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.3721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -1.2238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.8035   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.7169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    2.3857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.9407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.4215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    0.8900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -2.6453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.0494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163   -2.1385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -0.7664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -3.3622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -2.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.9889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -4.0668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604   -3.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425    0.2843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639   -2.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -4.7838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2325   -4.2646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    1.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -5.4883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0360   -2.8925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -4.9815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    2.6576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900    0.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4081   -3.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8876   -6.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767   -5.6861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -1.0631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0138    1.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2721   -6.9099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7801   -4.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3488   -6.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Molecule Name>
4-{[(Perfluorooctyl)sulfonyl](methyl)amino}butyl 2-methyl-2-propenoate

>  <INPUT>
DTXSID40880525

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880525

>  <PREFERRED_NAME>
4-{[(Perfluorooctyl)sulfonyl](methyl)amino}butyl 2-methyl-2-propenoate

>  <CASRN>
61577-14-8

>  <INCHIKEY>
DJKGXDGHCIHDPZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]butyl 2-methylprop-2-enoate

>  <SMILES>
CN(CCCCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H16F17NO4S/c1-8(2)9(36)39-7-5-4-6-35(3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h1,4-7H2,2-3H3

>  <MOLECULAR_FORMULA>
C17H16F17NO4S

>  <AVERAGE_MASS>
653.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
653.052857944

>  <MOL_FILE>
MOL_FILE

$$$$
4:2 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.6803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -1.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    1.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    1.7643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
4:2 Fluorotelomer alcohol

>  <INPUT>
DTXSID1062122

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1062122

>  <PREFERRED_NAME>
4:2 Fluorotelomer alcohol

>  <CASRN>
2043-47-2

>  <INCHIKEY>
JCMNMOBHVPONLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F9O

>  <AVERAGE_MASS>
264.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
76

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
264.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
4:4 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.6560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.6983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -1.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.5393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.9679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -3.1952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -2.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -3.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714   -3.3010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256   -2.5181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4799   -3.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8342   -2.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1884   -3.0471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
4:4 Fluorotelomer alcohol

>  <INPUT>
DTXSID60377821

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60377821

>  <PREFERRED_NAME>
4:4 Fluorotelomer alcohol

>  <CASRN>
3792-02-7

>  <INCHIKEY>
FROXCSGRCWYTIE-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluorooctan-1-ol

>  <SMILES>
OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F9O/c9-5(10,3-1-2-4-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2

>  <MOLECULAR_FORMULA>
C8H9F9O

>  <AVERAGE_MASS>
292.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.050968377

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoro-3-heptene
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.9407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.4203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -2.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -3.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -3.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -4.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.8677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -4.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -4.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -6.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -5.9704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoro-3-heptene

>  <INPUT>
DTXSID30895183

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895183

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoro-3-heptene

>  <CASRN>
355-98-6

>  <INCHIKEY>
OJGIFDMSTFVZSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluorohept-3-ene

>  <SMILES>
CCC=CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7/c1-2-3-4-5(8,9)6(10,11)7(12,13)14/h3-4H,2H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7

>  <AVERAGE_MASS>
224.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
224.043597366

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoro-3-iodoheptan-1-ol
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    1.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    1.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    3.0091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.9419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    2.4464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    2.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.2691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.2324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -0.4770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    1.5902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -0.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoro-3-iodoheptan-1-ol

>  <INPUT>
DTXSID60546555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60546555

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoro-3-iodoheptan-1-ol

>  <CASRN>
89621-93-2

>  <INCHIKEY>
JWQJXBUCHIQJPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoro-3-iodoheptan-1-ol

>  <SMILES>
OCCC(I)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F7IO/c8-5(9,3-4(15)1-2-16)6(10,11)7(12,13)14/h4,16H,1-3H2

>  <MOLECULAR_FORMULA>
C7H8F7IO

>  <AVERAGE_MASS>
368.033

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
367.95081

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)heptan-1-ol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.6920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.6798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.3839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -2.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -0.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153   -2.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.3020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -2.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -4.0061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.7481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -4.0061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895   -5.2322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601   -3.1927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -5.2322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9150   -0.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1821   -2.1973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -4.6980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -6.1305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -6.8224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)heptan-1-ol

>  <INPUT>
DTXSID40545622

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40545622

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)heptan-1-ol

>  <CASRN>
110254-90-5

>  <INCHIKEY>
BWMXVEIMUXVSEX-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)heptan-1-ol

>  <SMILES>
OCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F13O/c10-5(11,6(12,13)9(20,21)22)4(2-1-3-23,7(14,15)16)8(17,18)19/h23H,1-3H2

>  <MOLECULAR_FORMULA>
C9H7F13O

>  <AVERAGE_MASS>
378.133

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
378.028930964

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoro-4-methylheptan-3-one
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.8145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.4260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    1.6290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    3.0199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    2.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    3.8344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    1.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.8744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    1.0902   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    3.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838    2.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoro-4-methylheptan-3-one

>  <INPUT>
DTXSID40631438

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40631438

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoro-4-methylheptan-3-one

>  <CASRN>
61282-89-1

>  <INCHIKEY>
QQGCRHKFDHSORV-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoro-4-methylheptan-3-one

>  <SMILES>
CCC(=O)C(C)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O/c1-3-5(16)4(2)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H9F7O

>  <AVERAGE_MASS>
254.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoroheptan-1-ol
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -6.5238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -7.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -8.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244  -10.1482   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoroheptan-1-ol

>  <INPUT>
DTXSID00895175

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895175

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoroheptan-1-ol

>  <CASRN>
883543-64-4

>  <INCHIKEY>
ZATDVKHJLFLLDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoroheptan-1-ol

>  <SMILES>
OCCCCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F7O/c8-5(9,3-1-2-4-15)6(10,11)7(12,13)14/h15H,1-4H2

>  <MOLECULAR_FORMULA>
C7H9F7O

>  <AVERAGE_MASS>
242.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.054162051

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-Heptafluoroheptan-3-amine
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -2.8790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.8045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -2.8045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -4.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -4.2440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -5.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -6.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -5.6835   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -7.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -8.6369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-Heptafluoroheptan-3-amine

>  <INPUT>
DTXSID80895198

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895198

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-Heptafluoroheptan-3-amine

>  <CASRN>
679-00-5

>  <INCHIKEY>
DXAXUZKHVAYWHE-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoroheptan-3-amine

>  <SMILES>
CCC(N)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H10F7N/c1-2-4(15)3-5(8,9)6(10,11)7(12,13)14/h4H,2-3,15H2,1H3

>  <MOLECULAR_FORMULA>
C7H10F7N

>  <AVERAGE_MASS>
241.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
241.070146467

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic Acid
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -0.6910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -1.9154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.6789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.3820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -2.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -0.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -2.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.2974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -2.7882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2796   -4.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -1.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -4.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797   -5.2370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494   -3.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -5.2370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040   -0.7274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707   -2.2063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -0.5455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -4.7036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -6.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -6.8251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -6.8251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic Acid

>  <INPUT>
DTXSID00379248

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379248

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic Acid

>  <CASRN>
129991-14-6

>  <INCHIKEY>
QOUXPUNWZRSOCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24)

>  <MOLECULAR_FORMULA>
C9H5F13O2

>  <AVERAGE_MASS>
392.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.8325   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    2.5159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    3.3255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312    2.6031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione

>  <INPUT>
DTXSID40379267

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379267

>  <PREFERRED_NAME>
5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione

>  <CASRN>
356-30-9

>  <INCHIKEY>
QHBCZMRCKGKVSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,7-Heptafluoroheptane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,9)6(10,11)7(12,13)14/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F7O2

>  <AVERAGE_MASS>
254.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-2-ene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -0.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.7178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.5011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.9179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.5608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -3.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -3.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426   -2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -3.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8568   -2.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5670   -4.4190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-2-ene

>  <INPUT>
DTXSID00760218

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00760218

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-2-ene

>  <CASRN>
97294-02-5

>  <INCHIKEY>
GBTVYCBTXQALCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-2-ene

>  <SMILES>
CC(C)=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F9/c1-5(2)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3H,4H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H9F9

>  <AVERAGE_MASS>
288.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.056053757

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-3-yn-2-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.7025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.3199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -2.5547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -1.9905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -0.6280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -3.2253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -2.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -1.2880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -3.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -3.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749   -3.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5374   -4.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8999   -5.3009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3251   -3.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8668   -5.8757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-3-yn-2-ol

>  <INPUT>
DTXSID30535037

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30535037

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-3-yn-2-ol

>  <CASRN>
82721-68-4

>  <INCHIKEY>
WITWPGGAZCIZSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-3-yn-2-ol

>  <SMILES>
CC(C)(O)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F9O/c1-5(2,19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h19H,1-2H3

>  <MOLECULAR_FORMULA>
C9H7F9O

>  <AVERAGE_MASS>
302.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloctan-2-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -4.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -4.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -5.7267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -7.2522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -7.9649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -9.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -9.3403   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131  -10.8658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -9.3403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloctan-2-ol

>  <INPUT>
DTXSID40895275

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895275

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloctan-2-ol

>  <CASRN>
269394-08-3

>  <INCHIKEY>
RQVWCCCEFXMBKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloctan-2-ol

>  <SMILES>
CC(C)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F9O/c1-5(2,19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h19H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H11F9O

>  <AVERAGE_MASS>
306.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.066618441

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,8-Nonafluoro-3-iodooctan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    2.3610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.3610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    3.0094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    0.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.9542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    2.4467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.3121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -0.2569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    0.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    1.6026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.9664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -0.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2208   -1.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580    0.8930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -1.6760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,8-Nonafluoro-3-iodooctan-1-ol

>  <INPUT>
DTXSID00895251

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895251

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-3-iodooctan-1-ol

>  <CASRN>
109574-81-4

>  <INCHIKEY>
PVUKLHKMFFSKDP-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluoro-3-iodooctan-1-ol

>  <SMILES>
OCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H8F9IO/c9-5(10,3-4(18)1-2-19)6(11,12)7(13,14)8(15,16)17/h4,19H,1-3H2

>  <MOLECULAR_FORMULA>
C8H8F9IO

>  <AVERAGE_MASS>
418.041

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.94761

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,8-Nonafluorooctanoic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.0927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.4679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    2.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    3.9487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    3.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    4.7932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    4.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637    3.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    4.4622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955    4.6448   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8831    2.3509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,8-Nonafluorooctanoic acid

>  <INPUT>
DTXSID40895331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895331

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,8-Nonafluorooctanoic acid

>  <CASRN>
27854-33-7

>  <INCHIKEY>
AQGBOPDJGMNAKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,8-Nonafluorooctanoic acid

>  <SMILES>
OC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O2/c9-5(10,3-1-2-4(18)19)6(11,12)7(13,14)8(15,16)17/h1-3H2,(H,18,19)

>  <MOLECULAR_FORMULA>
C8H7F9O2

>  <AVERAGE_MASS>
306.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-methyldecan-2-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -2.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -2.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -4.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -4.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -5.7236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -5.7236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -7.1732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -7.1732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.6979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -8.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -8.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -10.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120  -10.8723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870  -12.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866  -12.2470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620  -13.7716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374  -12.2470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-methyldecan-2-ol

>  <INPUT>
DTXSID30895441

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895441

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-methyldecan-2-ol

>  <CASRN>
159142-65-1

>  <INCHIKEY>
JFTPFVPCFXEYSQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-methyldecan-2-ol

>  <SMILES>
CC(C)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F13O/c1-5(2,25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H11F13O

>  <AVERAGE_MASS>
406.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.060231093

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-3-iododecan-1-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.7071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -2.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    1.6458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.7189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.7189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    3.2062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -4.2302   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    3.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    3.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    4.7666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    4.8398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    4.8398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    6.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    6.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    6.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    7.8875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    7.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    7.9607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    9.4480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   11.0084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    9.5211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    9.5211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-3-iododecan-1-ol

>  <INPUT>
DTXSID90895381

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895381

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-3-iododecan-1-ol

>  <CASRN>
16083-68-4

>  <INCHIKEY>
JOBQGMQWGMDRPL-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-3-iododecan-1-ol

>  <SMILES>
OCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H8F13IO/c11-5(12,3-4(24)1-2-25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,25H,1-3H2

>  <MOLECULAR_FORMULA>
C10H8F13IO

>  <AVERAGE_MASS>
518.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
517.94123

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecan-1-ol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -1.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -2.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -4.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -4.2732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -5.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -7.2469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -7.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -7.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -8.6963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -8.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -8.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248  -10.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117  -10.8703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866  -12.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735  -13.0319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485  -14.4813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecan-1-ol

>  <INPUT>
DTXSID50895266

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895266

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecan-1-ol

>  <CASRN>
39239-79-7

>  <INCHIKEY>
HJYIVOYQMVJCSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecan-1-ol

>  <SMILES>
OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F13O/c11-5(12,3-1-2-4-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,1-4H2

>  <MOLECULAR_FORMULA>
C10H9F13O

>  <AVERAGE_MASS>
392.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.044581029

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.7003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.8956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -1.4006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -2.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -2.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -3.2962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -2.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -3.9965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -1.4610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -3.4894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -4.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -2.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -4.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3410   -5.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8261   -2.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3815   -4.8900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7217   -4.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0619   -4.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4021   -4.0206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7423   -4.7209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0825   -3.9361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1550   -2.3906   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4227   -4.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7630   -3.8516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl prop-2-enoate

>  <INPUT>
DTXSID60895712

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895712

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl prop-2-enoate

>  <CASRN>
451456-30-7

>  <INCHIKEY>
UOJGGAYAADUVAH-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C13H11F13O2/c1-2-7(27)28-6-4-3-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2

>  <MOLECULAR_FORMULA>
C13H11F13O2

>  <AVERAGE_MASS>
446.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
446.055145713

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-ol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    0.7025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.3199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -2.5546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -1.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -3.2145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -0.6174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -2.6398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -1.2773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -3.8745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -3.3103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999   -1.9479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -4.5451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747   -3.9703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9624   -2.6078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148   -5.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5372   -4.6302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3248   -3.2678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772   -5.8649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8996   -5.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6873   -3.9277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2397   -6.5249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2621   -5.9501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6245   -5.1624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9870   -5.8224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3494   -6.4823   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7747   -4.4599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270   -7.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-ol

>  <INPUT>
DTXSID70382067

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70382067

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-ol

>  <CASRN>
141183-94-0

>  <INCHIKEY>
VDLOMMAXELCHDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-ol

>  <SMILES>
CC(C)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F17O/c1-5(2,31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H11F17O

>  <AVERAGE_MASS>
506.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.053843745

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecan-2-one
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -5.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -7.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250  -10.0745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249  -10.0745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000  -11.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500  -11.5244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999  -11.5244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750  -13.0494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624  -13.7743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374  -15.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000  -15.9367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248  -15.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecan-2-one

>  <INPUT>
DTXSID20895536

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895536

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecan-2-one

>  <CASRN>
82486-22-4

>  <INCHIKEY>
YODYACHGCKMUMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecan-2-one

>  <SMILES>
CC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O/c1-4(30)2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O

>  <AVERAGE_MASS>
490.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
490.022543616

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-2,4-dione
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263  -10.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280  -10.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -11.6164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512  -11.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031  -11.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760  -13.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633  -13.7945   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654  -13.7945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405  -15.2466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300  -15.9601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013  -15.9601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-2,4-dione

>  <INPUT>
DTXSID20895672

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895672

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-2,4-dione

>  <CASRN>
203201-14-3

>  <INCHIKEY>
LOPUACNVJXKLKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5F17O2/c1-3(30)2-4(31)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3

>  <MOLECULAR_FORMULA>
C12H5F17O2

>  <AVERAGE_MASS>
504.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
5,5,6,6,7,7,8,8,9,9,9-Undecafluorononane-2,4-dione
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    2.0052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    2.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    6.4517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    4.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643    4.9571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    6.5513   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0973    4.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
5,5,6,6,7,7,8,8,9,9,9-Undecafluorononane-2,4-dione

>  <INPUT>
DTXSID90504108

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90504108

>  <PREFERRED_NAME>
5,5,6,6,7,7,8,8,9,9,9-Undecafluorononane-2,4-dione

>  <CASRN>
75824-01-0

>  <INCHIKEY>
YKIGIKLABXBCDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6,6,7,7,8,8,9,9,9-Undecafluorononane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F11O2/c1-3(21)2-4(22)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H2,1H3

>  <MOLECULAR_FORMULA>
C9H5F11O2

>  <AVERAGE_MASS>
354.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
5,6,6,6-Tetrafluoro-4-oxo-5-(trifluoromethyl)hexanoic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.6870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.8557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -1.3861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -2.5793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -0.0482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -2.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.2896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    0.7352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -2.7601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.7352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -3.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    2.2780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    3.0614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    2.3623   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795    4.6041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
5,6,6,6-Tetrafluoro-4-oxo-5-(trifluoromethyl)hexanoic acid

>  <INPUT>
DTXSID90648137

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90648137

>  <PREFERRED_NAME>
5,6,6,6-Tetrafluoro-4-oxo-5-(trifluoromethyl)hexanoic acid

>  <CASRN>
62656-74-0

>  <INCHIKEY>
FOZCIODRBSSQFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,6,6,6-Tetrafluoro-4-oxo-5-(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)CCC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O3/c8-5(6(9,10)11,7(12,13)14)3(15)1-2-4(16)17/h1-2H2,(H,16,17)

>  <MOLECULAR_FORMULA>
C7H5F7O3

>  <AVERAGE_MASS>
270.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.3408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    2.1139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.6816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    4.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.4547   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    5.0009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    2.7662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.5798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    5.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    5.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    6.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    6.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    6.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    8.0933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    0.6644   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.5220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    9.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    8.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    8.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Molecule Name>
5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

>  <INPUT>
DTXSID70896513

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896513

>  <PREFERRED_NAME>
5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

>  <CASRN>
261760-03-6

>  <INCHIKEY>
WKZWQTGKGJHUHH-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

>  <SMILES>
CC(=O)CC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H5F11O3/c1-3(21)2-4(22)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H2,1H3

>  <MOLECULAR_FORMULA>
C9H5F11O3

>  <AVERAGE_MASS>
370.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
5,6,6,7,7,7-Hexafluoro-4-(trifluoromethyl)-1,4-heptadiene
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -1.2213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -2.4425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.3685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -3.6638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -3.1457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.0239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -0.4811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -2.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -2.8619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.8388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635   -3.5157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Molecule Name>
5,6,6,7,7,7-Hexafluoro-4-(trifluoromethyl)-1,4-heptadiene

>  <INPUT>
DTXSID10880996

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880996

>  <PREFERRED_NAME>
5,6,6,7,7,7-Hexafluoro-4-(trifluoromethyl)-1,4-heptadiene

>  <CASRN>
84100-12-9

>  <INCHIKEY>
OMUNRUKWZBLGRN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,6,6,7,7,7-Hexafluoro-4-(trifluoromethyl)hepta-1,4-diene

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

>  <INCHI_STRING>
InChI=1S/C8H5F9/c1-2-3-4(7(12,13)14)5(9)6(10,11)8(15,16)17/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C8H5F9

>  <AVERAGE_MASS>
272.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
272.024753628

>  <MOL_FILE>
MOL_FILE

$$$$
5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -2.1079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.1079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.2602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.7217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -3.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -2.7609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -4.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -3.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -3.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -4.1012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -2.0621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Molecule Name>
5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene

>  <INPUT>
DTXSID00848040

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00848040

>  <PREFERRED_NAME>
5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene

>  <CASRN>
90292-28-7

>  <INCHIKEY>
ZSBHSCZBWXUBAW-XQRVVYSFSA-N

>  <IUPAC_NAME>
(4Z)-5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene

>  <SMILES>
CC(C)=C\C=C(/F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F8/c1-5(2)3-4-6(10)7(11,12)8(13,14)9(15,16)17/h3-4H,1-2H3/b6-4-

>  <MOLECULAR_FORMULA>
C9H8F8

>  <AVERAGE_MASS>
268.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.049825562

>  <MOL_FILE>
MOL_FILE

$$$$
5,6-Dichloro-1,1,1,2,2,3,3,4,4-nonafluorohexane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.7471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    3.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    1.5220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    2.8213   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    3.1059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.5963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    3.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    0.1609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    1.7448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    3.2544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    0.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
5,6-Dichloro-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <INPUT>
DTXSID00895190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895190

>  <PREFERRED_NAME>
5,6-Dichloro-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <CASRN>
136483-77-7

>  <INCHIKEY>
WUKSEPWXPNRVEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,6-Dichloro-1,1,1,2,2,3,3,4,4-nonafluorohexane

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

>  <INCHI_STRING>
InChI=1/C6H3Cl2F9/c7-1-2(8)3(9,10)4(11,12)5(13,14)6(15,16)17/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3Cl2F9

>  <AVERAGE_MASS>
316.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.946809

>  <MOL_FILE>
MOL_FILE

$$$$
5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.3807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.3807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    3.7498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    1.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.1824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    1.6776   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    4.5516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    1.9613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    3.9842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    5.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    2.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    4.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    5.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    6.1552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <INPUT>
DTXSID90371599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90371599

>  <PREFERRED_NAME>
5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <CASRN>
236736-19-9

>  <INCHIKEY>
ABBOXTQECRSSQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,6-Dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6H3Br2F9/c7-1-2(8)3(9,10)4(11,12)5(13,14)6(15,16)17/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3Br2F9

>  <AVERAGE_MASS>
405.884

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
403.84578

>  <MOL_FILE>
MOL_FILE

$$$$
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    1.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    2.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.4621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.9904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    4.0170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    2.7745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    0.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    5.3559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    4.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    2.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.0965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    2.6297   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575    0.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9736    1.5199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    0.2895   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176    1.5923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one

>  <INPUT>
DTXSID80896382

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896382

>  <PREFERRED_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one

>  <CASRN>
1433216-51-3

>  <INCHIKEY>
MIWXGZCQDQYIBN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C2NC(=O)NC2=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7N2O/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)19-7(20)18-5/h1-3H,(H2,18,19,20)

>  <MOLECULAR_FORMULA>
C10H5F7N2O

>  <AVERAGE_MASS>
302.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.02900993

>  <MOL_FILE>
MOL_FILE

$$$$
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1H-indazole
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    2.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.4410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    3.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    2.7576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    4.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    5.3234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    4.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    3.5370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    5.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.0716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    3.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    5.6112   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    4.3882   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1H-indazole

>  <INPUT>
DTXSID30896372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896372

>  <PREFERRED_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1H-indazole

>  <CASRN>
1433216-39-7

>  <INCHIKEY>
IVXOJEBXGRVURA-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1H-indazole

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C2NN=CC2=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F7N2/c11-8(9(12,13)14,10(15,16)17)6-1-2-7-5(3-6)4-18-19-7/h1-4H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H5F7N2

>  <AVERAGE_MASS>
286.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,3-dihydro-1H-indole
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    2.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.4410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    3.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    2.7576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    4.9757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    5.3234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    4.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    3.5370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    5.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.0716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    3.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    5.6112   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    4.3882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,3-dihydro-1H-indole

>  <INPUT>
DTXSID50896354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896354

>  <PREFERRED_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,3-dihydro-1H-indole

>  <CASRN>
273735-78-7

>  <INCHIKEY>
QIRDSKZNAOJVIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,3-dihydro-1H-indole

>  <SMILES>
FC(F)(F)C(F)(C1=CC2=C(NCC2)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F7N/c12-9(10(13,14)15,11(16,17)18)7-1-2-8-6(5-7)3-4-19-8/h1-2,5,19H,3-4H2

>  <MOLECULAR_FORMULA>
C11H8F7N

>  <AVERAGE_MASS>
287.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.054496403

>  <MOL_FILE>
MOL_FILE

$$$$
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyrimidine-2,4(1H,3H)-dione
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.7343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    0.6710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -1.9878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.4687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -2.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.6717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -3.9756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -2.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -3.4565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.2406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -2.1144   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -4.4060   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -3.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -4.3174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyrimidine-2,4(1H,3H)-dione

>  <INPUT>
DTXSID20896381

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896381

>  <PREFERRED_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyrimidine-2,4(1H,3H)-dione

>  <CASRN>
80384-59-4

>  <INCHIKEY>
RUKXKUXHBRQYLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyrimidine-2,4(1H,3H)-dione

>  <SMILES>
FC(F)(F)C(F)(C1=CNC(=O)NC1=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F7N2O2/c8-5(6(9,10)11,7(12,13)14)2-1-15-4(18)16-3(2)17/h1H,(H2,15,16,17,18)

>  <MOLECULAR_FORMULA>
C7H3F7N2O2

>  <AVERAGE_MASS>
280.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.008274486

>  <MOL_FILE>
MOL_FILE

$$$$
5-(4-tert-Butylphenyl)-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.9343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.7458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -2.6219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -2.0392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -3.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.6292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -2.7151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -4.1833   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808   -4.8592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -3.9969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -6.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825   -7.1897   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -7.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -8.5880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -8.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374   -9.7766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -9.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615  -11.1167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563  -10.7438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238  -12.3052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3804  -12.0838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427  -13.2724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050  -14.4610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9143  -14.1347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313  -12.2703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
5-(4-tert-Butylphenyl)-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide

>  <INPUT>
DTXSID70896275

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896275

>  <PREFERRED_NAME>
5-(4-tert-Butylphenyl)-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide

>  <CASRN>
922421-40-7

>  <INCHIKEY>
PXIPJQUDARNNQU-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(4-tert-Butylphenyl)-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide

>  <SMILES>
CC(C)(C)C1=CC=C(C=C1)C1=CC(=NO1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H17F7N2O2/c1-15(2,3)11-6-4-10(5-7-11)13-8-12(27-29-13)14(28)26-9-16(19,20)17(21,22)18(23,24)25/h4-8H,9H2,1-3H3,(H,26,28)

>  <MOLECULAR_FORMULA>
C18H17F7N2O2

>  <AVERAGE_MASS>
426.335

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.117824936

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Difluoromethoxy)-1,1,1,2,2,3,3,4,4-nonafluoropentane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -1.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -4.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -4.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -5.7309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -5.7309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -7.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -7.9707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -9.4222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283  -10.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006  -10.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Difluoromethoxy)-1,1,1,2,2,3,3,4,4-nonafluoropentane

>  <INPUT>
DTXSID00895377

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895377

>  <PREFERRED_NAME>
5-(Difluoromethoxy)-1,1,1,2,2,3,3,4,4-nonafluoropentane

>  <CASRN>
1661005-79-3

>  <INCHIKEY>
MWYPGZOEGJJCBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Difluoromethoxy)-1,1,1,2,2,3,3,4,4-nonafluoropentane

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

>  <INCHI_STRING>
InChI=1S/C6H3F11O/c7-2(8)18-1-3(9,10)4(11,12)5(13,14)6(15,16)17/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F11O

>  <AVERAGE_MASS>
300.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-amine
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.9362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.2811   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -2.4883   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    0.1478   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.5129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.5868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    2.5868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    4.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    4.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    5.6663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    7.2431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    5.7403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    5.7403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-amine

>  <INPUT>
DTXSID70384425

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70384425

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-amine

>  <CASRN>
299937-37-4

>  <INCHIKEY>
YVJDNBITOVWWQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-amine

>  <SMILES>
NC1=NN=C(S1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F7N3S/c6-3(7,1-14-15-2(13)16-1)4(8,9)5(10,11)12/h(H2,13,15)

>  <MOLECULAR_FORMULA>
C5H2F7N3S

>  <AVERAGE_MASS>
269.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.985765391

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-1-methylisoquinoline
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.4676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -1.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -2.9351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.8592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.8592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -4.4027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -4.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -4.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -5.8702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -6.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -6.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -8.0715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -5.7816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -8.0715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -8.8053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -8.8053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -6.5154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -7.9830   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495  -10.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-1-methylisoquinoline

>  <INPUT>
DTXSID00895731

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895731

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-1-methylisoquinoline

>  <CASRN>
28439-77-2

>  <INCHIKEY>
POBMIGAYJSMHRI-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-1-methylisoquinoline

>  <SMILES>
CC1=NC=CC2=C(C=CC=C12)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F7N/c1-7-8-3-2-4-10(9(8)5-6-21-7)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3

>  <MOLECULAR_FORMULA>
C13H8F7N

>  <AVERAGE_MASS>
311.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
311.054496403

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    0.7755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.3027   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.0955   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    3.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.8710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    4.6055   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    2.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    3.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890    4.4742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935    3.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    5.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690    2.7442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0179    4.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    5.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258    6.0253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    3.5197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <INPUT>
DTXSID80896024

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896024

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <CASRN>
145663-11-2

>  <INCHIKEY>
ZTESDHKSKFXMLG-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CNC(=S)NC1=O

>  <INCHI_STRING>
InChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-15-4(18)16-3(2)17/h1H,(H2,15,16,17,18)

>  <MOLECULAR_FORMULA>
C7H3F7N2OS

>  <AVERAGE_MASS>
296.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.98543104

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    2.1574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    2.4929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    3.4038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    3.7394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    4.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    4.9859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    6.4481   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    5.0578   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    7.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    6.5200   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    3.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    8.8931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    9.6721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole

>  <INPUT>
DTXSID60896143

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896143

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole

>  <CASRN>
714975-34-5

>  <INCHIKEY>
BVTBRNKSLKEXBL-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole

>  <SMILES>
COC1=NN(C)C(=N1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F7N3O/c1-17-3(15-4(16-17)18-2)5(8,9)6(10,11)7(12,13)14/h1-2H3

>  <MOLECULAR_FORMULA>
C7H6F7N3O

>  <AVERAGE_MASS>
281.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.039908966

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-3-phenyl-1H-pyrazole
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.1859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -2.0462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -2.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -3.2321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -1.3719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -3.5576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -4.4180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -4.7435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -4.6738   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -6.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -6.0689   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -6.9990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -8.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -9.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -9.1266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578  -10.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318  -10.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250  -11.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-3-phenyl-1H-pyrazole

>  <INPUT>
DTXSID90379292

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379292

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-3-phenyl-1H-pyrazole

>  <CASRN>
54864-78-7

>  <INCHIKEY>
JZKFJUIBEKMWRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-3-phenyl-1H-pyrazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC(=NN1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H7F7N2

>  <AVERAGE_MASS>
312.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.049745374

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-6-methylpyrimidine-2,4(1H,3H)-dione
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.7203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -1.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.7043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.1862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -0.7835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -3.4372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.9191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -4.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -2.0977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -5.1179   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794   -5.1179   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063   -2.8306   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794   -0.4802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304   -4.2965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815   -5.0294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-6-methylpyrimidine-2,4(1H,3H)-dione

>  <INPUT>
DTXSID00896122

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896122

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-6-methylpyrimidine-2,4(1H,3H)-dione

>  <CASRN>
145663-05-4

>  <INCHIKEY>
JHRCIENNXYHXBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-6-methylpyrimidine-2,4(1H,3H)-dione

>  <SMILES>
CC1=C(C(=O)NC(=O)N1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F7N2O2/c1-2-3(4(18)17-5(19)16-2)6(9,10)7(11,12)8(13,14)15/h1H3,(H2,16,17,18,19)

>  <MOLECULAR_FORMULA>
C8H5F7N2O2

>  <AVERAGE_MASS>
294.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.02392455

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    2.1574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    2.4929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    3.4038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    3.7394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    4.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    4.9859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    6.4481   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    5.0578   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    7.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    6.5200   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    3.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    8.8931   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    9.6721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine

>  <INPUT>
DTXSID90896151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896151

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine

>  <CASRN>
714975-28-7

>  <INCHIKEY>
COXLELXARHOAAF-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine

>  <SMILES>
CNC1=NN(C)C(=N1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7N4/c1-15-4-16-3(18(2)17-4)5(8,9)6(10,11)7(12,13)14/h1-2H3,(H,15,17)

>  <MOLECULAR_FORMULA>
C7H7F7N4

>  <AVERAGE_MASS>
280.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.055893382

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)-N-methyl-1,3,4-oxadiazol-2-amine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -1.3904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.3904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -2.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -4.3988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -4.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -4.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -5.8651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -6.6741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -6.6741   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -8.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -8.0645   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -9.2274   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800  -10.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)-N-methyl-1,3,4-oxadiazol-2-amine

>  <INPUT>
DTXSID40896126

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896126

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)-N-methyl-1,3,4-oxadiazol-2-amine

>  <CASRN>
714975-29-8

>  <INCHIKEY>
PZMFLPZXSPNZAW-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-N-methyl-1,3,4-oxadiazol-2-amine

>  <SMILES>
CNC1=NN=C(O1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F7N3O/c1-14-3-16-15-2(17-3)4(7,8)5(9,10)6(11,12)13/h1H3,(H,14,16)

>  <MOLECULAR_FORMULA>
C6H4F7N3O

>  <AVERAGE_MASS>
267.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
267.024258902

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)dihydropyrimidine-2,4(1H,3H)-dione
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -2.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -4.2858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -4.2858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -6.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -6.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -5.7269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -7.9951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -7.9951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -8.7220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015  -10.1756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)dihydropyrimidine-2,4(1H,3H)-dione

>  <INPUT>
DTXSID30541335

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30541335

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)dihydropyrimidine-2,4(1H,3H)-dione

>  <CASRN>
90715-84-7

>  <INCHIKEY>
MDXORTHIGOLQOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-1,3-diazinane-2,4-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1CNC(=O)NC1=O

>  <INCHI_STRING>
InChI=1S/C7H5F7N2O2/c8-5(9,6(10,11)7(12,13)14)2-1-15-4(18)16-3(2)17/h2H,1H2,(H2,15,16,17,18)

>  <MOLECULAR_FORMULA>
C7H5F7N2O2

>  <AVERAGE_MASS>
282.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.02392455

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)isoquinoline-1-carbaldehyde
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.3938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.3938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -2.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -2.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -4.4096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -4.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -4.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -5.8794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -6.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -6.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -8.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -5.7907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -8.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -8.8191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -8.8191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -6.5257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -7.9828   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527  -10.2890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072  -11.0239   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)isoquinoline-1-carbaldehyde

>  <INPUT>
DTXSID40895977

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895977

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)isoquinoline-1-carbaldehyde

>  <CASRN>
31181-32-5

>  <INCHIKEY>
KTWWOKUHHOQWQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)isoquinoline-1-carbaldehyde

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=C2C=CN=C(C=O)C2=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H6F7NO/c14-11(15,12(16,17)13(18,19)20)9-3-1-2-8-7(9)4-5-21-10(8)6-22/h1-6H

>  <MOLECULAR_FORMULA>
C13H6F7NO

>  <AVERAGE_MASS>
325.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)pyrimidine
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -4.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -6.5540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -8.0132   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -8.0132   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -8.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)pyrimidine

>  <INPUT>
DTXSID60895575

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895575

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)pyrimidine

>  <CASRN>
1354703-21-1

>  <INCHIKEY>
PWMNZECJWQPLCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)pyrimidine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CN=CN=C1

>  <INCHI_STRING>
InChI=1S/C7H3F7N2/c8-5(9,4-1-15-3-16-2-4)6(10,11)7(12,13)14/h1-3H

>  <MOLECULAR_FORMULA>
C7H3F7N2

>  <AVERAGE_MASS>
248.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
248.018445246

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Heptafluoropropyl)uridine
Actelion Java MolfileCreator 1.0

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.6664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.9250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -1.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -0.0494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.6407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -2.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -0.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -2.8382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -2.0361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -4.2696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -0.4566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183   -2.7518   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -4.9853   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -4.1832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -6.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621   -4.8989   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -7.2065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800   -7.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167   -8.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7855   -6.6512   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8728   -8.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -9.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106   -9.6991   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -9.4647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 16  1  6  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 16 17  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Heptafluoropropyl)uridine

>  <INPUT>
DTXSID30896736

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896736

>  <PREFERRED_NAME>
5-(Heptafluoropropyl)uridine

>  <CASRN>
144862-38-4

>  <INCHIKEY>
FAODJOVFCLFVEG-UAKXSSHOSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)uridine

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F7N2O6/c13-10(14,11(15,16)12(17,18)19)3-1-21(9(26)20-7(3)25)8-6(24)5(23)4(2-22)27-8/h1,4-6,8,22-24H,2H2,(H,20,25,26)/t4-,5-,6-,8-/m1/s1

>  <MOLECULAR_FORMULA>
C12H11F7N2O6

>  <AVERAGE_MASS>
412.217

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.050533223

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Nonafluorobutyl)-1H-pyrimidine-2,4-dione
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.8312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.8312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -4.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -5.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -5.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -5.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -7.2658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -7.9924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -7.9924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -7.1907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -9.4456   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -9.4456   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013  -10.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765  -11.6253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Nonafluorobutyl)-1H-pyrimidine-2,4-dione

>  <INPUT>
DTXSID10456372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10456372

>  <PREFERRED_NAME>
5-(Nonafluorobutyl)-1H-pyrimidine-2,4-dione

>  <CASRN>
58671-28-6

>  <INCHIKEY>
RXUXOXUTRBXSOE-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Nonafluorobutyl)pyrimidine-2,4(1H,3H)-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CNC(=O)NC1=O

>  <INCHI_STRING>
InChI=1S/C8H3F9N2O2/c9-5(10,2-1-18-4(21)19-3(2)20)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)

>  <MOLECULAR_FORMULA>
C8H3F9N2O2

>  <AVERAGE_MASS>
330.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
330.005080812

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Nonafluorobutyl)bicyclo[2.2.1]hept-2-ene
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.2215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    1.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    2.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    2.8649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    2.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    3.6644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    4.0864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    3.5090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    5.3079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.7305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    6.1074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    7.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    7.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    6.6404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    9.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    8.5948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    7.8619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Nonafluorobutyl)bicyclo[2.2.1]hept-2-ene

>  <INPUT>
DTXSID60554473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60554473

>  <PREFERRED_NAME>
5-(Nonafluorobutyl)bicyclo[2.2.1]hept-2-ene

>  <CASRN>
118777-97-2

>  <INCHIKEY>
QAIOQFZLAKMXNK-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Nonafluorobutyl)bicyclo[2.2.1]hept-2-ene

>  <SMILES>
[H]C12CC(C([H])(C1)C=C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F9/c12-8(13,7-4-5-1-2-6(7)3-5)9(14,15)10(16,17)11(18,19)20/h1-2,5-7H,3-4H2

>  <MOLECULAR_FORMULA>
C11H9F9

>  <AVERAGE_MASS>
312.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.056053757

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene
Actelion Java MolfileCreator 1.0

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -1.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.0384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -1.3708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.5495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.9851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.8691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -4.4456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -2.9595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -5.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -5.8549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -4.3560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -6.4955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -5.6756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -7.2130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -7.7895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -7.0080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -8.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -9.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -8.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -9.8778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293  -10.3518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -9.8650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378  -11.3127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724  -11.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176  -11.6202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396  -12.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7760  -12.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955  -13.8238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536  -13.7469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493  -12.2736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781  -15.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290  -13.6957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6971  -12.6195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2750  -10.6593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097  -14.2850   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481  -16.2580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183  -16.1171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0935  -13.0679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7611  -14.0928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323  -11.4536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -9.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041   -9.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5433   -9.8265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054  -17.1676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044  -17.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620  -15.4637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226  -16.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867  -15.3356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621  -17.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 39 50  1  0  0  0  0
 39 51  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene

>  <INPUT>
DTXSID60897534

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897534

>  <PREFERRED_NAME>
5-(Perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene

>  <CASRN>
89780-02-9

>  <INCHIKEY>
DSFNQPNFWJQALF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[5-(Heptadecafluorooctyl)-1,3-phenylene]bis(hexafluoropropan-2-ol)

>  <SMILES>
OC(C1=CC(=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H5F29O2/c21-9(22,10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)20(47,48)49)6-2-4(7(50,16(35,36)37)17(38,39)40)1-5(3-6)8(51,18(41,42)43)19(44,45)46/h1-3,50-51H

>  <MOLECULAR_FORMULA>
C20H5F29O2

>  <AVERAGE_MASS>
828.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
827.982646128

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Perfluoropropyl)-1,3-benzenediamine
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -2.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -4.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -4.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -4.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -5.8329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -6.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -6.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -8.0202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -8.0202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.7367   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -8.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -8.7367   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Perfluoropropyl)-1,3-benzenediamine

>  <INPUT>
DTXSID60367287

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60367287

>  <PREFERRED_NAME>
5-(Perfluoropropyl)-1,3-benzenediamine

>  <CASRN>
25642-11-9

>  <INCHIKEY>
UFXWGKWUEQVCSK-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)benzene-1,3-diamine

>  <SMILES>
NC1=CC(=CC(N)=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F7N2/c10-7(11,8(12,13)9(14,15)16)4-1-5(17)3-6(18)2-4/h1-3H,17-18H2

>  <MOLECULAR_FORMULA>
C9H7F7N2

>  <AVERAGE_MASS>
276.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.049745374

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Perfluoropropyl)-1-phenyl-1H-tetrazole
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.5474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.0316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.7908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    1.6423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    3.1265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    2.1898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    3.6740   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019    1.4112   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414    3.7470   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    2.3358   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253   -0.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706   -0.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983   -2.1046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -2.1046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939   -2.7981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Perfluoropropyl)-1-phenyl-1H-tetrazole

>  <INPUT>
DTXSID70300645

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70300645

>  <PREFERRED_NAME>
5-(Perfluoropropyl)-1-phenyl-1H-tetrazole

>  <CASRN>
2712-85-8

>  <INCHIKEY>
OSBXTOJUJNHUFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)-1-phenyl-1H-tetrazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NN=NN1C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F7N4/c11-8(12,9(13,14)10(15,16)17)7-18-19-20-21(7)6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F7N4

>  <AVERAGE_MASS>
314.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.040243318

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Tridecafluorohexyl)-2,2'-bithiophene
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -1.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.9310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -2.4746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.2741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    2.4991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -3.8222   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -2.4011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    2.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    4.0672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -4.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -3.7487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    4.1407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    4.1407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    5.6352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    5.7087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    5.7087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    7.2033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    7.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    7.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    8.7714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    8.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    8.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   10.3394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   11.9075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   10.4129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   10.4129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Tridecafluorohexyl)-2,2'-bithiophene

>  <INPUT>
DTXSID70896114

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896114

>  <PREFERRED_NAME>
5-(Tridecafluorohexyl)-2,2'-bithiophene

>  <CASRN>
327630-34-2

>  <INCHIKEY>
KILCWELZTSEPSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Tridecafluorohexyl)-2,2'-bithiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(S1)C1=CC=CS1

>  <INCHI_STRING>
InChI=1S/C14H5F13S2/c15-9(16,8-4-3-7(29-8)6-2-1-5-28-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5H

>  <MOLECULAR_FORMULA>
C14H5F13S2

>  <AVERAGE_MASS>
484.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
483.962508628

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Tridecafluorohexyl)uridine
Actelion Java MolfileCreator 1.0

 36 37  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.7017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.6647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.9204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -1.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.6220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.1173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.7509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -3.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -2.8190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658   -1.4526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -4.0377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -3.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -2.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -4.7517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1985   -4.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0109   -2.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4845   -5.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649   -4.9486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9313   -4.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6387   -6.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051   -2.5728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2977   -4.8625   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051   -7.0906   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3716   -6.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0790   -8.5185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7380   -7.0044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465   -9.3064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3592   -9.3064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5004  -10.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8611   -8.7524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9530  -10.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126  -11.7930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8886  -11.7930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2969  -11.5591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 25  1  6  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 31 34  1  6  0  0  0
 33 35  1  1  0  0  0
 34 36  1  0  0  0  0
 25 26  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
5-(Tridecafluorohexyl)uridine

>  <INPUT>
DTXSID90896292

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896292

>  <PREFERRED_NAME>
5-(Tridecafluorohexyl)uridine

>  <CASRN>
58671-32-2

>  <INCHIKEY>
KUGJPYIIQHQEJQ-UAKXSSHOSA-N

>  <IUPAC_NAME>
5-(Tridecafluorohexyl)uridine

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H11F13N2O6/c16-10(17,11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28)3-1-30(9(35)29-7(3)34)8-6(33)5(32)4(2-31)36-8/h1,4-6,8,31-33H,2H2,(H,29,34,35)/t4-,5-,6-,8-/m1/s1

>  <MOLECULAR_FORMULA>
C15H11F13N2O6

>  <AVERAGE_MASS>
562.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
562.040952201

>  <MOL_FILE>
MOL_FILE

$$$$
5-(Undecafluoropentyl)-1H-imidazole
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.3836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.3836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -4.3018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -4.3018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.7609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -5.7609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -7.2200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -7.2200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -8.7546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -9.5596   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -9.5596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459  -10.9432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384  -10.9432   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
5-(Undecafluoropentyl)-1H-imidazole

>  <INPUT>
DTXSID60765522

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60765522

>  <PREFERRED_NAME>
5-(Undecafluoropentyl)-1H-imidazole

>  <CASRN>
113934-18-2

>  <INCHIKEY>
WMIGMTHEMXUBFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Undecafluoropentyl)-1H-imidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CN=CN1

>  <INCHI_STRING>
InChI=1S/C8H3F11N2/c9-4(10,3-1-20-2-21-3)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H,(H,20,21)

>  <MOLECULAR_FORMULA>
C8H3F11N2

>  <AVERAGE_MASS>
336.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.012057898

>  <MOL_FILE>
MOL_FILE

$$$$
5-Benzamido-2,4-dibromo-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.1521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -2.1521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -1.3481   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.5868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -3.5868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -4.3041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -4.3041   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.0389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -5.7388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399    0.3216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    2.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -6.4562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -6.4562   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    1.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141    3.4260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -7.8909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870    2.7086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -8.5959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -8.5959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294  -10.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -7.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679  -10.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -7.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566  -10.7479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824  -12.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081  -13.6173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171  -12.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008  -12.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518  -12.0342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429  -13.5431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429  -10.5253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839  -12.0342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750  -10.5253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750  -13.5431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7  9  1  0  0  0  0
 19 21  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
5-Benzamido-2,4-dibromo-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <INPUT>
DTXSID80896463

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896463

>  <PREFERRED_NAME>
5-Benzamido-2,4-dibromo-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <CASRN>
862133-37-7

>  <INCHIKEY>
INGKWWAJPZGKLN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Benzamido-2,4-dibromo-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

>  <SMILES>
CC1=CC(=CC(C)=C1NC(=O)C1=C(Br)C=C(Br)C(NC(=O)C2=CC=CC=C2)=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C25H17Br2F7N2O2/c1-12-8-15(23(28,24(29,30)31)25(32,33)34)9-13(2)20(12)36-22(38)16-10-19(18(27)11-17(16)26)35-21(37)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,35,37)(H,36,38)

>  <MOLECULAR_FORMULA>
C25H17Br2F7N2O2

>  <AVERAGE_MASS>
670.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
667.954501

>  <MOL_FILE>
MOL_FILE

$$$$
5-Bromo-1,1,1,2,2,3,3-heptafluoropentane
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    2.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    3.8726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    3.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    3.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    5.4168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    5.4892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    5.4892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    6.9610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    8.5052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    7.0334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    7.0334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
5-Bromo-1,1,1,2,2,3,3-heptafluoropentane

>  <INPUT>
DTXSID60895156

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895156

>  <PREFERRED_NAME>
5-Bromo-1,1,1,2,2,3,3-heptafluoropentane

>  <CASRN>
355-94-2

>  <INCHIKEY>
GFUYTQGIFLALGN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Bromo-1,1,1,2,2,3,3-heptafluoropentane

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

>  <INCHI_STRING>
InChI=1S/C5H4BrF7/c6-2-1-3(7,8)4(9,10)5(11,12)13/h1-2H2

>  <MOLECULAR_FORMULA>
C5H4BrF7

>  <AVERAGE_MASS>
276.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.93846

>  <MOL_FILE>
MOL_FILE

$$$$
5-Bromo-2-(heptafluoropropyl)pyridine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.6502   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -3.6502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -4.3802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -5.8403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -5.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -7.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -7.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -7.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -8.7604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042  -10.2205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -8.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -8.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
5-Bromo-2-(heptafluoropropyl)pyridine

>  <INPUT>
DTXSID90895684

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895684

>  <PREFERRED_NAME>
5-Bromo-2-(heptafluoropropyl)pyridine

>  <CASRN>
1816282-96-8

>  <INCHIKEY>
NIQMVKARLYHXNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Bromo-2-(heptafluoropropyl)pyridine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C8H3BrF7N/c9-4-1-2-5(17-3-4)6(10,11)7(12,13)8(14,15)16/h1-3H

>  <MOLECULAR_FORMULA>
C8H3BrF7N

>  <AVERAGE_MASS>
326.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.933709

>  <MOL_FILE>
MOL_FILE

$$$$
5-Bromo-5'-(tridecafluorohexyl)-2,2'-bithiophene
Actelion Java MolfileCreator 1.0

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -2.2574   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -3.6368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -3.6368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -4.7906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -6.1701   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -4.7154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -6.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -6.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -8.4275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -8.3522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -8.3522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -9.8822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -9.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -9.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349  -11.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401  -11.2617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801  -11.2617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101  -12.7917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154  -12.7164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554  -12.7164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854  -14.2464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906  -14.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306  -14.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606  -15.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359  -17.1559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659  -15.6259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059  -15.6259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Molecule Name>
5-Bromo-5'-(tridecafluorohexyl)-2,2'-bithiophene

>  <INPUT>
DTXSID50896157

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896157

>  <PREFERRED_NAME>
5-Bromo-5'-(tridecafluorohexyl)-2,2'-bithiophene

>  <CASRN>
327630-35-3

>  <INCHIKEY>
VOBUCWYYRVENGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Bromo-5'-(tridecafluorohexyl)-2,2'-bithiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(S1)C1=CC=C(Br)S1

>  <INCHI_STRING>
InChI=1S/C14H4BrF13S2/c15-8-4-2-6(30-8)5-1-3-7(29-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H

>  <MOLECULAR_FORMULA>
C14H4BrF13S2

>  <AVERAGE_MASS>
563.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
561.873022

>  <MOL_FILE>
MOL_FILE

$$$$
5-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -2.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -2.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -3.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -3.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -4.3970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -4.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -3.5757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -5.8627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -4.3086   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -1.9584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -6.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -5.7743   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -8.0612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -8.7940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256  -10.0449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -7.3915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -9.5269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765  -10.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -8.1244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486  -10.2597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274  -11.5106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -8.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995  -10.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782  -12.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -9.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504  -11.7254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291  -12.9763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706  -10.3229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013  -12.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800  -13.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215  -11.0431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522  -13.1784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309  -14.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724  -11.7759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030  -13.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0539  -14.6315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9817  -15.1495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232  -12.4961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
5-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <INPUT>
DTXSID10896173

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896173

>  <PREFERRED_NAME>
5-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <CASRN>
38506-72-8

>  <INCHIKEY>
ZHZVFKZCPDCNHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl acetate

>  <SMILES>
CC(=O)OC1=C(CC(Cl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CC(Cl)=C1

>  <INCHI_STRING>
InChI=1/C19H11Cl2F17O2/c1-7(39)40-11-5-9(20)3-2-8(11)4-10(21)6-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h2-3,5,10H,4,6H2,1H3

>  <MOLECULAR_FORMULA>
C19H11Cl2F17O2

>  <AVERAGE_MASS>
665.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.9864638

>  <MOL_FILE>
MOL_FILE

$$$$
5-Chloro-2-(heptafluoropropyl)benzimidazole
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.7378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.0890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -2.2134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -0.6487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -2.9384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -0.0763   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -2.1243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -1.2339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -2.5441   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -2.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -1.0812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408   -2.5568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    0.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927   -1.0049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8682   -0.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.4805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    0.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Molecule Name>
5-Chloro-2-(heptafluoropropyl)benzimidazole

>  <INPUT>
DTXSID80218808

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80218808

>  <PREFERRED_NAME>
5-Chloro-2-(heptafluoropropyl)benzimidazole

>  <CASRN>
6866-58-6

>  <INCHIKEY>
RVOKGYWHSLJNQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Chloro-2-(heptafluoropropyl)-1H-benzimidazole

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=NC2=C(N1)C=C(Cl)C=C2

>  <INCHI_STRING>
InChI=1S/C10H4ClF7N2/c11-4-1-2-5-6(3-4)20-7(19-5)8(12,13)9(14,15)10(16,17)18/h1-3H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H4ClF7N2

>  <AVERAGE_MASS>
320.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.995123

>  <MOL_FILE>
MOL_FILE

$$$$
5-Fluoro-5,7,7-tris(trifluoromethyl)-6-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)-1,4-dioxepane
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.3711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -2.7930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -3.9229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.9902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -1.2568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -0.1270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.5264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -3.8594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.8281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.8281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -2.6787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.9805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    3.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    1.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    3.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    2.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.5205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -1.1553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -3.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -2.7041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
5-Fluoro-5,7,7-tris(trifluoromethyl)-6-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)-1,4-dioxepane

>  <INPUT>
DTXSID20881196

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881196

>  <PREFERRED_NAME>
5-Fluoro-5,7,7-tris(trifluoromethyl)-6-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)-1,4-dioxepane

>  <CASRN>
94333-56-9

>  <INCHIKEY>
GSGMLVXKSLFVQP-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,7,7-tris(trifluoromethyl)-1,4-dioxepane

>  <SMILES>
FC(F)(F)C(=C1C(F)(OCCOC1(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H4F16O2/c12-6(11(25,26)27)3(4(7(13,14)15)8(16,17)18)5(9(19,20)21,10(22,23)24)28-1-2-29-6/h1-2H2

>  <MOLECULAR_FORMULA>
C11H4F16O2

>  <AVERAGE_MASS>
472.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.995579977

>  <MOL_FILE>
MOL_FILE

$$$$
5-Heptafluoropropyluracil
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -2.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -4.2858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -4.2858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -6.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -6.5415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -5.7269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -7.9951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -7.9951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -8.7220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015  -10.1756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
5-Heptafluoropropyluracil

>  <INPUT>
DTXSID80344217

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80344217

>  <PREFERRED_NAME>
5-Heptafluoropropyluracil

>  <CASRN>
60007-37-6

>  <INCHIKEY>
HFWQHAOXBQBFQJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-(Heptafluoropropyl)pyrimidine-2,4(1H,3H)-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CNC(=O)NC1=O

>  <INCHI_STRING>
InChI=1S/C7H3F7N2O2/c8-5(9,6(10,11)7(12,13)14)2-1-15-4(18)16-3(2)17/h1H,(H2,15,16,17,18)

>  <MOLECULAR_FORMULA>
C7H3F7N2O2

>  <AVERAGE_MASS>
280.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.008274486

>  <MOL_FILE>
MOL_FILE

$$$$
5-Iodoperfluoro-3-oxapentanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.3637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.8638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.7894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.2232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.2893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    0.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.6199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    1.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    2.8142   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.7438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    2.2563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    2.1076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    3.6200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    4.1903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Molecule Name>
5-Iodoperfluoro-3-oxapentanesulfonyl fluoride

>  <INPUT>
DTXSID90880555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880555

>  <PREFERRED_NAME>
5-Iodoperfluoro-3-oxapentanesulfonyl fluoride

>  <CASRN>
66137-74-4

>  <INCHIKEY>
XSLYISNQTJHKMP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(I)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16

>  <MOLECULAR_FORMULA>
C4F9IO3S

>  <AVERAGE_MASS>
425.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.84691

>  <MOL_FILE>
MOL_FILE

$$$$
5-Methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione
Actelion Java MolfileCreator 1.0

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.7957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.0979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    2.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.1177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.6648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    3.1582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    3.1582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -3.5376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.4896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    2.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -3.4642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.4642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -4.9576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205   -0.8569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.7627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431    3.0113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -4.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -4.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -6.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    4.5047   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -6.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -6.3041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -7.7975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -7.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -7.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -9.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -9.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -9.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977  -10.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243  -12.0573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177  -10.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691  -10.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
5-Methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione

>  <INPUT>
DTXSID90896252

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896252

>  <PREFERRED_NAME>
5-Methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione

>  <CASRN>
94413-32-8

>  <INCHIKEY>
MCQWLLPAXMDAIY-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Methyl-6-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]hexahydro-4,7-methano-2-benzofuran-1,3-dione

>  <SMILES>
CC1C2CC(C1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1C2C(=O)OC1=O

>  <INCHI_STRING>
InChI=1/C18H15F13O3S/c1-5-6-4-7(9-8(6)11(32)34-12(9)33)10(5)35-3-2-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-10H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C18H15F13O3S

>  <AVERAGE_MASS>
558.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.053431636

>  <MOL_FILE>
MOL_FILE

$$$$
5-Pentyl-2-[4-(tridecafluorohexyl)phenyl]pyridine
Actelion Java MolfileCreator 1.0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -0.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    1.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.3755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    3.0041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    2.4283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    1.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    3.2419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.0027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    4.6313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.0430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    2.8038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    5.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    4.8566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    3.6174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    6.2459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    5.6702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.2723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    4.9442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383    8.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1526    5.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    7.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167    8.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5558    7.4351   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2416    9.7632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7950    8.2487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4807   10.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7199    9.8508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591   10.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1983    9.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4374   10.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6766   10.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9158   10.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
5-Pentyl-2-[4-(tridecafluorohexyl)phenyl]pyridine

>  <INPUT>
DTXSID70896098

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896098

>  <PREFERRED_NAME>
5-Pentyl-2-[4-(tridecafluorohexyl)phenyl]pyridine

>  <CASRN>
139030-54-9

>  <INCHIKEY>
IZGVFACATXNLFF-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Pentyl-2-[4-(tridecafluorohexyl)phenyl]pyridine

>  <SMILES>
CCCCCC1=CC=C(N=C1)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H18F13N/c1-2-3-4-5-13-6-11-16(36-12-13)14-7-9-15(10-8-14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h6-12H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C22H18F13N

>  <AVERAGE_MASS>
543.372

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
543.123165703

>  <MOL_FILE>
MOL_FILE

$$$$
5-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-2,4(1H,3H)-pyrimidinedione
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -2.9482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -2.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -4.4223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -4.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -4.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -5.8964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -6.6207   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -8.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -8.8192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587  -10.2933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -7.9932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481  -11.0176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167  -11.0176   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -8.7175   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748  -10.1916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329  -10.9160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
5-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-2,4(1H,3H)-pyrimidinedione

>  <INPUT>
DTXSID30309992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30309992

>  <PREFERRED_NAME>
5-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-2,4(1H,3H)-pyrimidinedione

>  <CASRN>
59727-25-2

>  <INCHIKEY>
IXEUDEKRZXOLQA-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]pyrimidine-2,4(1H,3H)-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COCC1=CNC(=O)NC1=O

>  <INCHI_STRING>
InChI=1S/C9H7F7N2O3/c10-7(11,8(12,13)9(14,15)16)3-21-2-4-1-17-6(20)18-5(4)19/h1H,2-3H2,(H2,17,18,19,20)

>  <MOLECULAR_FORMULA>
C9H7F7N2O3

>  <AVERAGE_MASS>
324.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.034489234

>  <MOL_FILE>
MOL_FILE

$$$$
5-[1,1,2-Trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -0.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    0.7201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.9512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -1.3473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -2.6132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -2.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.6272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -3.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -2.7061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -4.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -4.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -4.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -3.4378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -6.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -5.5052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -6.9686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223   -7.6538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -7.6538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526   -9.1172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -9.1172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186   -9.7908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -9.7908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -9.7908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489  -11.2542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1846   -8.9314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063  -11.2542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -8.9314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
5-[1,1,2-Trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid

>  <INPUT>
DTXSID20896543

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896543

>  <PREFERRED_NAME>
5-[1,1,2-Trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid

>  <CASRN>
1268707-97-6

>  <INCHIKEY>
SPYFBCUYAPDEFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-[1,1,2-Trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid

>  <SMILES>
OC(=O)C1=CC(=CC(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)=C1)C(O)=O

>  <INCHI_STRING>
InChI=1/C13H6F10O6/c14-9(29-13(22,23)11(17,18)12(19,20)21)10(15,16)28-6-2-4(7(24)25)1-5(3-6)8(26)27/h1-3,9H,(H,24,25)(H,26,27)

>  <MOLECULAR_FORMULA>
C13H6F10O6

>  <AVERAGE_MASS>
448.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
448.000469543

>  <MOL_FILE>
MOL_FILE

$$$$
5-[1,2,2,2-Tetrafluoro-1-(heptafluoropropoxy)ethyl]uridine
Actelion Java MolfileCreator 1.0

 34 35  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    2.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    4.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    3.5133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    5.0802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    0.5876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    5.1536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.1536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    6.6471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    4.3702   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555    2.0933   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -0.1102   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    6.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    6.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    8.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    0.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436   -1.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    9.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    8.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    8.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878   -0.0245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.3136   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -2.3136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -3.6602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -1.7628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -3.6602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -4.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431   -4.7864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -4.5538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 17  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  1  0  0  0
 32 34  1  0  0  0  0
 17 21  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
5-[1,2,2,2-Tetrafluoro-1-(heptafluoropropoxy)ethyl]uridine

>  <INPUT>
DTXSID90896752

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896752

>  <PREFERRED_NAME>
5-[1,2,2,2-Tetrafluoro-1-(heptafluoropropoxy)ethyl]uridine

>  <CASRN>
144862-40-8

>  <INCHIKEY>
ULJNEXUPBGJFCH-VLCYITPWSA-N

>  <IUPAC_NAME>
5-[1,2,2,2-Tetrafluoro-1-(heptafluoropropoxy)ethyl]uridine

>  <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F11N2O7/c15-10(12(18,19)20,34-14(24,25)11(16,17)13(21,22)23)3-1-27(9(32)26-7(3)31)8-6(30)5(29)4(2-28)33-8/h1,4-6,8,28-30H,2H2,(H,26,31,32)/t4-,5-,6-,8-,10?/m1/s1

>  <MOLECULAR_FORMULA>
C14H11F11N2O7

>  <AVERAGE_MASS>
528.231

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
528.039060495

>  <MOL_FILE>
MOL_FILE

$$$$
5-[2-(Ethenyloxy)ethoxy]-1,1,1,2,2,3,3,4,4-nonafluoropentane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.6542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.6964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.3084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.5323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -0.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -2.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -1.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -3.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -3.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -2.5112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -3.1760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8046   -2.3952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1552   -3.0599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5057   -2.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8563   -2.9438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
5-[2-(Ethenyloxy)ethoxy]-1,1,1,2,2,3,3,4,4-nonafluoropentane

>  <INPUT>
DTXSID70850039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70850039

>  <PREFERRED_NAME>
5-[2-(Ethenyloxy)ethoxy]-1,1,1,2,2,3,3,4,4-nonafluoropentane

>  <CASRN>
572911-07-0

>  <INCHIKEY>
WHWUDHFQFAKLSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-[2-(Ethenyloxy)ethoxy]-1,1,1,2,2,3,3,4,4-nonafluoropentane

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

>  <INCHI_STRING>
InChI=1S/C9H9F9O2/c1-2-19-3-4-20-5-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-5H2

>  <MOLECULAR_FORMULA>
C9H9F9O2

>  <AVERAGE_MASS>
320.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
5-tert-Butyl-7-(heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -1.3613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.3613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.8710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -2.7968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -2.7968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -4.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -4.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -4.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -5.7421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -6.4474   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -6.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -5.8906   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -7.8829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -7.8829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -7.0291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -8.5883   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -8.2913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -8.5883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -6.9548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -9.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -9.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -7.2147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -8.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -5.5812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933   -8.1057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933   -5.5069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -6.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
5-tert-Butyl-7-(heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

>  <INPUT>
DTXSID60896269

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896269

>  <PREFERRED_NAME>
5-tert-Butyl-7-(heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

>  <CASRN>
346637-99-8

>  <INCHIKEY>
RNWIQELODLHLDL-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-tert-Butyl-7-(heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

>  <SMILES>
CC(C)(C)C1=NC2=CC(=NN2C(=C1)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C19H16F7N3/c1-16(2,3)13-10-14(17(20,21)18(22,23)19(24,25)26)29-15(27-13)9-12(28-29)11-7-5-4-6-8-11/h4-10H,1-3H3

>  <MOLECULAR_FORMULA>
C19H16F7N3

>  <AVERAGE_MASS>
419.347

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.123244668

>  <MOL_FILE>
MOL_FILE

$$$$
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.4588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.1192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -1.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -2.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -3.6972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -3.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -4.9800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -4.9925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -5.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -5.7345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -3.7978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.2827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -6.4513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -4.7913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -5.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -7.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -7.1933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -0.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -2.8798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.8048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -2.0624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.3647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -4.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -3.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -6.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -5.0931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -6.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -3.4332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -8.1616   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -7.9981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -7.8095   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  2  0  0  0  0
 20 35  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <Molecule Name>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine

>  <INPUT>
DTXSID30896418

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896418

>  <PREFERRED_NAME>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine

>  <CASRN>
138781-42-7

>  <INCHIKEY>
PVSQZURXSZUUNT-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine

>  <SMILES>
NC1=CC(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=CC(N)=C1

>  <INCHI_STRING>
InChI=1S/C15H7F17N2O/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)35-6-2-4(33)1-5(34)3-6/h1-3H,33-34H2

>  <MOLECULAR_FORMULA>
C15H7F17N2O

>  <AVERAGE_MASS>
554.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.028691624

>  <MOL_FILE>
MOL_FILE

$$$$
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid
Actelion Java MolfileCreator 1.0

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.4618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -1.5122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -2.9235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -3.7048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -3.5410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -4.9902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.6211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -5.0028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -5.7462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -5.9353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -3.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.4366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -1.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -6.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -4.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -5.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -7.2080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -7.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -2.1170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.7813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -2.8857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.3654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -4.5995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -6.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -3.1882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -5.1036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -3.4402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -6.5149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -7.8255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -7.9893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -8.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -9.2872   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -6.9056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -9.6401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -7.4096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  2  0  0  0  0
 20 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <Molecule Name>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

>  <INPUT>
DTXSID50896435

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896435

>  <PREFERRED_NAME>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

>  <CASRN>
97220-62-7

>  <INCHIKEY>
LDLRRXSIVVBDSG-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

>  <SMILES>
OC(=O)C1=CC(=CC(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1)C(O)=O

>  <INCHI_STRING>
InChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38)

>  <MOLECULAR_FORMULA>
C17H5F17O5

>  <AVERAGE_MASS>
612.195

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
611.986552032

>  <MOL_FILE>
MOL_FILE

$$$$
5:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.4549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    1.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.4044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    3.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    3.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    4.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.9495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    2.7509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    5.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    4.1372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
5:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID00382070

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00382070

>  <PREFERRED_NAME>
5:1 Fluorotelomer alcohol

>  <CASRN>
423-46-1

>  <INCHIKEY>
QZFZPVVDBGXQTB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F11O/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h18H,1H2

>  <MOLECULAR_FORMULA>
C6H3F11O

>  <AVERAGE_MASS>
300.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
5:2 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    1.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    2.9903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.7920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    3.2070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    4.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.0087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.7519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    5.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    4.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    4.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    4.9405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
5:2 Fluorotelomer alcohol

>  <INPUT>
DTXSID90471144

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90471144

>  <PREFERRED_NAME>
5:2 Fluorotelomer alcohol

>  <CASRN>
185689-57-0

>  <INCHIKEY>
NPOAVCPGPRUNOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F11O/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h19H,1-2H2

>  <MOLECULAR_FORMULA>
C7H5F11O

>  <AVERAGE_MASS>
314.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
314.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
5:2 Fluorotelomer carboxylic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -1.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.8893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -2.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.8146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -4.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.2592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -4.2592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -5.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -5.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -5.7039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -7.2233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -7.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -7.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -8.6679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -9.3903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055  -10.8349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -8.5808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
5:2 Fluorotelomer carboxylic acid

>  <INPUT>
DTXSID40892567

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40892567

>  <PREFERRED_NAME>
5:2 Fluorotelomer carboxylic acid

>  <CASRN>
889944-77-8

>  <INCHIKEY>
KDHKNZMUAYFSHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptanoic acid

>  <SMILES>
OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O2/c8-3(9,1-2(19)20)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C7H3F11O2

>  <AVERAGE_MASS>
328.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
5H,5H-Perfluoro-4,6-nonanedione
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.8123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.4249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.6246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    2.4369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    3.8240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    1.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    3.2492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.8487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    2.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.3366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    4.9362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    2.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851    3.9990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480    1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974    1.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    3.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    0.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346    1.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3718    0.4624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594    2.5618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223   -0.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
5H,5H-Perfluoro-4,6-nonanedione

>  <INPUT>
DTXSID70347030

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70347030

>  <PREFERRED_NAME>
5H,5H-Perfluoro-4,6-nonanedione

>  <CASRN>
113116-18-0

>  <INCHIKEY>
NICYPDXBQUERJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,7,7,8,8,9,9,9-Tetradecafluorononane-4,6-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2

>  <MOLECULAR_FORMULA>
C9H2F14O2

>  <AVERAGE_MASS>
408.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.983123586

>  <MOL_FILE>
MOL_FILE

$$$$
5H-Octafluoropentanoic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.4205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.9417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.1625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.1378   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -3.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.6590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -3.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -3.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -2.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -4.8109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
5H-Octafluoropentanoic acid

>  <INPUT>
DTXSID50191038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50191038

>  <PREFERRED_NAME>
5H-Octafluoropentanoic acid

>  <CASRN>
376-72-7

>  <INCHIKEY>
VGFKXVSMDOKOJZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15)

>  <MOLECULAR_FORMULA>
C5H2F8O2

>  <AVERAGE_MASS>
246.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
245.992704608

>  <MOL_FILE>
MOL_FILE

$$$$
5H-Perfluoropentanal
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -2.4619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.9521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -1.1439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    0.9698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -1.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -0.8331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.2061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    0.4974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    2.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
5H-Perfluoropentanal

>  <INPUT>
DTXSID20337466

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20337466

>  <PREFERRED_NAME>
5H-Perfluoropentanal

>  <CASRN>
2648-47-7

>  <INCHIKEY>
BQFRALWVZATVGY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentanal

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

>  <INCHI_STRING>
InChI=1S/C5H2F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h1-2H

>  <MOLECULAR_FORMULA>
C5H2F8O

>  <AVERAGE_MASS>
230.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
229.997789988

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,4,5-octanetrione 4-(4-nitrophenyl)hydrazone
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.0899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.2458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    0.4495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    2.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.8862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    0.5266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    2.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.8220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830    0.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5646    1.2072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -1.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4636   -1.3871   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -2.7613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6965   -0.4624   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6802   -3.4805   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473   -3.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1992   -0.6550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -4.0456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -4.5208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -2.3888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4449    0.1670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9697   -1.8494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9476   -0.0514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3311   -2.2604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5897   -1.3100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8355   -2.1191   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7328   -3.5062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2996   -1.5540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  28   1  30  -1
M  END
>  <Molecule Name>
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,4,5-octanetrione 4-(4-nitrophenyl)hydrazone

>  <INPUT>
DTXSID50897205

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897205

>  <PREFERRED_NAME>
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,4,5-octanetrione 4-(4-nitrophenyl)hydrazone

>  <CASRN>
80284-51-1

>  <INCHIKEY>
YLJIJZLVEIFJJS-MRUKODCESA-N

>  <IUPAC_NAME>
(4Z)-6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-4-[2-(4-nitrophenyl)hydrazinylidene]octane-3,5-dione

>  <SMILES>
CC(C)(C)C(=O)C(=N\NC1=CC=C(C=C1)[N+]([O-])=O)\C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14F7N3O4/c1-13(2,3)11(27)10(12(28)14(17,18)15(19,20)16(21,22)23)25-24-8-4-6-9(7-5-8)26(29)30/h4-7,24H,1-3H3/b25-10-

>  <MOLECULAR_FORMULA>
C16H14F7N3O4

>  <AVERAGE_MASS>
445.294

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.087253084

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,8-Heptafluoro-2-methylocta-3,5-dione
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -0.4249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.6245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    3.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    0.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    3.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    3.2490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    4.8486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    2.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    3.3490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    4.9485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599    2.6242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    3.4365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    1.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,8-Heptafluoro-2-methylocta-3,5-dione

>  <INPUT>
DTXSID60193068

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60193068

>  <PREFERRED_NAME>
6,6,7,7,8,8,8-Heptafluoro-2-methylocta-3,5-dione

>  <CASRN>
40002-62-8

>  <INCHIKEY>
SRYIDYXKUUXFNI-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,8-Heptafluoro-2-methyloctane-3,5-dione

>  <SMILES>
CC(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F7O2/c1-4(2)5(17)3-6(18)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H9F7O2

>  <AVERAGE_MASS>
282.158

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
282.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,8-Heptafluoro-5,5-bis(trifluoromethyl)-1,3-octadiene
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.4098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    1.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    2.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    0.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.3503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    3.6881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    1.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    3.1337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.9405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    4.4715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892    3.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775    2.0128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    5.8094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    5.2549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    4.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0270    4.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    5.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726    2.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609    0.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0037    0.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  3  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,8-Heptafluoro-5,5-bis(trifluoromethyl)-1,3-octadiene

>  <INPUT>
DTXSID40895477

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895477

>  <PREFERRED_NAME>
6,6,7,7,8,8,8-Heptafluoro-5,5-bis(trifluoromethyl)-1,3-octadiene

>  <CASRN>
1429188-77-1

>  <INCHIKEY>
PUTFFSRJABOVAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,8-Heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C10H5F13/c1-2-3-4-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H,1H2

>  <MOLECULAR_FORMULA>
C10H5F13

>  <AVERAGE_MASS>
372.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.01836628

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-4-iodoundecan-1-ol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -1.4206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -2.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -1.2628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -1.2628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.1015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -2.4917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.9358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -1.6574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.4059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -1.1275   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    1.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.8230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.2515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    2.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197    0.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059    2.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    3.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    2.9201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7638    3.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1775    1.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6893    4.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-4-iodoundecan-1-ol

>  <INPUT>
DTXSID40446665

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40446665

>  <PREFERRED_NAME>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-4-iodoundecan-1-ol

>  <CASRN>
132665-00-0

>  <INCHIKEY>
FPLJNGUIASXYLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-4-iodoundecan-1-ol

>  <SMILES>
OCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F13IO/c12-6(13,4-5(25)2-1-3-26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,26H,1-4H2

>  <MOLECULAR_FORMULA>
C11H10F13IO

>  <AVERAGE_MASS>
532.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
531.95688

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecan-1-ol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -3.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -1.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -3.8543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -4.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321   -3.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156   -2.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -5.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -4.5955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8428   -3.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -4.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5535   -3.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9088   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2642   -3.5578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecan-1-ol

>  <INPUT>
DTXSID40447874

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40447874

>  <PREFERRED_NAME>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecan-1-ol

>  <CASRN>
134052-02-1

>  <INCHIKEY>
SMQWZVBJTNTJHH-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundecan-1-ol

>  <SMILES>
OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F13O/c12-6(13,4-2-1-3-5-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-5H2

>  <MOLECULAR_FORMULA>
C11H11F13O

>  <AVERAGE_MASS>
406.187

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.060231093

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnon-4-yn-3-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -1.3199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    1.6078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.6798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    0.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -1.1759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.7518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    0.2880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -1.1039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    1.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    0.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2151    0.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7509    0.5040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229    2.0398   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2868    0.5759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229   -0.8879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0667    1.9078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnon-4-yn-3-ol

>  <INPUT>
DTXSID80895512

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895512

>  <PREFERRED_NAME>
6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnon-4-yn-3-ol

>  <CASRN>
82721-69-5

>  <INCHIKEY>
DJEKHYMIDUQGNM-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnon-4-yn-3-ol

>  <SMILES>
CCC(C)(O)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H9F9O/c1-3-6(2,20)4-5-7(11,12)8(13,14)9(15,16)10(17,18)19/h20H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F9O

>  <AVERAGE_MASS>
316.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.050968377

>  <MOL_FILE>
MOL_FILE

$$$$
6,6,7,7,8,8,9,9,9-Nonafluorononan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    0.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    3.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    4.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    4.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905    3.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    4.1660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    3.4899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857    4.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.6098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
6,6,7,7,8,8,9,9,9-Nonafluorononan-1-ol

>  <INPUT>
DTXSID30895204

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895204

>  <PREFERRED_NAME>
6,6,7,7,8,8,9,9,9-Nonafluorononan-1-ol

>  <CASRN>
219557-62-7

>  <INCHIKEY>
SQRIVGLRVOASKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
6,6,7,7,8,8,9,9,9-Nonafluorononan-1-ol

>  <SMILES>
OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F9O/c10-6(11,4-2-1-3-5-19)7(12,13)8(14,15)9(16,17)18/h19H,1-5H2

>  <MOLECULAR_FORMULA>
C9H11F9O

>  <AVERAGE_MASS>
306.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.066618441

>  <MOL_FILE>
MOL_FILE

$$$$
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.1575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.0820   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.3150   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.4026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -2.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -0.3145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -1.7740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    0.5033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    1.3211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -0.7423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    1.8998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -1.9879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    0.0755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.4721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    3.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    2.7176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    1.1701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one

>  <INPUT>
DTXSID90896393

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896393

>  <PREFERRED_NAME>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one

>  <CASRN>
1433216-60-4

>  <INCHIKEY>
HXHVTGAPDFOURG-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C2NC(=O)SC2=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F7NOS/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H4F7NOS

>  <AVERAGE_MASS>
319.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.990182068

>  <MOL_FILE>
MOL_FILE

$$$$
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzoxazol-2(3H)-one
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    1.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    2.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.6393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.4621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.9904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    4.0170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    2.7745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    0.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    5.3559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    4.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    2.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.0965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    2.6297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575    0.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9736    1.5199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    0.2895   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176    1.5923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzoxazol-2(3H)-one

>  <INPUT>
DTXSID50896394

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896394

>  <PREFERRED_NAME>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzoxazol-2(3H)-one

>  <CASRN>
1248393-88-5

>  <INCHIKEY>
PWZKIFNXOSTNPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzoxazol-2(3H)-one

>  <SMILES>
FC(F)(F)C(F)(C1=CC=C2NC(=O)OC2=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F7NO2/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H4F7NO2

>  <AVERAGE_MASS>
303.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
6-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -2.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -4.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -5.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -7.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -9.4241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123  -10.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625  -10.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121  -10.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873  -12.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
6-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

>  <INPUT>
DTXSID10895565

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895565

>  <PREFERRED_NAME>
6-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

>  <CASRN>
197963-86-3

>  <INCHIKEY>
TVUYDMUUUVSPGO-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

>  <SMILES>
CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13O/c1-3(9,10)22-2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F13O

>  <AVERAGE_MASS>
364.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
364.0132809

>  <MOL_FILE>
MOL_FILE

$$$$
6-(1-Methylethylidene)-5-(triphenylphosphoranylidene)-(perfluoro)-nonan-4-one
Actelion Java MolfileCreator 1.0

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.3796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    3.0370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    1.9456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    3.6776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    4.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.3489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.1661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -2.0642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -3.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    5.2198   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    3.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    5.8604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -0.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.6301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    4.4843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    1.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    2.4675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    6.9518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    6.5247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    3.1319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    6.0027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    4.6029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010    3.8911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    1.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0467    1.8744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    3.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    6.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    4.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535    0.7355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9246    3.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703    1.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    6.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    3.4166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    4.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  2  0  0  0  0
 16 25  2  0  0  0  0
 18 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <Molecule Name>
6-(1-Methylethylidene)-5-(triphenylphosphoranylidene)-(perfluoro)-nonan-4-one

>  <INPUT>
DTXSID20897459

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897459

>  <PREFERRED_NAME>
6-(1-Methylethylidene)-5-(triphenylphosphoranylidene)-(perfluoro)-nonan-4-one

>  <CASRN>
139225-92-6

>  <INCHIKEY>
ILHSDNSKBVJICM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,7,7,8,8,9,9,9-Tetradecafluoro-6-(propan-2-ylidene)-5-(triphenyl-lambda~5~-phosphanylidene)nonan-4-one

>  <SMILES>
CC(C)=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H21F14OP/c1-18(2)22(25(31,32)27(35,36)29(39,40)41)23(24(45)26(33,34)28(37,38)30(42,43)44)46(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3

>  <MOLECULAR_FORMULA>
C30H21F14OP

>  <AVERAGE_MASS>
694.448

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
694.110646576

>  <MOL_FILE>
MOL_FILE

$$$$
6-(2,2,3,3,4,4,4-Heptafluorobutoxy)hexan-1-ol
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    2.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    1.6189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.0190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    3.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    1.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    3.2378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444    2.5487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132    3.3581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821    2.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510    3.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199    2.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    3.5988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576    2.9097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2265    3.7191   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
6-(2,2,3,3,4,4,4-Heptafluorobutoxy)hexan-1-ol

>  <INPUT>
DTXSID60895313

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895313

>  <PREFERRED_NAME>
6-(2,2,3,3,4,4,4-Heptafluorobutoxy)hexan-1-ol

>  <CASRN>
1207481-10-4

>  <INCHIKEY>
YRKDAFCAUCOZTJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(2,2,3,3,4,4,4-Heptafluorobutoxy)hexan-1-ol

>  <SMILES>
OCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H15F7O2/c11-8(12,9(13,14)10(15,16)17)7-19-6-4-2-1-3-5-18/h18H,1-7H2

>  <MOLECULAR_FORMULA>
C10H15F7O2

>  <AVERAGE_MASS>
300.217

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
300.096026864

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -2.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -2.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -4.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -4.2664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -5.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -5.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -7.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -7.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -8.6825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -9.4061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087  -10.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934  -11.5643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Molecule Name>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

>  <INPUT>
DTXSID00895539

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895539

>  <PREFERRED_NAME>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

>  <CASRN>
595-00-6

>  <INCHIKEY>
BSHXXSFAHRWMFQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C8H5F11O/c1-2-20-3-4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C8H5F11O

>  <AVERAGE_MASS>
326.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4-nonafluorohexane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    2.1978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.4570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    3.8080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.1533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    3.2205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    4.6131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    4.0256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    3.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    4.1562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967    3.4816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3588    4.2867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <INPUT>
DTXSID00895438

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895438

>  <PREFERRED_NAME>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4-nonafluorohexane

>  <CASRN>
63391-84-4

>  <INCHIKEY>
LAFIDLOOPJPAPN-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Ethenyloxy)-1,1,1,2,2,3,3,4,4-nonafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C8H7F9O/c1-2-18-4-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C8H7F9O

>  <AVERAGE_MASS>
290.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.7809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.3186   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    0.0961   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    3.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.8770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    4.6371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    2.4026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.1922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    1.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -0.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674   -0.5046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482    0.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826   -1.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008   -1.1893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -1.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817    0.1442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161   -2.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Molecule Name>
6-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <INPUT>
DTXSID20829831

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20829831

>  <PREFERRED_NAME>
6-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <CASRN>
88191-88-2

>  <INCHIKEY>
YNFDBEHTSFFTEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC(=O)NC(=S)N1

>  <INCHI_STRING>
InChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-3(17)16-4(18)15-2/h1H,(H2,15,16,17,18)

>  <MOLECULAR_FORMULA>
C7H3F7N2OS

>  <AVERAGE_MASS>
296.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.98543104

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Heptafluoropropyl)pyridin-3-amine
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    1.6088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.6088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    3.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    3.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    4.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    4.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    4.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    6.1469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    6.9273   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    6.9273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    8.4640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    8.4640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    9.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   10.7811   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
6-(Heptafluoropropyl)pyridin-3-amine

>  <INPUT>
DTXSID00895716

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895716

>  <PREFERRED_NAME>
6-(Heptafluoropropyl)pyridin-3-amine

>  <CASRN>
317810-57-4

>  <INCHIKEY>
BYLZHFMTBONWJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Heptafluoropropyl)pyridin-3-amine

>  <SMILES>
NC1=CN=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F7N2/c9-6(10,7(11,12)8(13,14)15)5-2-1-4(16)3-17-5/h1-3H,16H2

>  <MOLECULAR_FORMULA>
C8H5F7N2

>  <AVERAGE_MASS>
262.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.03409531

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Heptafluoropropyl)pyridine-3-carboxylic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -4.3071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -6.5614   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -6.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -8.0222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -8.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -10.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423  -10.9188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
6-(Heptafluoropropyl)pyridine-3-carboxylic acid

>  <INPUT>
DTXSID80895951

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895951

>  <PREFERRED_NAME>
6-(Heptafluoropropyl)pyridine-3-carboxylic acid

>  <CASRN>
1105981-44-9

>  <INCHIKEY>
IONYEBZQOMLVPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Heptafluoropropyl)pyridine-3-carboxylic acid

>  <SMILES>
OC(=O)C1=CC=C(N=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)5-2-1-4(3-17-5)6(18)19/h1-3H,(H,18,19)

>  <MOLECULAR_FORMULA>
C9H4F7NO2

>  <AVERAGE_MASS>
291.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.013025514

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -1.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -2.9281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -2.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -4.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -4.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -5.8563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -5.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -5.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -7.3204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -8.0524   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -8.0524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -9.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -9.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058  -10.2485   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447  -10.2485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563  -10.2485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -9.4281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689  -11.7126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437  -10.1602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184  -12.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679  -11.6242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one

>  <INPUT>
DTXSID30896190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896190

>  <PREFERRED_NAME>
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one

>  <CASRN>
180748-44-1

>  <INCHIKEY>
KCZXOUCOUNFADI-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=O)NC(=N1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H7F9N2O/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-6-9(26)25-10(24-8)7-4-2-1-3-5-7/h1-6H,(H,24,25,26)

>  <MOLECULAR_FORMULA>
C14H7F9N2O

>  <AVERAGE_MASS>
390.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
390.04146632

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Nonafluorobutyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0980   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.3645   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.1960   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    2.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    4.7168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    4.7903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    4.7903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    6.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    6.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    6.3585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    7.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    7.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    7.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    9.4213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   10.9895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    9.4949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    9.4949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Molecule Name>
6-(Nonafluorobutyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <INPUT>
DTXSID80896140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896140

>  <PREFERRED_NAME>
6-(Nonafluorobutyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <CASRN>
1426894-99-6

>  <INCHIKEY>
HTNMUFBXPAVNBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-(Nonafluorobutyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=O)NC(=S)N1

>  <INCHI_STRING>
InChI=1S/C8H3F9N2OS/c9-5(10,2-1-3(20)19-4(21)18-2)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)

>  <MOLECULAR_FORMULA>
C8H3F9N2OS

>  <AVERAGE_MASS>
346.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.982237366

>  <MOL_FILE>
MOL_FILE

$$$$
6-(Perfluorohexyl)hexanol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.6557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.6980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -1.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.5383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.9672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -3.1940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -2.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -1.2797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.8603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -3.2998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -1.9460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -4.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225   -3.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9051   -2.6017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668   -5.1823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4762   -4.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8300   -3.8391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1837   -4.5054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5375   -3.7228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8912   -4.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2450   -3.6065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5987   -4.2622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
6-(Perfluorohexyl)hexanol

>  <INPUT>
DTXSID50379859

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379859

>  <PREFERRED_NAME>
6-(Perfluorohexyl)hexanol

>  <CASRN>
161981-35-7

>  <INCHIKEY>
PYOIUKBYPXQLLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,12-Tridecafluorododecan-1-ol

>  <SMILES>
OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2

>  <MOLECULAR_FORMULA>
C12H13F13O

>  <AVERAGE_MASS>
420.214

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.075881158

>  <MOL_FILE>
MOL_FILE

$$$$
6-Amino-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-5-octen-4-one
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.1976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.4245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    1.6232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    3.0093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.3871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    2.4349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    3.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    1.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    3.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    4.8323   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.5223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    3.3214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    4.9197   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532    2.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893    1.8980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    3.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415    1.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
6-Amino-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-5-octen-4-one

>  <INPUT>
DTXSID20774317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20774317

>  <PREFERRED_NAME>
6-Amino-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-5-octen-4-one

>  <CASRN>
188838-46-2

>  <INCHIKEY>
TXUFJTGLMQILHR-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Amino-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one

>  <SMILES>
CC(C)(C)C(N)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F7NO/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H,18H2,1-3H3

>  <MOLECULAR_FORMULA>
C10H12F7NO

>  <AVERAGE_MASS>
295.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    2.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    3.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    2.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    4.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.5169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.2975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    5.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.9368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    6.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    5.3125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    4.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    6.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    6.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    6.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    4.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    7.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane

>  <INPUT>
DTXSID40371286

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40371286

>  <PREFERRED_NAME>
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane

>  <CASRN>
128454-91-1

>  <INCHIKEY>
UVKBMPCVVMQGLN-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C8H4BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4BrF13

>  <AVERAGE_MASS>
427.003

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.928879

>  <MOL_FILE>
MOL_FILE

$$$$
6-Bromo-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-5-amine
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    0.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -2.1718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    1.6948   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.6277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -2.8874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.0839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    0.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -4.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -2.8372   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271   -0.4896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -4.2683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -5.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -4.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -2.0086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -7.2561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -6.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -5.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -4.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -5.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -3.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  7  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Molecule Name>
6-Bromo-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-5-amine

>  <INPUT>
DTXSID30846776

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30846776

>  <PREFERRED_NAME>
6-Bromo-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-5-amine

>  <CASRN>
917923-88-7

>  <INCHIKEY>
HKAMSGFEDWXJSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Bromo-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-5-amine

>  <SMILES>
NC1=C(Br)C=C(C2=C1C=CC=N2)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6BrF7N2/c13-7-4-6(9-5(8(7)21)2-1-3-22-9)10(14,11(15,16)17)12(18,19)20/h1-4H,21H2

>  <MOLECULAR_FORMULA>
C12H6BrF7N2

>  <AVERAGE_MASS>
391.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.960258

>  <MOL_FILE>
MOL_FILE

$$$$
6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.2151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.3624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7978   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    2.3689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.9271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    0.6505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    3.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -2.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -0.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    4.7379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    2.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    4.7379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -3.3509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -0.7733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -2.8476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    5.5357   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    5.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    3.2527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122   -3.5473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -4.0628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.4852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    4.8238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021    2.5408   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    3.3386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 21  2  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Molecule Name>
6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID60896224

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896224

>  <PREFERRED_NAME>
6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate

>  <CASRN>
1161941-02-1

>  <INCHIKEY>
QONUGHHHTUJULH-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate

>  <SMILES>
COC1=CC2=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C2C=C1

>  <INCHI_STRING>
InChI=1S/C14H8F9NO4S/c1-27-7-2-3-9-8(6-7)10(4-5-24-9)28-29(25,26)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-6H,1H3

>  <MOLECULAR_FORMULA>
C14H8F9NO4S

>  <AVERAGE_MASS>
457.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.003032383

>  <MOL_FILE>
MOL_FILE

$$$$
6-Methyl-2-(undecafluoropentyl)-1,3-benzoxazole
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.3270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    0.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.6889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    0.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -1.1823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.7613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767    0.2895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -1.1099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491    1.8337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    0.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933   -1.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933    1.9061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651    0.4343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1699    1.6769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1699   -0.6635   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6296    1.2788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6296   -0.1206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687    2.0629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687   -0.8083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3078    1.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3078   -0.0241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6469    2.1474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
6-Methyl-2-(undecafluoropentyl)-1,3-benzoxazole

>  <INPUT>
DTXSID20758652

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20758652

>  <PREFERRED_NAME>
6-Methyl-2-(undecafluoropentyl)-1,3-benzoxazole

>  <CASRN>
93416-26-3

>  <INCHIKEY>
HXWIYJXMXCMXIC-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-Methyl-2-(undecafluoropentyl)-1,3-benzoxazole

>  <SMILES>
CC1=CC2=C(C=C1)N=C(O2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H6F11NO/c1-5-2-3-6-7(4-5)26-8(25-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-4H,1H3

>  <MOLECULAR_FORMULA>
C13H6F11NO

>  <AVERAGE_MASS>
401.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.02737361

>  <MOL_FILE>
MOL_FILE

$$$$
6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -2.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -4.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -4.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -5.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -5.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -5.7548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -7.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -7.2123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -7.2123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -8.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -8.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -8.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277  -10.2028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162  -10.9315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408  -12.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847  -13.1179   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539  -13.1179   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -14.5754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293  -14.5754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146  -15.3042   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533  -15.3042   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240  -15.3042   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine

>  <INPUT>
DTXSID20896129

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896129

>  <PREFERRED_NAME>
6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine

>  <CASRN>
57338-65-5

>  <INCHIKEY>
YPGCCGOAPJDVQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine

>  <SMILES>
NC1=NC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(N)=N1

>  <INCHI_STRING>
InChI=1S/C10H6F13N5O/c11-5(12,1-29-4-27-2(24)26-3(25)28-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H2,(H4,24,25,26,27,28)

>  <MOLECULAR_FORMULA>
C10H6F13N5O

>  <AVERAGE_MASS>
459.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
459.036475952

>  <MOL_FILE>
MOL_FILE

$$$$
6-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine
Actelion Java MolfileCreator 1.0

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.7827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.1280   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -2.1280   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    0.0734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    2.3482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -3.5467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -3.5467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    0.8561   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    3.1431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -4.2560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -4.2560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -4.2560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    2.4215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    0.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    2.9719   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    1.7244   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.8928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -1.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070   -0.3424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653   -2.2381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -2.6417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574   -1.6877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157   -3.5834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7660   -4.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -3.9870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7077   -3.0330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
6-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine

>  <INPUT>
DTXSID00896283

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896283

>  <PREFERRED_NAME>
6-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine

>  <CASRN>
351346-36-6

>  <INCHIKEY>
FVSATDQRASQLEK-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine

>  <SMILES>
CC1=CC(C)=NC(SC2=NN3C(C=C2)=NN=C3C(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C14H9F7N6S/c1-6-5-7(2)23-11(22-6)28-9-4-3-8-24-25-10(27(8)26-9)12(15,16)13(17,18)14(19,20)21/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C14H9F7N6S

>  <AVERAGE_MASS>
426.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.049762629

>  <MOL_FILE>
MOL_FILE

$$$$
6-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide
Actelion Java MolfileCreator 1.0

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -1.3454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -2.6907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -1.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.8379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.6373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.0802   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -2.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.3304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -3.4342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -1.2628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -4.8032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -2.3721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.6050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.8969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.6907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -5.7355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448   -5.1690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529   -2.7261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0778   -4.0951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -4.4610   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6977   -3.3870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4145   -1.8764   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1729   -3.7529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2940   -2.6789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7810   -3.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9139   -1.9708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4009   -2.3367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5339   -1.2628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0209   -1.6286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1538   -0.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4457   -2.9976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6408   -0.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8706    0.9559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9327   -3.3634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0656   -2.2895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5873    2.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5016    0.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3812    1.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5526   -2.6553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7203    3.5286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0396   -3.0212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0601   -1.1683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1868   -4.0007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4645   -4.3902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 44 47  1  0  0  0  0
 21 22  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
6-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide

>  <INPUT>
DTXSID40897577

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897577

>  <PREFERRED_NAME>
6-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-[3-hydroxy-4-[(octafluoro-1-oxopentyl)amino]phenyl]-hexanamide

>  <CASRN>
97331-50-5

>  <INCHIKEY>
LKKFNVRPVRAJCV-UHFFFAOYSA-N

>  <IUPAC_NAME>
6-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{3-hydroxy-4-[(2,2,3,3,4,5,5,5-octafluoropentanoyl)amino]phenyl}hexanamide

>  <SMILES>
CCC(C)(C)C1=CC(=C(OCCCCCC(=O)NC2=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F)C=C2)C=C1)C(C)(C)CC

>  <INCHI_STRING>
InChI=1/C33H42F8N2O4/c1-7-29(3,4)20-13-16-25(22(18-20)30(5,6)8-2)47-17-11-9-10-12-26(45)42-21-14-15-23(24(44)19-21)43-28(46)32(37,38)31(35,36)27(34)33(39,40)41/h13-16,18-19,27,44H,7-12,17H2,1-6H3,(H,42,45)(H,43,46)

>  <MOLECULAR_FORMULA>
C33H42F8N2O4

>  <AVERAGE_MASS>
682.696

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.301683144

>  <MOL_FILE>
MOL_FILE

$$$$
6:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.5518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -1.9883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -2.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307   -1.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -3.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5917   -1.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -4.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.9766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9527   -2.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960   -5.2100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5268   -4.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8878   -3.8596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
6:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID00190950

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00190950

>  <PREFERRED_NAME>
6:1 Fluorotelomer alcohol

>  <CASRN>
375-82-6

>  <INCHIKEY>
STLNAVFVCIRZLL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2

>  <MOLECULAR_FORMULA>
C7H3F13O

>  <AVERAGE_MASS>
350.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.997630836

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer phosphate monoester
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.7756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.1998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.3452   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.6908   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -1.1271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -2.3269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -2.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -3.6600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -0.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -2.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -3.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -0.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7563   -2.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8290   -3.5146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8290   -0.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -2.0360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3802   -3.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3802   -0.4848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8588   -1.9633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9315   -3.3691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9315   -0.4121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4100   -1.8906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9613   -1.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4827   -3.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4827   -0.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
6:2 Fluorotelomer phosphate monoester

>  <INPUT>
DTXSID90558000

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90558000

>  <PREFERRED_NAME>
6:2 Fluorotelomer phosphate monoester

>  <CASRN>
57678-01-0

>  <INCHIKEY>
FZTRDYSPWWJCOF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)

>  <MOLECULAR_FORMULA>
C8H6F13O4P

>  <AVERAGE_MASS>
444.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.97961179

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer sulfonamide betaine
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    0.0737   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    1.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -1.1431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -1.0694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    2.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -2.4952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -0.9956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178    2.9500   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -2.4214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.5777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -0.9219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911    3.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3916    1.5241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3916    4.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -0.8481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    4.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -2.2739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559    0.7252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -0.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2634    4.4618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9895    5.7524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817   -2.2002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817    0.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813   -0.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -0.6269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -2.1264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075    0.8727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  2  14   1  29  -1
M  END
>  <Molecule Name>
6:2 Fluorotelomer sulfonamide betaine

>  <INPUT>
DTXSID4041284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4041284

>  <PREFERRED_NAME>
6:2 Fluorotelomer sulfonamide betaine

>  <CASRN>
34455-29-3

>  <INCHIKEY>
OKOCIUJVPQKDLL-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dimethyl{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]propyl}azaniumyl)acetate

>  <SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C15H19F13N2O4S

>  <AVERAGE_MASS>
570.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
5

>  <MONOISOTOPIC_MASS>
570.085794393

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer sulfonic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5520   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -1.3944   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    1.4914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    3.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    0.0970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    1.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    3.1041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    0.1698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720    1.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    3.1647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326    0.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5241    1.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5968    0.2910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6089    3.2374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0761    1.7703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1488    0.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610    3.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6281    1.8430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7130    3.3829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7009    0.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1801    1.9158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
6:2 Fluorotelomer sulfonic acid

>  <INPUT>
DTXSID6067331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6067331

>  <PREFERRED_NAME>
6:2 Fluorotelomer sulfonic acid

>  <CASRN>
27619-97-2

>  <INCHIKEY>
VIONGDJUYAYOPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)

>  <MOLECULAR_FORMULA>
C8H5F13O3S

>  <AVERAGE_MASS>
428.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.975181314

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.7924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.3771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    3.1819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    3.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -3.5781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    4.7667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -3.5038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -3.5038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -5.0143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    6.3514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    4.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    4.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -4.9400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.9400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -6.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -6.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -6.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -7.8867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -7.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -7.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -9.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -9.2486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -9.2486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943  -10.7591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686  -12.1952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581  -10.6848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790  -10.6848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <Molecule Name>
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium

>  <INPUT>
DTXSID90892532

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90892532

>  <PREFERRED_NAME>
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium

>  <CASRN>
88992-46-5

>  <INCHIKEY>
CNMMRRVECJZEIU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Hydroxy-N,N,N-trimethyl-3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propan-1-aminium

>  <SMILES>
C[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1

>  <MOLECULAR_FORMULA>
C14H19F13NOS

>  <AVERAGE_MASS>
496.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
496.097427949

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer thia propanoamido dimethyl ethyl sulfonate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -0.8164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.6587   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.8293   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    0.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    0.9719   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -1.0367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.4773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    0.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.0885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    1.1274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083    0.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3430    1.2699   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6777    0.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0124    1.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3472    0.7257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6604   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1894    2.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6819    0.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9951   -1.1403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5242    1.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0166   -0.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3298   -1.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8589    0.6868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3513   -1.3347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6645   -2.5139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1936   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6860   -2.0215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9992   -3.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5154   -0.6868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0207   -2.7083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3554   -3.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3339   -3.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8501   -1.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
6:2 Fluorotelomer thia propanoamido dimethyl ethyl sulfonate

>  <INPUT>
DTXSID90892330

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90892330

>  <PREFERRED_NAME>
6:2 Fluorotelomer thia propanoamido dimethyl ethyl sulfonate

>  <CASRN>
62880-95-9

>  <INCHIKEY>
DKVATWZCDNHYCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Methyl-2-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propanamido}propane-1-sulfonic acid

>  <SMILES>
CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33)

>  <MOLECULAR_FORMULA>
C15H18F13NO4S2

>  <AVERAGE_MASS>
587.41

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
587.046966531

>  <MOL_FILE>
MOL_FILE

$$$$
6:2 Fluorotelomer thioether propanoic acid
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    0.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.4975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.4975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.9222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.3392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -1.7300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    0.8706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -1.1420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -2.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    0.2261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407   -1.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962   -3.0416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774   -0.4410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2088   -2.4875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   -3.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0455   -1.1194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5769   -3.1546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9324   -4.3871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4249   -1.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9451   -3.8443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3132   -4.5001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3006   -5.0768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7931   -2.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
6:2 Fluorotelomer thioether propanoic acid

>  <INPUT>
DTXSID40571648

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40571648

>  <PREFERRED_NAME>
6:2 Fluorotelomer thioether propanoic acid

>  <CASRN>
149339-57-1

>  <INCHIKEY>
XAZKWGLYRRMFFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propanoic acid

>  <SMILES>
OC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F13O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)

>  <MOLECULAR_FORMULA>
C11H9F13O2S

>  <AVERAGE_MASS>
452.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
452.011566823

>  <MOL_FILE>
MOL_FILE

$$$$
6H-Perfluorohexanoic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.7230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.6606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -1.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.0443   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -1.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.6800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -3.1911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.3933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -3.9140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -4.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -3.6149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -5.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -5.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -6.8932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -5.5844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
6H-Perfluorohexanoic acid

>  <INPUT>
DTXSID20880169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880169

>  <PREFERRED_NAME>
6H-Perfluorohexanoic acid

>  <CASRN>
1726-50-7

>  <INCHIKEY>
XRFUZLYVDISQAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluorohexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F10O2/c7-1(8)3(9,10)5(13,14)6(15,16)4(11,12)2(17)18/h1H,(H,17,18)

>  <MOLECULAR_FORMULA>
C6H2F10O2

>  <AVERAGE_MASS>
296.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.989510934

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8,8,9,9,10,10,10-nonafluorodecan-1-ol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.6542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.6964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.3084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.5323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -0.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -2.6273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -1.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -3.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -3.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -2.5112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -3.1760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8046   -2.3952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1552   -3.0599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5057   -2.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8563   -2.9438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8,8,9,9,10,10,10-nonafluorodecan-1-ol

>  <INPUT>
DTXSID00379703

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379703

>  <PREFERRED_NAME>
7,7,8,8,9,9,10,10,10-nonafluorodecan-1-ol

>  <CASRN>
181042-39-7

>  <INCHIKEY>
QZDCHCYMFXJOCS-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,10-Nonafluorodecan-1-ol

>  <SMILES>
OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F9O/c11-7(12,5-3-1-2-4-6-20)8(13,14)9(15,16)10(17,18)19/h20H,1-6H2

>  <MOLECULAR_FORMULA>
C10H13F9O

>  <AVERAGE_MASS>
320.199

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.082268506

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluoro-5-tridecene
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.3318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.1117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.6479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.6636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    3.4435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.9677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    3.9954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    4.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    3.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    5.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    6.1071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    4.6313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    6.6590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    7.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312    5.9751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    7.9908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    8.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    7.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    9.3226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   10.1024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790    8.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   10.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   10.7264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547   12.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0905   12.1301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8703   13.4619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4061   13.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluoro-5-tridecene

>  <INPUT>
DTXSID90895422

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895422

>  <PREFERRED_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluoro-5-tridecene

>  <CASRN>
52717-05-2

>  <INCHIKEY>
PBFFYNBAOSKDGF-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluorotridec-5-ene

>  <SMILES>
CCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F15/c1-2-3-4-5-6-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h5-6H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C13H11F15

>  <AVERAGE_MASS>
452.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
452.062122799

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -0.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.8867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.6995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -1.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.5438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -1.9714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -3.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.6148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -2.6286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -1.2719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -3.8581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835   -3.2857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678   -1.9291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -4.5153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -3.9429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9245   -2.5862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4830   -5.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969   -4.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2812   -3.2540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8291   -5.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536   -5.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6379   -3.9111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1858   -6.4973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2103   -5.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5670   -5.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9237   -5.8084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2804   -5.0240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6371   -5.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9937   -4.8968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3504   -5.5540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol

>  <INPUT>
DTXSID30379973

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379973

>  <PREFERRED_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol

>  <CASRN>
129794-54-3

>  <INCHIKEY>
LNZANUNVXAAVRW-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradecan-1-ol

>  <SMILES>
OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H13F17O/c15-7(16,5-3-1-2-4-6-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h32H,1-6H2

>  <MOLECULAR_FORMULA>
C14H13F17O

>  <AVERAGE_MASS>
520.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.06949381

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.2484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.2176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.9471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -2.4968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -3.7452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -3.1955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -1.6836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -3.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -2.4739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -4.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -0.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -2.9320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.8704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.5154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -2.1188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -0.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    1.3286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -1.3057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    0.7559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    2.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896   -0.4925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    1.5691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    2.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380    0.3207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    2.3823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    3.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    1.1339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    3.1955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    2.4968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329    3.3100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8813    2.6113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1297    3.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3781    2.7259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265    3.5391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol

>  <INPUT>
DTXSID50896334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896334

>  <PREFERRED_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol

>  <CASRN>
390410-82-9

>  <INCHIKEY>
NLUBBCMDGCPSRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol

>  <SMILES>
OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H13F19O/c16-7(17,5-3-1-2-4-6-35)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h35H,1-6H2

>  <MOLECULAR_FORMULA>
C15H13F19O

>  <AVERAGE_MASS>
570.238

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
570.066300136

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8,8,9,9,9-Heptafluoro-2-methylnon-2-ene-4,6-dione
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    2.1812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.4362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.6079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    2.9914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    3.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    4.8112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    2.4929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    3.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    4.8860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.5676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717    3.3778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1057    2.6549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969    4.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8,8,9,9,9-Heptafluoro-2-methylnon-2-ene-4,6-dione

>  <INPUT>
DTXSID80285777

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80285777

>  <PREFERRED_NAME>
7,7,8,8,9,9,9-Heptafluoro-2-methylnon-2-ene-4,6-dione

>  <CASRN>
559-99-9

>  <INCHIKEY>
NOQZTHSTUPFMOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,9-Heptafluoro-2-methylnon-2-ene-4,6-dione

>  <SMILES>
CC(C)=CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F7O2/c1-5(2)3-6(18)4-7(19)8(11,12)9(13,14)10(15,16)17/h3H,4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F7O2

>  <AVERAGE_MASS>
294.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
7,7,8-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    2.7264   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    0.7029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    2.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.5325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    2.0661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.0426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.4803   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    1.4058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.1928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.7455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -1.8531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -1.2780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289    0.0852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -2.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -1.9489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921   -0.5857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -3.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9672   -2.6092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3304   -3.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7553   -1.2460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -3.8446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
7,7,8-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <INPUT>
DTXSID10631440

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10631440

>  <PREFERRED_NAME>
7,7,8-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <CASRN>
59665-25-7

>  <INCHIKEY>
OKURPQGPBHMFLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H2Br3F13/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2

>  <MOLECULAR_FORMULA>
C8H2Br3F13

>  <AVERAGE_MASS>
584.795

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.749905

>  <MOL_FILE>
MOL_FILE

$$$$
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -1.2790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.4631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -3.2527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -3.8371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -1.7421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -5.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -4.5318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -3.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -2.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -1.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -2.3155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -1.4996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525   -2.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316   -1.3783   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol

>  <INPUT>
DTXSID80896302

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896302

>  <PREFERRED_NAME>
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol

>  <CASRN>
220469-13-6

>  <INCHIKEY>
GQUBVUFBTNFEHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol

>  <SMILES>
OCCCCCCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F7O/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6-17/h17H,1-6H2

>  <MOLECULAR_FORMULA>
C9H13F7O

>  <AVERAGE_MASS>
270.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.08546218

>  <MOL_FILE>
MOL_FILE

$$$$
7,8-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.3771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    2.7542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    3.0396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    2.8287   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    3.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.0868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    1.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    3.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.2357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.7493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    3.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    0.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    1.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    1.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    3.4118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    0.3846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
7,8-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <INPUT>
DTXSID30895224

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895224

>  <PREFERRED_NAME>
7,8-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <CASRN>
51249-62-8

>  <INCHIKEY>
PXYDGESYUICOAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,8-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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

>  <INCHI_STRING>
InChI=1/C8H3Br2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3Br2F13

>  <AVERAGE_MASS>
505.899

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.839392

>  <MOL_FILE>
MOL_FILE

$$$$
7,8-Dichloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.3771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    2.7542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    3.0396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    2.8287   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    3.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.0868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    1.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    3.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.2357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.7493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    3.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    0.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    1.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    1.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    3.4118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    0.3846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
7,8-Dichloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <INPUT>
DTXSID50895226

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895226

>  <PREFERRED_NAME>
7,8-Dichloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <CASRN>
319490-55-6

>  <INCHIKEY>
DCVKORWEQQJFNS-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,8-Dichloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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

>  <INCHI_STRING>
InChI=1/C8H3Cl2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3Cl2F13

>  <AVERAGE_MASS>
416.99

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.9404216

>  <MOL_FILE>
MOL_FILE

$$$$
7-(Heptafluoropropyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one
Actelion Java MolfileCreator 1.0

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    0.7766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    2.1029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.4062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.5533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    2.8795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.3299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    3.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    1.1470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    3.1065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    2.4255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    4.6359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    3.2021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    5.4125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292    4.7315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837    2.5211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746    6.9419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3554    5.5081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3554    1.1351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100    3.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271    7.0375   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6817    4.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6817    0.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0677    2.9034   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2442    7.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1393    5.3647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9757    4.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 15 16  1  0  0  0  0
 21 23  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
7-(Heptafluoropropyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one

>  <INPUT>
DTXSID60896244

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896244

>  <PREFERRED_NAME>
7-(Heptafluoropropyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one

>  <CASRN>
376383-49-2

>  <INCHIKEY>
IUJJLNFUGXXBAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-(Heptafluoropropyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one

>  <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(=CC2=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H9F7O5/c1-25-10-6-3-4-27-11(6)13(26-2)12-9(10)7(24)5-8(28-12)14(17,18)15(19,20)16(21,22)23/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C16H9F7O5

>  <AVERAGE_MASS>
414.232

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.033820531

>  <MOL_FILE>
MOL_FILE

$$$$
7-(Heptafluoropropyl)-7-hydroxy-4,9-dimethoxy-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -0.1919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    1.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -0.3839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.1277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.7515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    0.9357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -1.9435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -0.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780   -1.4516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -2.0634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183    0.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096   -0.6718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4499    1.5476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7816    0.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0412   -1.3556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5219    3.0831   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132    1.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132   -2.7472   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3729   -0.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1852    3.1791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4448    0.9477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4448   -3.4311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8365   -0.9717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9975    3.9589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9084    1.4876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7482    0.2759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Molecule Name>
7-(Heptafluoropropyl)-7-hydroxy-4,9-dimethoxy-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <INPUT>
DTXSID10896274

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896274

>  <PREFERRED_NAME>
7-(Heptafluoropropyl)-7-hydroxy-4,9-dimethoxy-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <CASRN>
376380-76-6

>  <INCHIKEY>
YOOBVPCHJTZLKY-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-(Heptafluoropropyl)-7-hydroxy-4,9-dimethoxy-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(O)(CC2=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H11F7O6/c1-26-9-6-3-4-28-10(6)12(27-2)11-8(9)7(24)5-13(25,29-11)14(17,18)15(19,20)16(21,22)23/h3-4,25H,5H2,1-2H3

>  <MOLECULAR_FORMULA>
C16H11F7O6

>  <AVERAGE_MASS>
432.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
432.044385215

>  <MOL_FILE>
MOL_FILE

$$$$
7-(Nonafluorobutyl)-1-benzothiophene
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -0.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -1.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.8471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -0.3099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.9835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -2.5538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.7480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    2.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    3.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    3.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    3.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    5.1571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    5.2315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    5.2315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    6.7439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    8.3307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    6.8183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    6.8183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
7-(Nonafluorobutyl)-1-benzothiophene

>  <INPUT>
DTXSID70895985

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895985

>  <PREFERRED_NAME>
7-(Nonafluorobutyl)-1-benzothiophene

>  <CASRN>
1608112-40-8

>  <INCHIKEY>
URZHTROJGRZCJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-(Nonafluorobutyl)-1-benzothiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=C2SC=CC2=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F9S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-3-1-2-6-4-5-22-8(6)7/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9S

>  <AVERAGE_MASS>
352.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.996824802

>  <MOL_FILE>
MOL_FILE

$$$$
7-Bromo-1,1,1,2,2,3,3-heptafluoroheptane
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.3312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    3.8773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    4.6624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    6.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    6.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    6.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    7.7545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    7.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    7.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    9.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   10.8467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    9.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    9.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
7-Bromo-1,1,1,2,2,3,3-heptafluoroheptane

>  <INPUT>
DTXSID40895159

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895159

>  <PREFERRED_NAME>
7-Bromo-1,1,1,2,2,3,3-heptafluoroheptane

>  <CASRN>
1391033-22-9

>  <INCHIKEY>
HGKPBLDBHFVETL-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-Bromo-1,1,1,2,2,3,3-heptafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7H8BrF7/c8-4-2-1-3-5(9,10)6(11,12)7(13,14)15/h1-4H2

>  <MOLECULAR_FORMULA>
C7H8BrF7

>  <AVERAGE_MASS>
305.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.96976

>  <MOL_FILE>
MOL_FILE

$$$$
7-Ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -0.4269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.6321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    3.0257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    2.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    3.8417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.2052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    3.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    4.8712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    2.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574    3.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    4.9591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    2.6239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250    1.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433    3.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679    0.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    2.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
7-Ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione

>  <INPUT>
DTXSID50509058

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50509058

>  <PREFERRED_NAME>
7-Ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione

>  <CASRN>
80284-42-0

>  <INCHIKEY>
NOSIICKOBIURRM-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-Ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione

>  <SMILES>
CCC(CC)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F7O2/c1-3-6(4-2)7(19)5-8(20)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H13F7O2

>  <AVERAGE_MASS>
310.212

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.0803768

>  <MOL_FILE>
MOL_FILE

$$$$
7-Hydroxy-4,9-dimethoxy-7-(nonafluorobutyl)-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one
Actelion Java MolfileCreator 1.0

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.1921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.3208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -1.5610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.3842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    1.1287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.7531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -0.5764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    0.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -1.9452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519   -0.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881    0.7445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -2.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -0.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -1.6451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206   -2.2574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369    0.5764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306   -0.8646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9698    1.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3026    0.6724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5634   -1.5490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0418    2.8939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6355    1.4529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6355   -2.9419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8963   -0.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7075    2.9899   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9683    0.7565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9683   -3.6263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3612   -1.1647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    3.7704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4333    1.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2738    0.0841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 19 20  1  0  0  0  0
 25 27  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Molecule Name>
7-Hydroxy-4,9-dimethoxy-7-(nonafluorobutyl)-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <INPUT>
DTXSID30896276

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896276

>  <PREFERRED_NAME>
7-Hydroxy-4,9-dimethoxy-7-(nonafluorobutyl)-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <CASRN>
376382-61-5

>  <INCHIKEY>
LYIZXAZAVJKRNW-UHFFFAOYSA-N

>  <IUPAC_NAME>
7-Hydroxy-4,9-dimethoxy-7-(nonafluorobutyl)-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-5-one

>  <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(O)(CC2=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H11F9O6/c1-29-9-6-3-4-31-10(6)12(30-2)11-8(9)7(27)5-13(28,32-11)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-4,28H,5H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H11F9O6

>  <AVERAGE_MASS>
482.255

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
482.041191541

>  <MOL_FILE>
MOL_FILE

$$$$
7:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.6200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.6926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.2573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.2176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -1.1848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    0.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    1.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -1.1123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375    0.3627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    1.9102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -1.0397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2850    0.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    1.9827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   -0.9672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8325    0.5078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9051    2.0553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9051   -0.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3800    0.5803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1659   -0.6166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
7:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID5059793

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059793

>  <PREFERRED_NAME>
7:1 Fluorotelomer alcohol

>  <CASRN>
307-30-2

>  <INCHIKEY>
PJDOLCGOTSNFJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h24H,1H2

>  <MOLECULAR_FORMULA>
C8H3F15O

>  <AVERAGE_MASS>
400.087

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.994437162

>  <MOL_FILE>
MOL_FILE

$$$$
7:2 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.0875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.5117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.4242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -1.6241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -1.7115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -0.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.1619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.8864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6951   -0.5247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    1.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   -1.9739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443   -0.6122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318    0.9869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070   -2.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   -0.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682   -2.0239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6174   -2.1113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
7:2 Fluorotelomer alcohol

>  <INPUT>
DTXSID10895328

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895328

>  <PREFERRED_NAME>
7:2 Fluorotelomer alcohol

>  <CASRN>
755-02-2

>  <INCHIKEY>
WOBDSRMWHWAQFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F15O/c10-3(11,1-2-25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h25H,1-2H2

>  <MOLECULAR_FORMULA>
C9H5F15O

>  <AVERAGE_MASS>
414.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.010087226

>  <MOL_FILE>
MOL_FILE

$$$$
7:2 Fluorotelomer dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    1.3450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.6907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.1996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.3264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.1019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.6529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    4.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    4.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    6.2038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    6.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.2765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    7.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    7.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    7.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    9.3057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    9.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    9.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   10.8567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   10.9294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   10.9294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   12.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   12.4803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   12.4803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   13.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   15.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   14.0313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   14.0313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
7:2 Fluorotelomer dihydrogen phosphate

>  <INPUT>
DTXSID40880404

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880404

>  <PREFERRED_NAME>
7:2 Fluorotelomer dihydrogen phosphate

>  <CASRN>
37013-72-2

>  <INCHIKEY>
XXKFVYRCSDPCBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F15O4P/c10-3(11,1-2-28-29(25,26)27)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1-2H2,(H2,25,26,27)

>  <MOLECULAR_FORMULA>
C9H6F15O4P

>  <AVERAGE_MASS>
494.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
493.976418116

>  <MOL_FILE>
MOL_FILE

$$$$
7:3 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.1888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -0.4551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.6036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    2.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.4055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    3.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    3.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    4.5942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.9504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    5.3961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    2.7522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    4.8109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    3.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    6.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    5.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702    4.3559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966    6.9997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    6.4146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3122    5.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5691    6.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8260    5.8511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
7:3 Fluorotelomer alcohol

>  <INPUT>
DTXSID50382621

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50382621

>  <PREFERRED_NAME>
7:3 Fluorotelomer alcohol

>  <CASRN>
25600-66-2

>  <INCHIKEY>
LWCLGUDCFDTQBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecan-1-ol

>  <SMILES>
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F15O/c11-4(12,2-1-3-26)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-3H2

>  <MOLECULAR_FORMULA>
C10H7F15O

>  <AVERAGE_MASS>
428.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.02573729

>  <MOL_FILE>
MOL_FILE

$$$$
7:3 Fluorotelomer betaine
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -4.2660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.2660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -5.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -5.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -7.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -7.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -8.6817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -8.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -8.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239  -10.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231  -10.0538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205  -10.0538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987  -11.5756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -12.2866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582  -13.7335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427  -14.4445   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273  -15.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317  -15.6794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535  -13.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022  -16.6025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867  -17.3135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673  -17.3135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  26   1  32  -1
M  END
>  <Molecule Name>
7:3 Fluorotelomer betaine

>  <INPUT>
DTXSID10892519

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10892519

>  <PREFERRED_NAME>
7:3 Fluorotelomer betaine

>  <CASRN>
171184-15-9

>  <INCHIKEY>
MUFIWHPMPKICTJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[Dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl)azaniumyl]acetate

>  <SMILES>
C[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C14H14F15NO2/c1-30(2,6-7(31)32)5-3-4-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H14F15NO2

>  <AVERAGE_MASS>
513.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.07850114

>  <MOL_FILE>
MOL_FILE

$$$$
7H-Perfluoroheptanoic acid
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -1.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    0.0125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -2.6066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.2245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.2971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    0.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -2.7438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -1.2222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -2.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.1474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    0.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -1.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    0.3118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -2.3073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
7H-Perfluoroheptanoic acid

>  <INPUT>
DTXSID70165670

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70165670

>  <PREFERRED_NAME>
7H-Perfluoroheptanoic acid

>  <CASRN>
1546-95-8

>  <INCHIKEY>
JZHDEEOTEUVLHR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)

>  <MOLECULAR_FORMULA>
C7H2F12O2

>  <AVERAGE_MASS>
346.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.98631726

>  <MOL_FILE>
MOL_FILE

$$$$
7H-Perfluoroheptanoyl chloride
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -2.1753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.0875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.4752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -1.1502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    2.2879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -0.3376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.7128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    3.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    0.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    2.5129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    3.9006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    3.3255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    2.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    4.7132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    4.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9016    3.4005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5889    5.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
7H-Perfluoroheptanoyl chloride

>  <INPUT>
DTXSID00379829

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379829

>  <PREFERRED_NAME>
7H-Perfluoroheptanoyl chloride

>  <CASRN>
41405-35-0

>  <INCHIKEY>
SQQWEKUYKNKPOG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoyl chloride

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C7HClF12O/c8-1(21)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(9)10/h2H

>  <MOLECULAR_FORMULA>
C7HClF12O

>  <AVERAGE_MASS>
364.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.9524303

>  <MOL_FILE>
MOL_FILE

$$$$
8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentadecafluoro-6-tetradecene
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    1.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    0.3476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    2.9980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    3.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    1.9552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    4.6056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    4.0190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.7590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    5.4094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    4.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    3.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    6.2132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    5.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    4.3666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    7.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    6.4304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3401    5.7461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    6.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601    5.8764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1201    6.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3802    5.9959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402    6.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentadecafluoro-6-tetradecene

>  <INPUT>
DTXSID10895444

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895444

>  <PREFERRED_NAME>
8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentadecafluoro-6-tetradecene

>  <CASRN>
38787-60-9

>  <INCHIKEY>
AEYWRUOLWSDNSX-UHFFFAOYSA-N

>  <IUPAC_NAME>
8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentadecafluorotetradec-6-ene

>  <SMILES>
CCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H13F15/c1-2-3-4-5-6-7-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C14H13F15

>  <AVERAGE_MASS>
466.234

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.077772864

>  <MOL_FILE>
MOL_FILE

$$$$
8-(2-Chloroethanesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    2.3315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    3.8778   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    3.9503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.9503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    5.4242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    6.2094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    7.7557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    7.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    7.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    9.3020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    9.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    9.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   10.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   10.9208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   10.9208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   12.3946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   12.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   12.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   13.9409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   14.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   14.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   15.4872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   17.0335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   15.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   15.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
8-(2-Chloroethanesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <INPUT>
DTXSID80895936

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895936

>  <PREFERRED_NAME>
8-(2-Chloroethanesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <CASRN>
93393-77-2

>  <INCHIKEY>
REEZRLCBIOJNCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-(2-Chloroethanesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CCCl

>  <INCHI_STRING>
InChI=1S/C10H8ClF13O2S/c11-2-4-27(25,26)3-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8ClF13O2S

>  <AVERAGE_MASS>
474.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
473.9725945

>  <MOL_FILE>
MOL_FILE

$$$$
8-(Heptafluoropropyl)adenosine
Actelion Java MolfileCreator 1.0

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.0756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.6887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    0.2268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.2350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    0.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.6131   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -0.8570   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    1.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -0.2899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -2.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879    2.0164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879   -1.0082   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -3.4026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -2.6591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    1.2980   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123    3.6295   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355   -0.2016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -4.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -1.7013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -4.1210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -5.9483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -4.9275   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -6.2003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 13  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  1  0  0  0
 20 26  1  0  0  0  0
 24 27  1  6  0  0  0
 26 28  1  1  0  0  0
 27 29  1  0  0  0  0
 14 15  2  0  0  0  0
 21 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
8-(Heptafluoropropyl)adenosine

>  <INPUT>
DTXSID50896738

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896738

>  <PREFERRED_NAME>
8-(Heptafluoropropyl)adenosine

>  <CASRN>
147916-81-2

>  <INCHIKEY>
YDSSWKLQGNLUCE-UUOKFMHZSA-N

>  <IUPAC_NAME>
8-(Heptafluoropropyl)adenosine

>  <SMILES>
NC1=C2N=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F7N5O4/c14-11(15,12(16,17)13(18,19)20)10-24-4-7(21)22-2-23-8(4)25(10)9-6(28)5(27)3(1-26)29-9/h2-3,5-6,9,26-28H,1H2,(H2,21,22,23)/t3-,5-,6-,9-/m1/s1

>  <MOLECULAR_FORMULA>
C13H12F7N5O4

>  <AVERAGE_MASS>
435.259

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
435.077751027

>  <MOL_FILE>
MOL_FILE

$$$$
8-Bromo-1,1,1,2,2,3,3,4,4-nonafluorooctane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    0.0758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.1742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -1.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -2.3483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -2.2726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824   -0.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824   -3.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -2.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -0.5808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -3.6614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872   -2.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -0.5050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -3.5856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -2.0453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163   -1.9696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760   -0.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760   -3.5098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
8-Bromo-1,1,1,2,2,3,3,4,4-nonafluorooctane

>  <INPUT>
DTXSID10895181

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895181

>  <PREFERRED_NAME>
8-Bromo-1,1,1,2,2,3,3,4,4-nonafluorooctane

>  <CASRN>
38436-18-9

>  <INCHIKEY>
PEPWIAVLPDLJMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-Bromo-1,1,1,2,2,3,3,4,4-nonafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8H8BrF9/c9-4-2-1-3-5(10,11)6(12,13)7(14,15)8(16,17)18/h1-4H2

>  <MOLECULAR_FORMULA>
C8H8BrF9

>  <AVERAGE_MASS>
355.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.966567

>  <MOL_FILE>
MOL_FILE

$$$$
8-Chloroperfluorooctanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.6176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.3279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    1.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -1.2554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    1.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078   -1.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806    0.2897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    1.8349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530   -1.1106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7257    0.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981    1.9073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -1.0381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2708    0.4346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    1.9797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433   -0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8160    0.5070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884    2.0521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884   -0.8933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3611    0.5794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1458    1.9194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1458   -0.6156   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
8-Chloroperfluorooctanoic acid

>  <INPUT>
DTXSID80388474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80388474

>  <PREFERRED_NAME>
8-Chloroperfluorooctanoic acid

>  <CASRN>
335-63-7

>  <INCHIKEY>
FUSBVOVTUYPKLS-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-Chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1S/C8HClF14O2/c9-8(22,23)7(20,21)6(18,19)5(16,17)4(14,15)3(12,13)2(10,11)1(24)25/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HClF14O2

>  <AVERAGE_MASS>
430.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.9441513

>  <MOL_FILE>
MOL_FILE

$$$$
8-Fluorosulfonylperfluoro-2,5-dimethyl-3,6-dioxaoctanoyl fluoride
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.0745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5892   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.3657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.6637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.2912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.7573   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.0497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -0.6704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -1.1795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    1.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.3725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -1.8995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -2.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    0.7077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    2.2348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    2.8059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    2.8679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    1.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955    4.4323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    2.9424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    5.0530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0756    5.4628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6840    1.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6964    4.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111    3.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Molecule Name>
8-Fluorosulfonylperfluoro-2,5-dimethyl-3,6-dioxaoctanoyl fluoride

>  <INPUT>
DTXSID40863318

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40863318

>  <PREFERRED_NAME>
8-Fluorosulfonylperfluoro-2,5-dimethyl-3,6-dioxaoctanoyl fluoride

>  <CASRN>
4089-58-1

>  <INCHIKEY>
KKFBQYPRBYZJNU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propoxy}propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F16O5S/c9-1(25)2(10,4(12,13)14)28-6(18,19)3(11,5(15,16)17)29-7(20,21)8(22,23)30(24,26)27

>  <MOLECULAR_FORMULA>
C8F16O5S

>  <AVERAGE_MASS>
512.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.921094882

>  <MOL_FILE>
MOL_FILE

$$$$
8-azido-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    0.6989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -2.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    0.0424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -1.9696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -3.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -2.6261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -1.2707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -3.8544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -3.2826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606   -1.9272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205   -4.5109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324   -3.9391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9160   -2.5837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759   -5.1675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4878   -4.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8432   -3.8227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1986   -4.4792   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5540   -3.6956   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9094   -2.9120   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
>  <Molecule Name>
8-azido-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <INPUT>
DTXSID00438405

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00438405

>  <PREFERRED_NAME>
8-azido-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <CASRN>
62571-55-5

>  <INCHIKEY>
KAGVVOGIAJXMDE-UHFFFAOYSA-N

>  <IUPAC_NAME>
8-Azido-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/C8H4F13N3/c9-3(10,1-2-23-24-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F13N3

>  <AVERAGE_MASS>
389.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.01976326

>  <MOL_FILE>
MOL_FILE

$$$$
8:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.6601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.8952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -1.3203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -3.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -2.6405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393   -1.2777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -3.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -3.3006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021   -1.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -4.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1771   -3.9608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -2.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169   -5.1958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5399   -4.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -3.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798   -5.8560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9028   -5.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6907   -3.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2426   -6.5161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2656   -5.9412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6285   -5.1533   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
8:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID80336475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80336475

>  <PREFERRED_NAME>
8:1 Fluorotelomer alcohol

>  <CASRN>
423-56-3

>  <INCHIKEY>
BSXJTDJJVULBTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h27H,1H2

>  <MOLECULAR_FORMULA>
C9H3F17O

>  <AVERAGE_MASS>
450.095

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.991243488

>  <MOL_FILE>
MOL_FILE

$$$$
8:2 Fluorotelomer 9-(trifluoromethyl)-dihydrogen phosphate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.6098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -1.0942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -2.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.5218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -3.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -3.5844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262   -2.7669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -4.3013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -4.8295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430   -4.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -5.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -6.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -6.7915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -5.2571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -7.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894   -6.5022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -8.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737   -8.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -7.7473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -9.2817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -9.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946  -10.5268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4201  -11.0551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9357   -8.9924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369  -12.3002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6652  -10.2376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240  -11.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808   -8.1750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563   -9.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -7.3952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Molecule Name>
8:2 Fluorotelomer 9-(trifluoromethyl)-dihydrogen phosphate

>  <INPUT>
DTXSID40229475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40229475

>  <PREFERRED_NAME>
8:2 Fluorotelomer 9-(trifluoromethyl)-dihydrogen phosphate

>  <CASRN>
78974-42-2

>  <INCHIKEY>
DEHQJCVMUMYUMH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl dihydrogen phosphate

>  <SMILES>
OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F19O4P/c12-3(13,1-2-34-35(31,32)33)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h1-2H2,(H2,31,32,33)

>  <MOLECULAR_FORMULA>
C11H6F19O4P

>  <AVERAGE_MASS>
594.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
593.970030768

>  <MOL_FILE>
MOL_FILE

$$$$
8:2 Fluorotelomer sulfonamide betaine
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.6978   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.7957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.2119   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.4239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    2.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -3.6358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    4.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -4.8478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    4.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    5.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -6.0597   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    6.2311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    6.7942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -7.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -6.7697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -5.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    6.0964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    7.5899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    8.1531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -8.4836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    7.4553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    8.9488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888    9.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -8.4101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -9.6955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    8.8141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   10.3076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   10.8707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   10.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   11.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   12.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390   11.5318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   13.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   13.5884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716   14.9473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8348   12.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   14.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  CHG  2  14   1  29  -1
M  END
>  <Molecule Name>
8:2 Fluorotelomer sulfonamide betaine

>  <INPUT>
DTXSID70880432

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880432

>  <PREFERRED_NAME>
8:2 Fluorotelomer sulfonamide betaine

>  <CASRN>
34455-21-5

>  <INCHIKEY>
CHXIOPKBQQWFAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
[{3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulfonyl)amino]propyl}(dimethyl)azaniumyl]acetate

>  <SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C17H19F17N2O4S/c1-36(2,8-9(37)38)6-3-5-35-41(39,40)7-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H19F17N2O4S

>  <AVERAGE_MASS>
670.38

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
670.079407045

>  <MOL_FILE>
MOL_FILE

$$$$
8:2 Fluorotelomer sulfonic acid
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    1.3826   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.6697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.9289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.3116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -0.3241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    3.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    2.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.9102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347    1.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    3.3269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    4.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    2.0739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    4.1262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    5.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    2.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240    4.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045    3.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2770    5.7249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    4.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    7.1075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300    6.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7830    7.3235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    5.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7306    7.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
8:2 Fluorotelomer sulfonic acid

>  <INPUT>
DTXSID00192353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00192353

>  <PREFERRED_NAME>
8:2 Fluorotelomer sulfonic acid

>  <CASRN>
39108-34-4

>  <INCHIKEY>
ALVYVCQIFHTIRD-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)

>  <MOLECULAR_FORMULA>
C10H5F17O3S

>  <AVERAGE_MASS>
528.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.968793966

>  <MOL_FILE>
MOL_FILE

$$$$
8:3 Fluorotelomer carboxylic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.6629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -1.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.5279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -3.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.5842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -2.5841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -1.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -3.8087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -3.2357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286   -1.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456   -4.4603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567   -3.8761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9881   -2.5167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5050   -5.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5161   -4.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3475   -3.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645   -5.7411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8756   -5.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7182   -3.8087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2352   -6.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2350   -5.8085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5945   -4.9771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9539   -5.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0213   -7.0332   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3133   -4.7861   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
8:3 Fluorotelomer carboxylic acid

>  <INPUT>
DTXSID50188165

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50188165

>  <PREFERRED_NAME>
8:3 Fluorotelomer carboxylic acid

>  <CASRN>
34598-33-9

>  <INCHIKEY>
JZRCRCFPVAXHHQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid

>  <SMILES>
OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)

>  <MOLECULAR_FORMULA>
C11H5F17O2

>  <AVERAGE_MASS>
492.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
8H,8H-Perfluoropentadecane-7,9-dione
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.6447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.8564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.7003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.0667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -1.9454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -3.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.3006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -3.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -3.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591   -1.9454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -4.5021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0705   -3.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -2.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035   -5.1691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156   -4.6355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4823   -6.0362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7606   -3.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1057   -4.4799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1724   -5.8806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4508   -3.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2845   -4.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8172   -2.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7959   -2.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6185   -4.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1400   -1.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1409   -1.9898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9636   -3.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4962   -0.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4860   -1.1561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3086   -2.3678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8079    0.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8311   -0.3224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6537   -1.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1419    1.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1762    0.5002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5213    1.3228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0099   -0.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5203    1.8453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
8H,8H-Perfluoropentadecane-7,9-dione

>  <INPUT>
DTXSID90379999

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379999

>  <PREFERRED_NAME>
8H,8H-Perfluoropentadecane-7,9-dione

>  <CASRN>
261503-74-6

>  <INCHIKEY>
VJPLPULMKIMOSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,10,10,11,11,12,12,13,13,14,14,15,15,15-Hexacosafluoropentadecane-7,9-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H2F26O2/c16-4(17,6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)38)2(42)1-3(43)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)15(39,40)41/h1H2

>  <MOLECULAR_FORMULA>
C15H2F26O2

>  <AVERAGE_MASS>
708.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
707.963961542

>  <MOL_FILE>
MOL_FILE

$$$$
8H-Perfluorooctane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    2.9985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    2.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.8073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    3.2349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    4.6160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    2.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    4.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    5.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    4.8524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998    3.6206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    6.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223    5.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    4.4294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    7.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    6.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0858    5.7482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794    8.0624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
8H-Perfluorooctane

>  <INPUT>
DTXSID00187143

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00187143

>  <PREFERRED_NAME>
8H-Perfluorooctane

>  <CASRN>
335-65-9

>  <INCHIKEY>
KBHBUUBXEQUIMV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H

>  <MOLECULAR_FORMULA>
C8HF17

>  <AVERAGE_MASS>
420.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.980678803

>  <MOL_FILE>
MOL_FILE

$$$$
8H-Perfluorooctanoic acid
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.3725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -1.3725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.0125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -2.6078   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -1.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    0.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -2.7451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -1.2228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -2.6702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.1479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -2.5954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -1.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    0.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -2.5205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -0.9982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    0.3868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -2.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
8H-Perfluorooctanoic acid

>  <INPUT>
DTXSID70565479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70565479

>  <PREFERRED_NAME>
8H-Perfluorooctanoic acid

>  <CASRN>
13973-14-3

>  <INCHIKEY>
AEBAYKKLSQLBDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)

>  <MOLECULAR_FORMULA>
C8H2F14O2

>  <AVERAGE_MASS>
396.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.983123586

>  <MOL_FILE>
MOL_FILE

$$$$
9,10-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    3.0432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.5278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.8320   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.0869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    1.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    3.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    1.6769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    3.2668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    1.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    3.3413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    1.8259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    3.4158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.3851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940    1.9004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7195    3.4904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7195    0.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    1.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6758    2.0495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604    3.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604    0.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
9,10-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <INPUT>
DTXSID20895278

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895278

>  <PREFERRED_NAME>
9,10-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <CASRN>
51249-63-9

>  <INCHIKEY>
ZYFLRTOFRKYGGJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
9,10-Dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

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

>  <INCHI_STRING>
InChI=1/C10H3Br2F17/c11-1-2(12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3Br2F17

>  <AVERAGE_MASS>
605.915

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
603.833005

>  <MOL_FILE>
MOL_FILE

$$$$
9,9,10,10,11,11,12,12,12-Nonafluoro-7-iodododecan-1-ol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.4164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -2.0572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.0572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.2253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.2253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -2.4506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.1349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -1.8661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -1.6075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.9780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    0.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -1.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.7757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.8099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.2815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -1.6750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    2.6417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -0.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5890   -1.4839   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
9,9,10,10,11,11,12,12,12-Nonafluoro-7-iodododecan-1-ol

>  <INPUT>
DTXSID00895271

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895271

>  <PREFERRED_NAME>
9,9,10,10,11,11,12,12,12-Nonafluoro-7-iodododecan-1-ol

>  <CASRN>
172701-28-9

>  <INCHIKEY>
QRCWNXLGRHSPPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
9,9,10,10,11,11,12,12,12-Nonafluoro-7-iodododecan-1-ol

>  <SMILES>
OCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H16F9IO/c13-9(14,7-8(22)5-3-1-2-4-6-23)10(15,16)11(17,18)12(19,20)21/h8,23H,1-7H2

>  <MOLECULAR_FORMULA>
C12H16F9IO

>  <AVERAGE_MASS>
474.149

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
474.01021

>  <MOL_FILE>
MOL_FILE

$$$$
9,9,10,10,11,11,12,12,12-Nonafluorododecan-1-ol
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.3068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.5293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.9602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268   -0.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.1827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -2.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -1.2647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -3.8361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -3.2670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938   -2.4872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4428   -3.1406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7917   -2.3607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1407   -3.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4897   -2.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8386   -2.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1876   -2.1078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5366   -2.7612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
9,9,10,10,11,11,12,12,12-Nonafluorododecan-1-ol

>  <INPUT>
DTXSID90627109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90627109

>  <PREFERRED_NAME>
9,9,10,10,11,11,12,12,12-Nonafluorododecan-1-ol

>  <CASRN>
133001-14-6

>  <INCHIKEY>
DGNNLLZHFZKHFJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
9,9,10,10,11,11,12,12,12-Nonafluorododecan-1-ol

>  <SMILES>
OCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H17F9O/c13-9(14,7-5-3-1-2-4-6-8-22)10(15,16)11(17,18)12(19,20)21/h22H,1-8H2

>  <MOLECULAR_FORMULA>
C12H17F9O

>  <AVERAGE_MASS>
348.253

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.113568634

>  <MOL_FILE>
MOL_FILE

$$$$
9,9,10-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.4355   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -1.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    0.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.1359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -3.1830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    0.7490   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -3.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -4.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -3.6074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -5.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -5.6546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -4.8557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -6.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -6.8903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -6.0915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -7.6143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -8.1261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -7.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -8.8376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -9.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -8.5505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843  -10.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938  -10.5977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053  -11.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -9.7863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083  -11.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
9,9,10-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <INPUT>
DTXSID90895346

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895346

>  <PREFERRED_NAME>
9,9,10-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

>  <CASRN>
59665-26-8

>  <INCHIKEY>
JSAHWGDHPZKEPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
9,9,10-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10H2Br3F17/c11-1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1H2

>  <MOLECULAR_FORMULA>
C10H2Br3F17

>  <AVERAGE_MASS>
684.811

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
681.743518

>  <MOL_FILE>
MOL_FILE

$$$$
9-(Nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
Actelion Java MolfileCreator 1.0

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.3632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.3632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.8752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -2.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -2.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -4.3128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -4.2384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -4.2384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -5.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -5.6760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -5.6760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -7.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -7.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -7.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -9.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -7.0888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -9.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949  -10.0384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974  -10.0384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -7.7952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077  -10.0384   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -9.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718  -11.4760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -6.9897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -9.9516   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474  -12.1824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499   -7.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230  -11.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243   -9.1461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
9-(Nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one

>  <INPUT>
DTXSID10896734

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896734

>  <PREFERRED_NAME>
9-(Nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one

>  <CASRN>
355822-08-1

>  <INCHIKEY>
QIXJBQLHXCUZTC-UHFFFAOYSA-N

>  <IUPAC_NAME>
9-(Nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=O)OC2=C3CCCN4CCCC(C=C12)=C34

>  <INCHI_STRING>
InChI=1S/C19H14F9NO2/c20-16(21,17(22,23)18(24,25)19(26,27)28)12-8-13(30)31-15-10-4-2-6-29-5-1-3-9(14(10)29)7-11(12)15/h7-8H,1-6H2

>  <MOLECULAR_FORMULA>
C19H14F9NO2

>  <AVERAGE_MASS>
459.312

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
459.088082162

>  <MOL_FILE>
MOL_FILE

$$$$
9-Chloro-perfluorononanoic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    1.6177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -1.3280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    1.6902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    0.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.7626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -1.1831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    0.2897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    1.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536   -1.1107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265    0.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989    1.9075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -1.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2718    0.4346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442    1.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442   -0.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8171    0.5071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8895    2.0523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8895   -0.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3624    0.5795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4348    2.1248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4348   -0.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9077    0.6519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6924    1.9920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6924   -0.5433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
9-Chloro-perfluorononanoic acid

>  <INPUT>
DTXSID30382104

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382104

>  <PREFERRED_NAME>
9-Chloro-perfluorononanoic acid

>  <CASRN>
865-79-2

>  <INCHIKEY>
QDGYPYFSHOUVLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
9-Chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)

>  <MOLECULAR_FORMULA>
C9HClF16O2

>  <AVERAGE_MASS>
480.53

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.9409576

>  <MOL_FILE>
MOL_FILE

$$$$
9-Octadecenyl (5-(((2-(((heptadecafluoroisooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-2-methylphenyl)carbamate
Actelion Java MolfileCreator 1.0

 65 65  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.1580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.2512   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.7321   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.8386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    0.0266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.4092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    2.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    2.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -0.5724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -1.1447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -1.1447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.9983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    0.1863   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    2.4624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    2.4624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -0.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -0.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -0.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689    1.1846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283   -1.7437   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0662    0.3461   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    2.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477    2.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    0.5058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460    1.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -0.5590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    1.3444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511   -0.1730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505    2.5822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9880    2.5822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    2.5822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    2.7420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1959    0.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -0.0799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054   -1.3976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5303    4.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    4.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8481    4.8317   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3856    4.8317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1525    4.2461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    6.3225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2324    2.8218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4702    4.9914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7880    4.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0924    5.1512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4101    4.5655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7279    5.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0456    4.7252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3367    5.4706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6545    4.8850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9589    5.6303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2367    4.9781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5811    5.6703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8456    5.0048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1900    5.6969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.4678    5.0447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8121    5.7235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0766    5.0580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.4210    5.7501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.6988    5.0846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.0432    5.7768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  3  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Molecule Name>
9-Octadecenyl (5-(((2-(((heptadecafluoroisooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-2-methylphenyl)carbamate

>  <INPUT>
DTXSID90881128

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881128

>  <PREFERRED_NAME>
9-Octadecenyl (5-(((2-(((heptadecafluoroisooctyl)sulphonyl)methylamino)ethoxy)carbonyl)amino)-2-methylphenyl)carbamate

>  <CASRN>
93894-74-7

>  <INCHIKEY>
VPUBPEWSNIAMAS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{Methyl[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane-1-sulfonyl]amino}ethyl octadec-9-en-1-yl (4-methyl-1,3-phenylene)biscarbamate

>  <SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C

>  <INCHI_STRING>
InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)35(46,47)34(44,45)33(42,43)32(40,41)31(39,36(48,49)50)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)

>  <MOLECULAR_FORMULA>
C38H50F17N3O6S

>  <AVERAGE_MASS>
999.87

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
999.314886287

>  <MOL_FILE>
MOL_FILE

$$$$
9:1 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    0.8002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -0.4542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.6004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.9845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    0.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    2.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    3.7846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    3.2007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    4.5848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    1.9464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    4.0009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    5.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.7466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    4.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258    6.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    3.5467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804    5.6013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    4.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    6.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    6.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    5.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345    7.7855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    7.2016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    5.9473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889    8.5857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5434    8.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7977    7.3314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
9:1 Fluorotelomer alcohol

>  <INPUT>
DTXSID00369826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00369826

>  <PREFERRED_NAME>
9:1 Fluorotelomer alcohol

>  <CASRN>
307-37-9

>  <INCHIKEY>
NIRPXSQCRWXHNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecan-1-ol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F19O/c11-2(12,1-30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h30H,1H2

>  <MOLECULAR_FORMULA>
C10H3F19O

>  <AVERAGE_MASS>
500.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.988049814

>  <MOL_FILE>
MOL_FILE

$$$$
9:2 Fluorotelomer alcohol
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -0.4541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.6002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    2.9842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.3460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    3.7844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    1.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    3.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    4.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    1.9462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    4.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    5.3846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    2.7464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    4.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    6.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    3.5465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7797    5.6009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    4.3466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796    6.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    6.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152    5.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    7.7850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882    7.2011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    5.9469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    8.5851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5425    8.0012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7967    7.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510    8.1310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
9:2 Fluorotelomer alcohol

>  <INPUT>
DTXSID00551729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00551729

>  <PREFERRED_NAME>
9:2 Fluorotelomer alcohol

>  <CASRN>
87017-97-8

>  <INCHIKEY>
HHWOBBVYBVGMFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecan-1-ol

>  <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F19O/c12-3(13,1-2-31)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h31H,1-2H2

>  <MOLECULAR_FORMULA>
C11H5F19O

>  <AVERAGE_MASS>
514.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
514.003699878

>  <MOL_FILE>
MOL_FILE

$$$$
9H,9H-Triacontafluoro-8,10-heptadecanedione
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.8120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    2.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    1.6240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.0106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.8226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    3.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    4.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    4.0600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    5.4466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    2.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    4.8720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    3.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    6.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    5.6839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    4.4472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    7.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    6.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189    8.0949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    5.7714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3673    6.5834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2923    8.1824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6040    5.8588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3285    7.2455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920    4.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8407    5.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5653    6.5209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    3.8976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0775    4.4097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    5.7964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2655    3.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3142    3.6852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0387    5.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5022    2.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5509    2.9606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2755    4.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7389    1.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7876    2.2361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5122    3.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9756    0.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0244    1.5116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2611    0.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7489    2.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124    0.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
9H,9H-Triacontafluoro-8,10-heptadecanedione

>  <INPUT>
DTXSID80407235

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80407235

>  <PREFERRED_NAME>
9H,9H-Triacontafluoro-8,10-heptadecanedione

>  <CASRN>
36554-97-9

>  <INCHIKEY>
ZXHJIRSEEIEAQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Triacontafluoroheptadecane-8,10-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H2F30O2/c18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47/h1H2

>  <MOLECULAR_FORMULA>
C17H2F30O2

>  <AVERAGE_MASS>
808.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
807.957574194

>  <MOL_FILE>
MOL_FILE

$$$$
9H-Perfluorononanoic acid
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -1.3722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.0125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -2.6072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.2245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -2.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -1.2974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.2994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    0.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -2.6696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -1.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    0.4491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -2.5947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -1.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856    0.5239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -2.5199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.9980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326    0.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326   -2.4450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545   -0.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    0.4616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781   -2.1581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
9H-Perfluorononanoic acid

>  <INPUT>
DTXSID50226894

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50226894

>  <PREFERRED_NAME>
9H-Perfluorononanoic acid

>  <CASRN>
76-21-1

>  <INCHIKEY>
RARQGXBOCXOJPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)

>  <MOLECULAR_FORMULA>
C9H2F16O2

>  <AVERAGE_MASS>
446.087

>  <NUMBER_OF_PUBMED_ARTICLES>
50

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.979929912

>  <MOL_FILE>
MOL_FILE

$$$$
Allyl 1H,1H-heptafluorobutyl ether
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.2016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.6131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    3.0082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.4196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    3.8147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    1.1553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    3.2261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    2.5504   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    3.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    2.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144    3.4877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
Allyl 1H,1H-heptafluorobutyl ether

>  <INPUT>
DTXSID20372190

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20372190

>  <PREFERRED_NAME>
Allyl 1H,1H-heptafluorobutyl ether

>  <CASRN>
648-42-0

>  <INCHIKEY>
OLXJWIOOAUUDHX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-[(prop-2-en-1-yl)oxy]butane

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

>  <INCHI_STRING>
InChI=1S/C7H7F7O/c1-2-3-15-4-5(8,9)6(10,11)7(12,13)14/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C7H7F7O

>  <AVERAGE_MASS>
240.121

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
Allyl 1H,1H-perfluorooctyl ether
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    0.8029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    2.1916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.4557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    2.9944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.7973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    1.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    3.2114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    4.6002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    1.9529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.0143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    5.4030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.7558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512    4.8171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    3.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    6.2059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097    5.6200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4824    4.3615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    7.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683    6.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268    5.7502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439    5.8804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.6832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
Allyl 1H,1H-perfluorooctyl ether

>  <INPUT>
DTXSID00370992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00370992

>  <PREFERRED_NAME>
Allyl 1H,1H-perfluorooctyl ether

>  <CASRN>
812-72-6

>  <INCHIKEY>
DPOFHGRLDJWXKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-8-[(prop-2-en-1-yl)oxy]octane

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

>  <INCHI_STRING>
InChI=1S/C11H7F15O/c1-2-3-27-4-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C11H7F15O

>  <AVERAGE_MASS>
440.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
440.02573729

>  <MOL_FILE>
MOL_FILE

$$$$
Allyl heptafluorobutyrate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    1.3738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    2.7476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    2.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    3.5877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.9764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    3.0541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.8166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    4.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    3.8943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    3.2358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    1.8052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    4.0759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    3.4174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226    4.2576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
Allyl heptafluorobutyrate

>  <INPUT>
DTXSID40880227

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880227

>  <PREFERRED_NAME>
Allyl heptafluorobutyrate

>  <CASRN>
17165-55-8

>  <INCHIKEY>
JPAQRQFVIPWHNE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl 3,3,4,4,5,5,5-heptafluoropentanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C7H5F7O2/c1-2-16-4(15)3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C7H5F7O2

>  <AVERAGE_MASS>
254.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
Allyl perfluoroisopropyl ether
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.6897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.3793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -2.5772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.0363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -2.0690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.5124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -2.7587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -3.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    2.2868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    3.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Molecule Name>
Allyl perfluoroisopropyl ether

>  <INPUT>
DTXSID10370988

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10370988

>  <PREFERRED_NAME>
Allyl perfluoroisopropyl ether

>  <CASRN>
15242-17-8

>  <INCHIKEY>
FXUHCQHWDACOKK-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)oxy]prop-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6H5F7O/c1-2-3-14-4(7,5(8,9)10)6(11,12)13/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
Allyl perfluoropentanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.7182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.0786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.5611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -3.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -1.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -3.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -3.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -4.6124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -2.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5054   -3.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8633   -2.1771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -2.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Molecule Name>
Allyl perfluoropentanoate

>  <INPUT>
DTXSID30233046

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30233046

>  <PREFERRED_NAME>
Allyl perfluoropentanoate

>  <CASRN>
84145-17-5

>  <INCHIKEY>
OUJAXDQRZMGUOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl nonafluoropentanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C

>  <INCHI_STRING>
InChI=1S/C8H5F9O2/c1-2-3-19-4(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C8H5F9O2

>  <AVERAGE_MASS>
304.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
Allylperfluorobutanamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.7838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.5676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.4100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    2.1223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    1.4349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    2.9061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    3.4607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.7734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    4.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    4.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    4.8716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    6.1377   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    6.2100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    7.5485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    7.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
Allylperfluorobutanamide

>  <INPUT>
DTXSID50897003

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897003

>  <PREFERRED_NAME>
Allylperfluorobutanamide

>  <CASRN>
24429-61-6

>  <INCHIKEY>
SKKPQHYWKCNHNB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(prop-2-en-1-yl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C7H6F7NO/c1-2-3-15-4(16)5(8,9)6(10,11)7(12,13)14/h2H,1,3H2,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H6F7NO

>  <AVERAGE_MASS>
253.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
Allyltris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
Actelion Java MolfileCreator 1.0

 67 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.2377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    2.7314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -3.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.5335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    4.0971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -0.3201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    1.7071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.8322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.7711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -1.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    4.8866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    3.4356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    5.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    3.0728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    0.4695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    2.4967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.1600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -2.4433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -1.8672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    6.2523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.8013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    6.8285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    3.8624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498    1.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    3.2862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180   -0.5015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563   -3.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942   -2.5287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    7.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624    6.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    8.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    4.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    2.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    4.0758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9838   -1.1630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -3.7663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5599   -3.2009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    8.9838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    7.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    9.5599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    5.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    4.8653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8984   -4.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3495   -1.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9256   -3.8624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   10.3495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    8.8984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   10.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390    5.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    3.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118    6.2310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2913   -4.5239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2534   -5.1000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7152   -2.4967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   12.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   11.7152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310   10.2534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
M  END
>  <Molecule Name>
Allyltris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <INPUT>
DTXSID40440946

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40440946

>  <PREFERRED_NAME>
Allyltris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <CASRN>
192212-66-1

>  <INCHIKEY>
RMDIHFFKXXTNGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Prop-2-en-1-yl)tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C

>  <INCHI_STRING>
InChI=1S/3C8H4F13.C3H5.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-3-2;/h3*1-2H2;3H,1-2H2;

>  <MOLECULAR_FORMULA>
C27H17F39Sn

>  <AVERAGE_MASS>
1201.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1201.972951

>  <MOL_FILE>
MOL_FILE

$$$$
B-(3,5-bis(Perfluoro-1-methylethyl)phenyl)boronic acid
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -1.0682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.4147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -2.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.8420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -2.6518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.3304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -1.8349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -4.0091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -4.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -4.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -3.1545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -2.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -4.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -3.9462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.4578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.1958   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280   -2.7900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -0.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    0.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -6.9499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -6.8493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   -0.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727    0.5153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749   -2.2119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    1.5332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    0.2262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    1.3573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
B-(3,5-bis(Perfluoro-1-methylethyl)phenyl)boronic acid

>  <INPUT>
DTXSID20897494

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897494

>  <PREFERRED_NAME>
B-(3,5-bis(Perfluoro-1-methylethyl)phenyl)boronic acid

>  <CASRN>
1402929-36-5

>  <INCHIKEY>
YQAPCAVWNDLIRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
[3,5-Bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]boronic acid

>  <SMILES>
OB(O)C1=CC(=CC(=C1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H5BF14O2/c14-7(9(16,17)18,10(19,20)21)4-1-5(3-6(2-4)13(28)29)8(15,11(22,23)24)12(25,26)27/h1-3,28-29H

>  <MOLECULAR_FORMULA>
C12H5BF14O2

>  <AVERAGE_MASS>
457.96

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
458.015904

>  <MOL_FILE>
MOL_FILE

$$$$
B-(4-(Perfluoro-1-methylethyl)phenyl)boronic acid
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.1939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.0709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    2.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.3121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    3.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    3.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    4.5036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    2.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    4.9055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    5.0001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    3.5107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    5.2837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    3.1324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    4.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    5.4020   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069    6.9032   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9245    4.7282   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
B-(4-(Perfluoro-1-methylethyl)phenyl)boronic acid

>  <INPUT>
DTXSID80897490

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897490

>  <PREFERRED_NAME>
B-(4-(Perfluoro-1-methylethyl)phenyl)boronic acid

>  <CASRN>
1184850-50-7

>  <INCHIKEY>
YOOCRETZGVJDBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]boronic acid

>  <SMILES>
OB(O)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6BF7O2/c11-7(8(12,13)14,9(15,16)17)5-1-3-6(4-2-5)10(18)19/h1-4,18-19H

>  <MOLECULAR_FORMULA>
C9H6BF7O2

>  <AVERAGE_MASS>
289.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.034907

>  <MOL_FILE>
MOL_FILE

$$$$
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.9120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.4007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -3.7439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.6487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -3.1829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -2.3127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -2.3356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -4.6255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -3.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.9274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -2.9882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -5.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -4.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7092   -1.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -3.6523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -6.7207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327   -4.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -4.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -2.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -7.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -7.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -8.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -8.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -9.5143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID10896532

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896532

>  <PREFERRED_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
147224-19-9

>  <INCHIKEY>
LEVIEIRQHLCBDF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OCC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C13H7F11O3

>  <AVERAGE_MASS>
420.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.021953878

>  <MOL_FILE>
MOL_FILE

$$$$
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.2564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.4150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.9365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -2.5128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -1.6598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -3.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -3.7692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -2.3284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -4.6337   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -5.0256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -2.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -4.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -5.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -6.7431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -7.4116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -7.4116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -8.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -8.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -9.5902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <INPUT>
DTXSID80896367

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896367

>  <PREFERRED_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <CASRN>
38392-11-9

>  <INCHIKEY>
WMENIYMCCRGYJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <SMILES>
FC(F)(F)C(F)(C(=O)OCC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O2/c12-9(10(13,14)15,11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C11H7F7O2

>  <AVERAGE_MASS>
304.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -1.2351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.9587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.4367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -2.4702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -3.7054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -1.6593   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -3.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -2.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.3954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -4.6411   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -3.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -0.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764   -3.1065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -5.3522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -4.3416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612   -3.8301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -1.7217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -6.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360   -5.2773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -0.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -0.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9721   -2.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -7.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -7.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888   -5.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -5.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3109   -6.7245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -8.9702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -8.9702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637   -6.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078   -6.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -8.1717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -9.6938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4606   -9.6190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386   -8.0969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9827   -8.0969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Molecule Name>
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID40896540

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896540

>  <PREFERRED_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
140229-81-8

>  <INCHIKEY>
DWLOORGSOPGRDQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)OCC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H7F17O4/c17-9(12(21,22)23,8(34)35-6-7-4-2-1-3-5-7)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C16H7F17O4

>  <AVERAGE_MASS>
586.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
586.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
Benzyl heptadecafluorononanoate
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -0.6625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -1.9293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.7438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.3250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -2.5918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.0814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.9991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -3.2659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -3.9284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -1.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -3.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -4.6025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -1.9293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011   -3.9981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -5.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -2.5918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   -4.6838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -5.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -3.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -5.3580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747   -6.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7973   -3.9516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016   -6.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6685   -5.1836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -7.5081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -8.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5290   -9.6350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7959  -10.3324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227  -10.3324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261  -11.7968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530  -11.7968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -12.4709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
Benzyl heptadecafluorononanoate

>  <INPUT>
DTXSID70896053

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896053

>  <PREFERRED_NAME>
Benzyl heptadecafluorononanoate

>  <CASRN>
117374-38-6

>  <INCHIKEY>
MWYMNQGTKJSXRY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Benzyl heptadecafluorononanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C16H7F17O2/c17-9(18,8(34)35-6-7-4-2-1-3-5-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C16H7F17O2

>  <AVERAGE_MASS>
554.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Bicyclo[2.2.1]hept-2-ene, 5,5,6-trifluoro-6-(heptafluoropropoxy)-
Actelion Java MolfileCreator 1.0

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -1.0997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.7213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -2.3429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -2.7254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.3586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -0.1195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -2.7732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -1.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -3.8251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.4344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -3.8729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.4822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -2.8688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -2.9166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -3.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.5300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Molecule Name>
Bicyclo[2.2.1]hept-2-ene, 5,5,6-trifluoro-6-(heptafluoropropoxy)-

>  <INPUT>
DTXSID40338359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40338359

>  <PREFERRED_NAME>
Bicyclo[2.2.1]hept-2-ene, 5,5,6-trifluoro-6-(heptafluoropropoxy)-

>  <CASRN>
154717-36-9

>  <INCHIKEY>
JZEKVGIWHZEUSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
5,5,6-Trifluoro-6-(heptafluoropropoxy)bicyclo[2.2.1]hept-2-ene

>  <SMILES>
[H]C12CC([H])(C=C1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C2(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F10O/c11-6(12)4-1-2-5(3-4)7(6,13)21-10(19,20)8(14,15)9(16,17)18/h1-2,4-5H,3H2

>  <MOLECULAR_FORMULA>
C10H6F10O

>  <AVERAGE_MASS>
332.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
332.025896443

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluoro-11-methyldodecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 89 88  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.2270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.7897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.7046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.3728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.0972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    0.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    1.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -1.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8641   -0.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    1.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -1.0448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    0.9719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -1.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537    0.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2369   -1.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398   -0.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    2.3447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622    1.7616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -2.4662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0265    0.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6097   -1.9438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.5345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    3.1344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892    2.5634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3994   -0.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9051   -3.1708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9825   -2.6484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    3.9362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    1.3364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    3.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779   -3.8755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7722   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3553   -3.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209    2.1260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265    4.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    4.1427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1450   -1.9803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6507   -4.5801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7281   -4.0577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536    5.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479    2.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    4.9324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0235   -5.2847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5178   -2.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1009   -4.7623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749    3.7054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    6.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4973    5.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3963   -5.9894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8906   -3.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4738   -5.4670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019    4.4951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    7.0949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7243    6.5118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2756   -4.0941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7691   -6.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8466   -6.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9347    7.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4290    5.2847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9514    7.3014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6362   -4.7988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1419   -7.3986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2194   -6.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6560    6.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1617    8.6742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1784    8.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5148   -8.1032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4343   -5.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0212   -8.1032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3887    9.4639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2475    7.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8830    9.4639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6491   -4.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9164   -6.3174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2399   -4.3007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8109   -9.3303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3940   -7.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3166   -9.3303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3166    6.3417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838    7.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9073    5.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5876   10.8367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1100    8.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0933   10.8367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 73 78  1  0  0  0  0
 73 79  1  0  0  0  0
 73 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
 76 86  1  0  0  0  0
 77 87  1  0  0  0  0
 77 88  1  0  0  0  0
 77 89  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluoro-11-methyldodecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID60881115

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881115

>  <PREFERRED_NAME>
Bis((perfluoro-11-methyldodecyl)ethyl) hydrogen phosphate

>  <CASRN>
93857-56-8

>  <INCHIKEY>
ICJWISPFZMNUHE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-tetracosafluoro-13-(trifluoromethyl)tetradecyl] hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H9F54O4P/c31-5(32,9(37,38)13(45,46)17(53,54)21(61,62)25(69,70)23(65,66)19(57,58)15(49,50)11(41,42)7(35,27(73,74)75)28(76,77)78)1-3-87-89(85,86)88-4-2-6(33,34)10(39,40)14(47,48)18(55,56)22(63,64)26(71,72)24(67,68)20(59,60)16(51,52)12(43,44)8(36,29(79,80)81)30(82,83)84/h1-4H2,(H,85,86)

>  <MOLECULAR_FORMULA>
C30H9F54O4P

>  <AVERAGE_MASS>
1490.286

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1489.93761657

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluoro-13-methyltetradecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

101100  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -1.2270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.7896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.7046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.3728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    0.0972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    0.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -0.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    0.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -1.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807    1.5428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638   -0.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -1.0448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    0.9719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -1.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    0.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366   -1.2391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395   -0.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    2.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    1.7615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0262    0.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -2.4661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6093   -1.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    3.1343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.5345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5889    2.5633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9047   -3.1707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3990   -0.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9821   -2.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935    1.3363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    3.9361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    3.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7839   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2775   -3.8753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3549   -3.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    4.7257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    2.1260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429    4.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6503   -4.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1445   -1.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7276   -4.0576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475    2.9156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    5.5154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2698    4.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5294   -2.6848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0230   -5.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1004   -4.7622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4802    6.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    3.7052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4968    5.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3958   -5.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8900   -3.3894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4732   -5.4668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014    4.4949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7072    7.0946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7238    6.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7686   -6.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2628   -4.0940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8459   -6.1714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    5.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.8843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9508    7.3012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1413   -7.3983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6356   -4.7986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2187   -6.8760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6554    6.0742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1611    8.6739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1778    8.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5141   -8.1030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0083   -5.5032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5915   -7.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    6.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3881    9.4757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4048    8.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8869   -8.8076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3811   -6.2078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9642   -8.2852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6151   10.2654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1094    7.6656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6317    9.6822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2596   -9.5122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1791   -7.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7539   -9.5122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8421   11.0550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7008    8.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3363   11.0550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3939   -6.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6612   -7.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9847   -5.7097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5435  -10.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1266   -8.7225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0493  -10.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7699    7.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0371    9.4150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3606    7.3983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0410   12.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5633   10.3504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5467   12.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 85 90  1  0  0  0  0
 85 91  1  0  0  0  0
 85 92  1  0  0  0  0
 86 93  1  0  0  0  0
 86 94  1  0  0  0  0
 86 95  1  0  0  0  0
 88 96  1  0  0  0  0
 88 97  1  0  0  0  0
 88 98  1  0  0  0  0
 89 99  1  0  0  0  0
 89100  1  0  0  0  0
 89101  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluoro-13-methyltetradecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID00881058

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881058

>  <PREFERRED_NAME>
Bis((perfluoro-13-methyltetradecyl)ethyl) hydrogen phosphate

>  <CASRN>
93776-29-5

>  <INCHIKEY>
VTOKHKRGJLAVHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl] hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C34H9F62O4P/c35-5(36,9(41,42)13(49,50)17(57,58)21(65,66)25(73,74)29(81,82)27(77,78)23(69,70)19(61,62)15(53,54)11(45,46)7(39,31(85,86)87)32(88,89)90)1-3-99-101(97,98)100-4-2-6(37,38)10(43,44)14(51,52)18(59,60)22(67,68)26(75,76)30(83,84)28(79,80)24(71,72)20(63,64)16(55,56)12(47,48)8(40,33(91,92)93)34(94,95)96/h1-4H2,(H,97,98)

>  <MOLECULAR_FORMULA>
C34H9F62O4P

>  <AVERAGE_MASS>
1690.317

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1689.924841874

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluoro-15-methylhexadecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

113112  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -1.2270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.7046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.7896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.3727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.0850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -0.6196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.5428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348    0.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -1.0569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.5428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -0.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    2.3324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    1.7493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591   -1.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533    0.8382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2364   -1.2391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.5224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721    3.1220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887    2.5389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -2.4661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0260    0.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6091   -1.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933    1.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    3.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8156    3.3286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045   -3.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109   -0.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9818   -2.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    2.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139    4.7013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426    4.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2773   -3.8752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7715   -1.2755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3546   -3.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    2.8912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530    5.4909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    4.9078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6500   -4.5798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1442   -1.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7273   -4.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    3.6809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4799    6.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    5.6974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0227   -5.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5169   -2.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1000   -4.7620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6947    7.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011    4.4705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234    6.4871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8897   -3.3893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3954   -5.9890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4728   -5.4666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4280    5.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338    7.8598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504    7.2767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7682   -6.6936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2624   -4.0939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8455   -6.1712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1608    8.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6550    6.0497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1773    8.0663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6351   -4.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1409   -7.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2182   -6.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8819    6.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3877    9.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4043    8.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5136   -8.1028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0078   -5.5031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5909   -7.5804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6147   10.2287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1089    7.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6313    9.6456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3927   -6.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8864   -8.8073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9637   -8.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358    8.4186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8416   11.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8582   10.4473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2591   -9.5119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7533   -6.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3364   -8.9896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0686   11.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5628    9.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0852   11.2369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6318  -10.2165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1260   -7.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7091   -9.6941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2955   12.6097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1542   10.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7897   12.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0046  -10.9211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9239   -8.6737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4988  -10.9211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2232    9.4876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4905   10.9697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8140    8.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4943   13.9824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0167   11.9051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0001   13.9824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1387   -7.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4060   -9.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7296   -7.1188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3005  -12.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8715  -10.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7942  -12.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  0  0  0  0
 86 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
 92 96  1  0  0  0  0
 92 97  1  0  0  0  0
 92 98  1  0  0  0  0
 95 99  1  0  0  0  0
 95100  1  0  0  0  0
 95101  1  0  0  0  0
 97102  1  0  0  0  0
 97103  1  0  0  0  0
 97104  1  0  0  0  0
 98105  1  0  0  0  0
 98106  1  0  0  0  0
 98107  1  0  0  0  0
100108  1  0  0  0  0
100109  1  0  0  0  0
100110  1  0  0  0  0
101111  1  0  0  0  0
101112  1  0  0  0  0
101113  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluoro-15-methylhexadecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID60881054

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881054

>  <PREFERRED_NAME>
Bis((perfluoro-15-methylhexadecyl)ethyl) hydrogen phosphate

>  <CASRN>
93776-19-3

>  <INCHIKEY>
QHIGFJQLSNDTTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-dotriacontafluoro-17-(trifluoromethyl)octadecyl] hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C38H9F70O4P/c39-5(40,9(45,46)13(53,54)17(61,62)21(69,70)25(77,78)29(85,86)33(93,94)31(89,90)27(81,82)23(73,74)19(65,66)15(57,58)11(49,50)7(43,35(97,98)99)36(100,101)102)1-3-111-113(109,110)112-4-2-6(41,42)10(47,48)14(55,56)18(63,64)22(71,72)26(79,80)30(87,88)34(95,96)32(91,92)28(83,84)24(75,76)20(67,68)16(59,60)12(51,52)8(44,37(103,104)105)38(106,107)108/h1-4H2,(H,109,110)

>  <MOLECULAR_FORMULA>
C38H9F70O4P

>  <AVERAGE_MASS>
1890.348

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1889.912067178

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluoro-9-methyldecyl)ethyl) phosphate
Actelion Java MolfileCreator 1.0

 77 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.7008   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.7869   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    2.3606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -2.8278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    3.1597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -4.2539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    4.7334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -4.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -4.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -5.6801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    4.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    6.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -5.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -5.6064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -7.1063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    6.3809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    7.8809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -7.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -7.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -8.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    7.9546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    7.9546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    9.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -8.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -8.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -9.9587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    9.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    9.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   11.0283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -9.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -9.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458  -11.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   11.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   11.1021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   12.6020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196  -11.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195  -11.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196  -12.8110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   12.6758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   12.6758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   14.1757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934  -12.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933  -12.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933  -14.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   14.2495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   14.2495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   15.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671  -14.1634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720  -13.3028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671  -15.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   14.9626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   15.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   17.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409  -15.5896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408  -15.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409  -17.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   17.3969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   17.3969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   18.8969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145  -15.5158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752  -16.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146  -14.0159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146  -18.5157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147  -17.0158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146  -17.0158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   17.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   18.6756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   15.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   20.4706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   18.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   18.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 61 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 62 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 64 74  1  0  0  0  0
 65 75  1  0  0  0  0
 65 76  1  0  0  0  0
 65 77  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluoro-9-methyldecyl)ethyl) phosphate

>  <INPUT>
DTXSID00881114

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881114

>  <PREFERRED_NAME>
Bis((perfluoro-9-methyldecyl)ethyl) phosphate

>  <CASRN>
93857-55-7

>  <INCHIKEY>
PIWWVQNNYGQYGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H9F46O4P/c27-5(28,9(33,34)13(41,42)17(49,50)21(57,58)19(53,54)15(45,46)11(37,38)7(31,23(61,62)63)24(64,65)66)1-3-75-77(73,74)76-4-2-6(29,30)10(35,36)14(43,44)18(51,52)22(59,60)20(55,56)16(47,48)12(39,40)8(32,25(67,68)69)26(70,71)72/h1-4H2,(H,73,74)

>  <MOLECULAR_FORMULA>
C26H9F46O4P

>  <AVERAGE_MASS>
1290.254

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1289.950391266

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluoroheptyl)methyl) (2E)-but-2-enedioate
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    3.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    2.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    3.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    1.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    3.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    4.6385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    4.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    5.4512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    2.8256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    4.8761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    3.6383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.2639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    5.6887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895    4.4510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    7.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    6.5014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    5.7763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3777    6.5889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3027    8.1893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6155    5.8763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532    6.6890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0910    5.9638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0160    4.5135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3288    6.7765   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5665    6.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8043    6.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5295    5.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9916    8.2518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0421    7.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672    6.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2294    9.0645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2798    8.4893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0050    7.2516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4672    9.8771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5176    9.3020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2303    8.0642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7049   10.6898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7554   10.1147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4805    8.8769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9427   11.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9931   10.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7183    9.6896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1805   12.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.2309   11.7400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4687   12.5527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9561   10.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4182   13.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluoroheptyl)methyl) (2E)-but-2-enedioate

>  <INPUT>
DTXSID10420770

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10420770

>  <PREFERRED_NAME>
Bis((perfluoroheptyl)methyl) (2E)-but-2-enedioate

>  <CASRN>
24120-18-1

>  <INCHIKEY>
PCINQRFLHHIVBS-OWOJBTEDSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-enedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)\C=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+

>  <MOLECULAR_FORMULA>
C20H6F30O4

>  <AVERAGE_MASS>
880.216

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
879.978703563

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluorohexadecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

107106  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.3733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -0.6652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.7939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.2445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.1287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -0.5364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    0.9227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -0.9870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.0514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    1.6308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279   -0.9870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663   -0.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    2.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    1.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    0.9656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -1.6522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2396   -1.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.6008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116    2.6392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744   -2.3174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0335    0.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6128   -1.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177    4.0125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    1.3947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562    3.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4068   -0.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9477   -2.9826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9861   -2.4032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622    4.8064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213    2.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    4.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7800   -1.0299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3209   -3.6477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3594   -3.0684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    2.9826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068    5.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4452    5.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6942   -4.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1533   -1.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7326   -3.7336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513    6.3943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104    3.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897    5.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5265   -2.3603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0675   -4.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1059   -4.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958    7.1882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3549    4.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9342    6.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8998   -3.0255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4407   -5.6433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4792   -5.0639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1403    7.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5994    5.3643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1788    7.4027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2731   -3.6906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8140   -6.3084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8524   -5.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3848    8.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8547    6.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233    8.1967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1872   -6.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6463   -4.3558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2257   -6.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0885    6.9521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6294    9.5699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6678    8.9906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0196   -5.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5605   -7.6495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5989   -7.0702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3437    7.7461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8739   10.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9123    9.7845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3929   -5.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9338   -8.3147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9722   -7.7353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5882    8.5400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1184   11.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1568   10.5784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7661   -6.3621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2963   -8.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3455   -8.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3629   11.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8327    9.3339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4014   11.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6696   -9.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1394   -7.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7187   -9.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0773   10.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6074   12.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6459   12.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5127   -7.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0428  -10.3209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0920   -9.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8904   12.9602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3111   10.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8520   13.5395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4653  -10.4068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8859   -8.3683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4268  -10.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  0  0  0  0
 86 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
 92 96  1  0  0  0  0
 92 97  1  0  0  0  0
 92 98  1  0  0  0  0
 95 99  1  0  0  0  0
 95100  1  0  0  0  0
 95101  1  0  0  0  0
 98102  1  0  0  0  0
 98103  1  0  0  0  0
 98104  1  0  0  0  0
101105  1  0  0  0  0
101106  1  0  0  0  0
101107  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluorohexadecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID40881113

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881113

>  <PREFERRED_NAME>
Bis((perfluorohexadecyl)ethyl) hydrogen phosphate

>  <CASRN>
93857-54-6

>  <INCHIKEY>
UWTYLCUAYINOEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H9F66O4P/c37-5(38,7(41,42)9(45,46)11(49,50)13(53,54)15(57,58)17(61,62)19(65,66)21(69,70)23(73,74)25(77,78)27(81,82)29(85,86)31(89,90)33(93,94)35(97,98)99)1-3-105-107(103,104)106-4-2-6(39,40)8(43,44)10(47,48)12(51,52)14(55,56)16(59,60)18(63,64)20(67,68)22(71,72)24(75,76)26(79,80)28(83,84)30(87,88)32(91,92)34(95,96)36(100,101)102/h1-4H2,(H,103,104)

>  <MOLECULAR_FORMULA>
C36H9F66O4P

>  <AVERAGE_MASS>
1790.332

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1789.918454526

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluorohexyl)ethyl) diazene-1,2-dicarboxylate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    3.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    1.6695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    1.6695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    3.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.2243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    1.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    3.3389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.8190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    3.4137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    1.8937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    0.4610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    3.4884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    1.9685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    0.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    3.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    2.0557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    3.4261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269    3.5134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4496    4.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397    6.2667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8948    4.9710   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5924    6.3290   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0377    6.4162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478    5.1828   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603    7.7867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1930    7.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9156    9.2444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3484    9.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   10.9138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    7.8864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7936    9.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7188   10.9886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7188    7.9611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2388    9.4811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640   11.0758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640    8.0359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6840    9.5558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6092   11.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6092    8.1106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1292    9.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0545   11.2253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0545    8.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5620    9.7053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4872    8.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4872   11.3000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0072    9.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluorohexyl)ethyl) diazene-1,2-dicarboxylate

>  <INPUT>
DTXSID90893524

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893524

>  <PREFERRED_NAME>
Bis((perfluorohexyl)ethyl) diazene-1,2-dicarboxylate

>  <CASRN>
452912-11-7

>  <INCHIKEY>
FTWZHENHOZOCPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) diazene-1,2-dicarboxylate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)N=NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H8F26N2O4/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)1-3-49-5(47)45-46-6(48)50-4-2-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H2

>  <MOLECULAR_FORMULA>
C18H8F26N2O4

>  <AVERAGE_MASS>
810.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
810.006888984

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluorohexyl)ethyl)stannanone
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -1.4085   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.1900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.1900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    1.0284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.0284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -0.1900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    2.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    1.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    2.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.1900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    1.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    3.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7631    2.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    3.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    0.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    2.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    1.4756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    4.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1157    3.5324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    4.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    3.5324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9429    2.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673    4.8851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4683    4.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    4.8851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    2.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293    4.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955    3.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8199    5.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8209    5.1981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    3.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021    5.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    5.1981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1735    6.0253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6593    3.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1614    6.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    6.0253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    3.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    6.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluorohexyl)ethyl)stannanone

>  <INPUT>
DTXSID70467469

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70467469

>  <PREFERRED_NAME>
Bis((perfluorohexyl)ethyl)stannanone

>  <CASRN>
324063-66-3

>  <INCHIKEY>
VCPJPAQHWCNPKF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannanone

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/2C8H4F13.O.Sn/c2*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h2*1-2H2;;

>  <MOLECULAR_FORMULA>
C16H8F26OSn

>  <AVERAGE_MASS>
828.907

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
829.918199

>  <MOL_FILE>
MOL_FILE

$$$$
Bis((perfluorotetradecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 95 94  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.3735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.6653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.7941   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.5365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.9228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -0.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -0.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -0.4078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -0.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    2.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    1.8456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -1.6525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615    0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2410   -1.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.6009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131    2.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0350    0.3005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5757   -2.3178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6145   -1.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    4.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    1.3950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    3.4337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4085   -0.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -2.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9880   -2.4036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231    2.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    4.8072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    4.2278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3227   -3.6483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7820   -1.0301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3615   -3.0689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085    5.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    2.9831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4473    5.0218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1555   -1.6954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6962   -4.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7349   -3.7449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532    6.3953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    3.7771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    5.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5290   -2.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0697   -4.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1084   -4.4102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    7.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573    4.5712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9368    6.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9025   -3.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4432   -5.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4819   -5.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1427    7.9834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020    5.3652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1815    7.4040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8167   -6.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2760   -3.7020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8554   -5.7408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8468    6.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874    8.7775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4262    8.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6495   -4.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1794   -6.9855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2289   -6.4061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0915    6.9533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    9.5715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6709    8.9921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0230   -5.0326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5636   -7.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6024   -7.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   10.3656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3362    7.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9157    9.7862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9264   -8.3161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3965   -5.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9759   -7.7366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810    8.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1216   11.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1604   10.5802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7700   -6.3631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3106   -8.9814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3494   -8.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051   11.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8257    9.3355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664   11.9537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7229   -9.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1435   -7.0284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6841   -9.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  0  0  0  0
 86 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
M  END
>  <Molecule Name>
Bis((perfluorotetradecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID80881112

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881112

>  <PREFERRED_NAME>
Bis((perfluorotetradecyl)ethyl) hydrogen phosphate

>  <CASRN>
93857-53-5

>  <INCHIKEY>
VAPDLYGIEFOUOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C32H9F58O4P/c33-5(34,7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)25(73,74)27(77,78)29(81,82)31(85,86)87)1-3-93-95(91,92)94-4-2-6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(71,72)26(75,76)28(79,80)30(83,84)32(88,89)90/h1-4H2,(H,91,92)

>  <MOLECULAR_FORMULA>
C32H9F58O4P

>  <AVERAGE_MASS>
1590.301

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1589.931229222

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonyl)imide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -1.2336   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -0.6593   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.7869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    0.1276   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    2.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -0.4466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.5738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -1.1059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    1.4888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.9145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    2.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.3403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -0.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    2.2757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447    1.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    3.7219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    1.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    0.4679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    3.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    2.4884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    4.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    1.9141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.9346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.8496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5928    1.2548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    3.2753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    4.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9539    2.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5282    4.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonyl)imide

>  <INPUT>
DTXSID60880426

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880426

>  <PREFERRED_NAME>
Bis(1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonyl)imide

>  <CASRN>
39847-39-7

>  <INCHIKEY>
KZJUHXVCAHXJLR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)butane-1-sulfonamide

>  <SMILES>
[H]N(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF18NO4S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22/h27H

>  <MOLECULAR_FORMULA>
C8HF18NO4S2

>  <AVERAGE_MASS>
581.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
580.905956798

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(1,1-dihydroperfluorobutyl) fumarate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.2103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.4270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.0267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.3893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    1.2056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    3.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    2.5369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    3.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.9607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033    2.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    3.4411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    2.7127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145    1.2559   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4332    3.5290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765    2.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199    3.6169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357    2.3736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035    5.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1632    4.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8790    3.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3469    5.8273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4065    5.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6498    6.0659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1224    4.0063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5902    6.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(1,1-dihydroperfluorobutyl) fumarate

>  <INPUT>
DTXSID90380883

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90380883

>  <PREFERRED_NAME>
Bis(1,1-dihydroperfluorobutyl) fumarate

>  <CASRN>
24120-17-0

>  <INCHIKEY>
WVGOKTYQAQEHBO-OWOJBTEDSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)\C=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F14O4/c13-7(14,9(17,18)11(21,22)23)3-29-5(27)1-2-6(28)30-4-8(15,16)10(19,20)12(24,25)26/h1-2H,3-4H2/b2-1+

>  <MOLECULAR_FORMULA>
C12H6F14O4

>  <AVERAGE_MASS>
480.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
480.004252955

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(1H,1H-perfluorooct-1-yl)amine
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.7849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.4292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    1.5821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    0.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    2.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.3793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    1.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    3.7406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    3.1642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    1.9500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.5255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    3.9491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    5.3104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    4.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    3.5321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878    6.1076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    5.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    4.3170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    6.8925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7133    6.3284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    7.8982   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539    8.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7803   10.2652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   10.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   10.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067   11.8350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294   11.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369   11.9086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331   13.4048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   13.4784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   13.4784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5595   14.9747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9822   15.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   15.0482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   16.5445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   16.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   16.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4124   18.1143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   18.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425   18.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   19.6841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   21.2540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7614   19.7577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   19.7577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(1H,1H-perfluorooct-1-yl)amine

>  <INPUT>
DTXSID90880191

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880191

>  <PREFERRED_NAME>
Bis(1H,1H-perfluorooct-1-yl)amine

>  <CASRN>
3145-68-4

>  <INCHIKEY>
FTLIVFJKISSELN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2

>  <MOLECULAR_FORMULA>
C16H5F30N

>  <AVERAGE_MASS>
781.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
780.994294055

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)methylsilane
Actelion Java MolfileCreator 1.0

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.8377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.1485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    1.3107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -1.0674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    3.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -2.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.5135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    2.0403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    4.6211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    4.0671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -3.0402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -1.3782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -3.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -1.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    2.1214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    6.0534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    5.5804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -4.3914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -2.0538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -3.4591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    1.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -0.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    3.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    7.4856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    6.5533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -5.0670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073   -1.2161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614   -4.7967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -1.5809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -1.5809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.4999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    4.7427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910    3.5131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    7.5667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    8.7963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    8.0666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    5.8912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -4.2292   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -6.4182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.2973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180   -1.8917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747   -4.7157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -5.9453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    1.8917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.8917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -0.2162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288    2.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    8.8774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    4.5400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -7.0938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990   -3.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -5.8642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -1.1755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -1.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    0.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771    1.5133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    2.2430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -0.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  2  0  0  0  0
 31 42  1  0  0  0  0
 32 43  2  0  0  0  0
 32 44  1  0  0  0  0
 33 45  2  0  0  0  0
 33 46  1  0  0  0  0
 34 47  2  0  0  0  0
 34 48  1  0  0  0  0
 35 49  2  0  0  0  0
 35 50  1  0  0  0  0
 38 51  1  0  0  0  0
 38 52  1  0  0  0  0
 38 53  1  0  0  0  0
 40 54  2  0  0  0  0
 42 55  2  0  0  0  0
 44 56  2  0  0  0  0
 46 57  2  0  0  0  0
 48 58  2  0  0  0  0
 50 59  2  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)methylsilane

>  <INPUT>
DTXSID50881189

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881189

>  <PREFERRED_NAME>
Bis(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)methylsilane

>  <CASRN>
94237-12-4

>  <INCHIKEY>
LRSJTQPYYQNQPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
5-Methyl-11-oxo-2,2,8,8-tetrakis{[(prop-2-enoyl)oxy]methyl}-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-4,6,10-trioxa-5-silatridec-12-en-1-yl prop-2-enoate (non-preferred name)

>  <SMILES>
C[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C37H41F13O14Si/c1-8-24(51)57-16-30(17-58-25(52)9-2,18-59-26(53)10-3)22-63-65(7,15-14-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50)64-23-31(19-60-27(54)11-4,20-61-28(55)12-5)21-62-29(56)13-6/h8-13H,1-6,14-23H2,7H3

>  <MOLECULAR_FORMULA>
C37H41F13O14Si

>  <AVERAGE_MASS>
984.785

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
984.205798654

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.3866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.7732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    2.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.9744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    3.5977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    3.0231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.7864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    4.4097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.8226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.1105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    3.9350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    5.5340   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    3.2229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.7739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    1.0618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    2.4484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -0.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    0.3373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    1.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948   -0.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2435   -0.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    1.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.6115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4802   -1.0868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate

>  <INPUT>
DTXSID00896824

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896824

>  <PREFERRED_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate

>  <CASRN>
1026739-75-2

>  <INCHIKEY>
JHDDOTOJUMBYKS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COC(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F14O3/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23/h1-2H2

>  <MOLECULAR_FORMULA>
C9H4F14O3

>  <AVERAGE_MASS>
426.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.993688271

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2,2,3,3,4,4,4-heptafluorobutyl) phenylphosphonate
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.1491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.1376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -2.1376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.5198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -3.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -3.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.5066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -2.5083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -1.0008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    3.1014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    0.0865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    1.5939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -4.2752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.5807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -2.4341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -0.9267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    3.1755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294    1.6681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -0.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    0.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -2.3600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    1.7422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035    3.2496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035    0.2348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) phenylphosphonate

>  <INPUT>
DTXSID40896005

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896005

>  <PREFERRED_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) phenylphosphonate

>  <CASRN>
31430-72-5

>  <INCHIKEY>
MXDLFIUWYJPRPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) phenylphosphonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COP(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H9F14O3P/c15-9(16,11(19,20)13(23,24)25)6-30-32(29,8-4-2-1-3-5-8)31-7-10(17,18)12(21,22)14(26,27)28/h1-5H,6-7H2

>  <MOLECULAR_FORMULA>
C14H9F14O3P

>  <AVERAGE_MASS>
522.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
522.00657543

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
Actelion Java MolfileCreator 1.0

 62 62  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.7906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    2.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    3.1747   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    3.1747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -1.3464   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.8894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    4.7558   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    2.4706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.1853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    3.2735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.9759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -1.2476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.5694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    4.8546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -1.9517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -3.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    7.2387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -3.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -3.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -4.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    7.3128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    7.3128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    8.8199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252   -4.7435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -4.7435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -6.2505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511    8.8940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    8.8940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   10.4010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -6.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -6.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -7.6834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   10.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   10.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   11.9822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -7.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -7.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -9.1163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   12.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   12.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   13.5633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -9.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -9.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -10.5493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287   13.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   13.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   15.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287  -10.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146  -10.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217  -11.9822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546   15.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   15.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   16.7256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476  -13.4151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546  -11.9081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405  -11.9081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   18.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   16.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   16.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

>  <INPUT>
DTXSID20896265

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896265

>  <PREFERRED_NAME>
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

>  <CASRN>
2212-77-3

>  <INCHIKEY>
MYYIQTVLQVKKEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H4Cl4F30O4/c25-5-3(9(59)61-1-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)4(6(26)8(28)7(5)27)10(60)62-2-12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-2H2

>  <MOLECULAR_FORMULA>
C24H4Cl4F30O4

>  <AVERAGE_MASS>
1068.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1065.8384643

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl) peroxide
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    1.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    2.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    3.7566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    1.4582   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    2.0390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.5561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -0.0371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    2.2614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250    1.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -1.2604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -0.7414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.5447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -1.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -1.4458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    2.3479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -0.0741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -2.6692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6492   -2.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    3.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    3.1511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -1.3593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233   -3.5836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.9277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    4.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    3.9543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.7310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    5.3260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    4.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    3.5218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929    6.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    5.5484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    4.3250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    6.9201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4428    6.3516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6662    5.6473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687    7.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl) peroxide

>  <INPUT>
DTXSID10548701

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10548701

>  <PREFERRED_NAME>
Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl) peroxide

>  <CASRN>
32687-76-6

>  <INCHIKEY>
RWRPNOCBTYVGOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C14H2F24O4/c15-1(16)5(19,20)9(27,28)13(35,36)11(31,32)7(23,24)3(39)41-42-4(40)8(25,26)12(33,34)14(37,38)10(29,30)6(21,22)2(17)18/h1-2H

>  <MOLECULAR_FORMULA>
C14H2F24O4

>  <AVERAGE_MASS>
690.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
689.956984456

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-(ethyl((heptadecafluorooctyl)sulphonyl)amino)ethyl) (4-methyl-1,3-phenylene)biscarbamate
Actelion Java MolfileCreator 1.0

 81 81  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.3691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.2211   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.7030   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -2.1338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.4194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    2.1708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    1.6034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -2.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.6651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.9725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    0.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    2.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -4.2676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.7743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    3.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -4.9707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    4.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    1.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    3.9963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -4.1690   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -6.4014   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349    2.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    5.3654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2146    4.7980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -7.1045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    6.1671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163    3.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5837    5.5997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -6.3028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -8.5353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3730    4.3786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8806    6.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9528    6.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -7.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -4.7240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -9.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7545    5.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497    7.7705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3218    7.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -8.4366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550  -10.6691   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141  -11.3845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881  -12.8152   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832  -10.5827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522  -11.2981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213  -10.4964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904  -11.2118   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644  -12.6425   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595  -10.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9432  -12.5685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337  -12.5685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4384  -14.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0286  -11.1254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077  -13.9993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0172  -13.9993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124  -15.5041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912  -15.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817  -15.4301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865  -16.9348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557  -16.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652  -16.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605  -18.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2392  -18.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297  -18.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7345  -19.7964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037  -19.7224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132  -19.7224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085  -21.2271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3872  -21.1531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777  -21.1531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8825  -22.6579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517  -22.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612  -22.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565  -24.0887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257  -24.0147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353  -24.0147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305  -25.5194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-(ethyl((heptadecafluorooctyl)sulphonyl)amino)ethyl) (4-methyl-1,3-phenylene)biscarbamate

>  <INPUT>
DTXSID9066673

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9066673

>  <PREFERRED_NAME>
Bis(2-(ethyl((heptadecafluorooctyl)sulphonyl)amino)ethyl) (4-methyl-1,3-phenylene)biscarbamate

>  <CASRN>
21055-88-9

>  <INCHIKEY>
UTFFCBMSUHQFKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl} (4-methyl-1,3-phenylene)biscarbamate

>  <SMILES>
CCN(CCOC(=O)NC1=CC=C(C)C(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C33H26F34N4O8S2/c1-4-70(80(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60)8-10-78-16(72)68-14-7-6-13(3)15(12-14)69-17(73)79-11-9-71(5-2)81(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63/h6-7,12H,4-5,8-11H2,1-3H3,(H,68,72)(H,69,73)

>  <MOLECULAR_FORMULA>
C33H26F34N4O8S2

>  <AVERAGE_MASS>
1316.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1316.064913703

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-(ethyl(nonafluorobutanesulphonyl)amino)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.2107   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.3854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -0.7114   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    0.8113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -0.4119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.6225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -0.6116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    3.0079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    2.4338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.1997   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    1.2107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    3.8192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    3.2451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656   -0.5117   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    2.0219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    4.6305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    4.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -1.7349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.2231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770    0.8612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -0.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -1.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -0.3120   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313   -1.0234   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    1.2855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200   -2.2591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552    0.3370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669   -1.7473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    2.0968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7556   -2.9830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2783   -0.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025   -2.4712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9912   -3.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5264   -1.0983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0381   -3.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2269   -4.4183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -1.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2738   -3.9066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4625   -5.1422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976   -2.5336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   -4.6305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-(ethyl(nonafluorobutanesulphonyl)amino)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID8070885

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070885

>  <PREFERRED_NAME>
Bis(2-(ethyl(nonafluorobutanesulphonyl)amino)ethyl) hydrogen phosphate

>  <CASRN>
67939-91-7

>  <INCHIKEY>
UNHYIZUGCWLZHI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H19F18N2O8PS2/c1-3-35(46(39,40)15(31,32)11(21,22)9(17,18)13(25,26)27)5-7-43-45(37,38)44-8-6-36(4-2)47(41,42)16(33,34)12(23,24)10(19,20)14(28,29)30/h3-8H2,1-2H3,(H,37,38)

>  <MOLECULAR_FORMULA>
C16H19F18N2O8PS2

>  <AVERAGE_MASS>
804.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
804.00330186

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-(perfluoro-7-methyloctyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.2274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.7048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    0.7899   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.3732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.8750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    0.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -1.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.9600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -1.0572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826    1.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659   -0.5347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -0.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    2.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    1.7499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.7621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    0.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -1.2395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    0.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    3.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.5398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343   -2.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0290    0.1337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6123   -1.9443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964    1.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    3.9130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189    3.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953   -3.1717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4022   -0.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9855   -2.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5237    2.1023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290    4.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463    4.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2807   -3.8765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7754   -1.2760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3587   -3.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    2.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564    5.4928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736    4.9216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6990   -1.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6539   -4.5813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7319   -4.0710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837    6.2948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785    6.2948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3430    4.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0271   -5.2983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5218   -5.2983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9471   -3.0502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6833    7.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058    5.5900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    7.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4124    3.1717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6797    4.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3222    2.9773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3117   -6.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8950   -4.5084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8169   -6.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1623   -2.0294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4296   -3.5120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0721   -1.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 49 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 52 62  1  0  0  0  0
 53 63  1  0  0  0  0
 53 64  1  0  0  0  0
 53 65  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-(perfluoro-7-methyloctyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID80229474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80229474

>  <PREFERRED_NAME>
Bis(2-(perfluoro-7-methyloctyl)ethyl) hydrogen phosphate

>  <CASRN>
78974-41-1

>  <INCHIKEY>
HWYXDLNPCZITLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H9F38O4P/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60/h1-4H2,(H,61,62)

>  <MOLECULAR_FORMULA>
C22H9F38O4P

>  <AVERAGE_MASS>
1090.223

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1089.963165962

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-(perfluorododecyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 83 82  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.3735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.6653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.7940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.5365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    0.9228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -0.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -0.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -0.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    2.4250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887   -0.1931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.8456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -1.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2407   -1.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    3.2190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334    0.6009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    2.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    0.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5755   -2.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6142   -1.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    4.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    1.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576    3.4336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4082   -0.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489   -2.9830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9877   -2.4036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    4.8071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6228    2.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    4.2277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7817   -1.0301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3224   -3.6482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3611   -3.0688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082    5.6011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8675    2.9830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470    5.0217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1551   -1.6954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6958   -4.3135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7346   -3.7341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    6.3952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122    3.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    5.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5286   -2.3606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0693   -4.9788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1080   -4.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3569    4.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8976    7.1892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9363    6.6098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9021   -3.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4428   -5.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4815   -5.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016    5.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1423    7.9832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1810    7.4038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2755   -3.7019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8162   -6.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8549   -5.7406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    6.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3870    8.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4257    8.1978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6490   -4.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1789   -6.9853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2284   -6.4059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1017    6.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6317    9.5713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6704    8.9919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0224   -5.0324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5631   -7.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6019   -7.0712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9151    9.7859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3357    7.7472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8764   10.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9753   -7.7364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3959   -5.6977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9366   -8.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-(perfluorododecyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID50206378

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50206378

>  <PREFERRED_NAME>
Bis(2-(perfluorododecyl)ethyl) hydrogen phosphate

>  <CASRN>
57677-99-3

>  <INCHIKEY>
BRIQAVTVXOWEGR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H9F50O4P/c29-5(30,7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)21(61,62)23(65,66)25(69,70)27(73,74)75)1-3-81-83(79,80)82-4-2-6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(59,60)22(63,64)24(67,68)26(71,72)28(76,77)78/h1-4H2,(H,79,80)

>  <MOLECULAR_FORMULA>
C28H9F50O4P

>  <AVERAGE_MASS>
1390.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1389.944003918

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-(perfluorooctyl)ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.7004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.2165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.3640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.7864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    2.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -2.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    2.8754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -0.7127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -3.7110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -2.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    4.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    1.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914    2.9491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -3.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -2.1381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    4.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    1.5237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8643    3.0228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533   -0.5652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533   -3.5635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524   -2.0644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    4.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    1.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4372    3.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787   -0.4915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787   -3.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -1.9907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    4.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    1.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0100    3.1703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9041   -0.4178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9041   -3.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4033   -1.9169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0838    4.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0838    1.7449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5829    3.2440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -0.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -3.3423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8287   -1.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566    4.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566    1.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1558    3.3178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7549   -0.2703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7549   -3.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2541   -1.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2295    4.8906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2295    1.8923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7286    3.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6795   -1.6957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -0.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -3.1949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3015    3.4652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8023    4.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8023    1.9661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-(perfluorooctyl)ethyl) hydrogen phosphate

>  <INPUT>
DTXSID90218051

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90218051

>  <PREFERRED_NAME>
Bis(2-(perfluorooctyl)ethyl) hydrogen phosphate

>  <CASRN>
678-41-1

>  <INCHIKEY>
AFWOYEYXUDHGHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)

>  <MOLECULAR_FORMULA>
C20H9F34O4P

>  <AVERAGE_MASS>
990.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
989.96955331

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-{ethyl[(perfluoroheptyl)sulfonyl]amino}ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.0866   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.4473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -1.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.6576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.1484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -1.0638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -1.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    1.7318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    0.2227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    2.8946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -1.1999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    1.8060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    0.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    2.9688   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    1.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -1.1257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9168    0.3711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.5463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    3.0430   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    4.5398   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910    1.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910   -1.0515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4878    0.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    4.4161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620    2.0287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620   -0.9772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0712    0.5195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899    4.5027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1454   -0.9030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1454    2.1029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6545    0.5938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073    5.8634   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4299    5.9500   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    7.2365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681    7.5086   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557    4.5151   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    6.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    8.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7906    7.5952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7906    4.5893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2997    6.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2255    7.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2255    4.6635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7347    6.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604    7.7436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604    4.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1696    6.2469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0954    7.8179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0954    4.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6045    6.3211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5303    7.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5303    4.8862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0271    6.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9528    7.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9528    4.9604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4620    6.4695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3878    5.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3878    8.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8969    6.5437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-{ethyl[(perfluoroheptyl)sulfonyl]amino}ethyl) hydrogen phosphate

>  <INPUT>
DTXSID8070887

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8070887

>  <PREFERRED_NAME>
Bis(2-{ethyl[(perfluoroheptyl)sulfonyl]amino}ethyl) hydrogen phosphate

>  <CASRN>
67939-93-9

>  <INCHIKEY>
YCAARETZDBIMDL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56)

>  <MOLECULAR_FORMULA>
C22H19F30N2O8PS2

>  <AVERAGE_MASS>
1104.45

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1103.984139816

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(2-{ethyl[(perfluorooctyl)sulfonyl]amino}ethyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 71 70  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -1.2830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.4283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.5568   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.7020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.3631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -1.9609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -0.5810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    2.1303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.4041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -0.1937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    0.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    2.8324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    2.1061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.7262   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    0.8231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    3.5344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    2.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8025    0.1695   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    4.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    3.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -1.1136   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.3873   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045    1.5977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    2.2272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    4.9385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    4.2122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4896    0.5326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550    2.9292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    5.6405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    4.9143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9179   -0.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380    3.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    6.3425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2643    5.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1767    0.8957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    6.3183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211    4.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    7.0446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6050    0.3389   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0920    2.4450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0482   -0.9441   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3070    1.7672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0333   -0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8090    3.1471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4765   -1.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7353    1.2104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4616   -0.7747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9048   -2.0577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1636    0.6536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8899   -1.3315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3331   -2.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5919    0.0968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3181   -1.8882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7614   -3.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0202   -0.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7464   -2.4450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1896   -3.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4485   -1.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1747   -3.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6179   -4.2849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8767   -1.5735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6030   -3.5586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0462   -4.8416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3050   -2.1303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0313   -4.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4596   -4.6722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4745   -5.3984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7333   -2.6871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(2-{ethyl[(perfluorooctyl)sulfonyl]amino}ethyl) hydrogen phosphate

>  <INPUT>
DTXSID2062747

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2062747

>  <PREFERRED_NAME>
Bis(2-{ethyl[(perfluorooctyl)sulfonyl]amino}ethyl) hydrogen phosphate

>  <CASRN>
2965-52-8

>  <INCHIKEY>
BZZAKKWGRKFWJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H19F34N2O8PS2/c1-3-59(70(63,64)23(55,56)19(45,46)15(37,38)11(29,30)9(25,26)13(33,34)17(41,42)21(49,50)51)5-7-67-69(61,62)68-8-6-60(4-2)71(65,66)24(57,58)20(47,48)16(39,40)12(31,32)10(27,28)14(35,36)18(43,44)22(52,53)54/h3-8H2,1-2H3,(H,61,62)

>  <MOLECULAR_FORMULA>
C24H19F34N2O8PS2

>  <AVERAGE_MASS>
1204.46

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1203.977752468

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.8154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.2079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.4265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.6309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    3.0234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    2.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    3.8388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    1.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    3.2617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    4.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    2.0198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    4.0771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    3.3495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    4.1650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9357    3.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604    1.9821   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777    4.2528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196    3.5252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6616    4.3406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5863    5.9464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035    3.6130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455    4.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3875    3.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6294    4.5162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140    5.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3570    3.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8714    5.3317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0560    6.7242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5990    4.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1133    6.1596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2979    7.5521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410    4.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3553    6.9751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5973    7.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0829    5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5399    8.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

>  <INPUT>
DTXSID40728796

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40728796

>  <PREFERRED_NAME>
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

>  <CASRN>
508194-70-5

>  <INCHIKEY>
DVQHEDSMPBFNOO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2

>  <MOLECULAR_FORMULA>
C16H12F18O4

>  <AVERAGE_MASS>
610.239

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
610.0448158

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.6922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.3966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -2.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -2.1010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.7530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -3.3034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923   -2.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817   -1.4574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -4.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -3.4977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5297   -2.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -4.7000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0884   -4.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8778   -2.8419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840   -5.3923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4365   -4.8943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7845   -4.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1326   -4.8093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4806   -4.0199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5535   -2.4654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8287   -4.7243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9016   -6.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -3.9349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5248   -4.6393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5977   -6.0481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8729   -3.8499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2210   -4.5543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5690   -3.7649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9171   -4.4693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7065   -3.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2127   -5.6716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2652   -5.1615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0546   -3.8134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5608   -6.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6132   -5.8659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4026   -4.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9088   -7.0682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9613   -6.5703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7507   -5.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2690   -7.7726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3094   -7.2747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0988   -5.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6050   -8.4770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6574   -7.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0055   -8.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.4468   -6.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.9530   -9.1814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate

>  <INPUT>
DTXSID10896057

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896057

>  <PREFERRED_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate

>  <CASRN>
49676-56-4

>  <INCHIKEY>
INMZEORJCBRDMK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H12F26O4/c1-7(9(49)51-5-3-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)6-8(48)50-4-2-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h1-6H2

>  <MOLECULAR_FORMULA>
C21H12F26O4

>  <AVERAGE_MASS>
822.281

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
822.032041104

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.7005   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    1.3641   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.7865   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.1429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.4378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -2.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    2.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -2.2857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    2.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -0.7128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -3.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021   -2.2120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    4.4486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    1.4501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    2.9493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -3.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -2.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    4.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    1.5238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    3.0231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -0.5653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -3.5638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531   -2.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9509    4.5961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9509    1.5976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4502    3.0968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -0.4916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -3.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786   -1.9908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5239    4.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5239    1.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0232    3.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049   -0.4178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049   -3.4163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4041   -1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0969    4.7435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0969    1.7450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    3.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296   -1.8433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3304   -0.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3304   -3.3426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1691    3.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699    4.8173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699    1.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

>  <INPUT>
DTXSID50561590

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50561590

>  <PREFERRED_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

>  <CASRN>
57677-95-9

>  <INCHIKEY>
ZDYYWMSLMLTXDM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

>  <SMILES>
OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)

>  <MOLECULAR_FORMULA>
C16H9F26O4P

>  <AVERAGE_MASS>
790.176

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
789.982328006

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.7933   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    0.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    0.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.9219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.9219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886    0.2573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.3216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.7152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    1.6294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -0.9862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -0.4074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    3.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.4717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    2.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540    0.9648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -1.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -1.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    3.8806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    1.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610    3.3017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0261    0.3002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682   -2.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050   -1.7366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678    4.6739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    2.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045    4.0950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3983   -0.3645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404   -2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9772   -2.4013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    5.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    2.8515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480    4.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7704   -1.0291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -3.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3493   -3.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127    3.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548    6.2604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915    5.6815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1426   -1.6937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6847   -4.3094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7214   -3.7305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8562    4.4380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3983    7.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351    6.4748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5147   -2.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0568   -4.9740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0936   -4.3951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6786    7.2681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    5.2313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418    7.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4657   -5.0598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8869   -3.0230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4290   -5.6387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide

>  <INPUT>
DTXSID70195598

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70195598

>  <PREFERRED_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide

>  <CASRN>
42977-21-9

>  <INCHIKEY>
PFSDZNASIFXROJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane

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

>  <INCHI_STRING>
InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

>  <MOLECULAR_FORMULA>
C20H8F34S2

>  <AVERAGE_MASS>
958.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
957.952450148

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-1-oxohexyl)peroxide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    1.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.1490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -1.3660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.2915   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.2915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -2.8064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -2.7319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -2.7319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -4.2469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -4.1724   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -4.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -5.6874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -5.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -5.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -7.1278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -7.8357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -7.8357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -9.2761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -9.9840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -9.1768   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678  -11.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573  -11.3499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273  -11.3499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423  -12.8649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018  -12.7904   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318  -12.7904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168  -14.3054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063  -14.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763  -14.2309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913  -15.7458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508  -15.6713   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808  -15.6713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658  -17.1863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254  -17.1118   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403  -18.6268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553  -17.1118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-1-oxohexyl)peroxide

>  <INPUT>
DTXSID20881318

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881318

>  <PREFERRED_NAME>
Bis(3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-1-oxohexyl)peroxide

>  <CASRN>
28285-49-6

>  <INCHIKEY>
XIEKHWZMGUGSHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(=O)OOC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1/C12Cl6F16O4/c13-5(23,9(27,28)7(15,25)11(17,31)32)3(19,20)1(35)37-38-2(36)4(21,22)6(14,24)10(29,30)8(16,26)12(18,33)34

>  <MOLECULAR_FORMULA>
C12Cl6F16O4

>  <AVERAGE_MASS>
724.8

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
721.7672253

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(3-(perfluorooctyl)-2-hydroxypropyl) hydrogen phosphate
Actelion Java MolfileCreator 1.0

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -1.5192   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.7794   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.7133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    1.1757   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -0.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -0.4095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -1.8098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    1.9551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257   -0.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -0.0396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2524    0.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -1.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -0.5945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657   -0.9511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975    1.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923    1.0172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505    0.8322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -1.8758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771   -1.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056   -0.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374    2.4571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322    1.7305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -2.4307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584   -1.7041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8455    0.4624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5773    3.1704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5721    2.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0133   -0.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451   -2.9855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398   -2.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2854    1.1757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0172    3.8838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0120    3.1572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265   -3.5403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2947   -0.8322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212   -2.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7253    1.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4571    4.5971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4519    3.8706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3079   -4.0951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760   -1.3871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2894   -3.3686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1652    2.6024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8971    5.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8786    4.5839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760   -4.6500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8442   -1.9419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5708   -3.9234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5919    3.3157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3237    6.0238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3185    5.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1256   -2.4967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8574   -5.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8521   -4.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7636    6.7372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0318    4.0291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7584    6.0106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(3-(perfluorooctyl)-2-hydroxypropyl) hydrogen phosphate

>  <INPUT>
DTXSID40893554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893554

>  <PREFERRED_NAME>
Bis(3-(perfluorooctyl)-2-hydroxypropyl) hydrogen phosphate

>  <CASRN>
170004-70-3

>  <INCHIKEY>
NJPNWBVASFWZAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl) hydrogen phosphate

>  <SMILES>
OC(COP(O)(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H13F34O6P/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)1-5(57)3-61-63(59,60)62-4-6(58)2-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h5-6,57-58H,1-4H2,(H,59,60)

>  <MOLECULAR_FORMULA>
C22H13F34O6P

>  <AVERAGE_MASS>
1050.259

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1049.990682679

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.9025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.6422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.3935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -2.5932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -2.0963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -0.7513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -3.2960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -2.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678   -1.4541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -3.9988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7252   -3.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -2.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0224   -4.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703   -4.2048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579   -2.8597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796   -5.4044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -4.9076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7604   -4.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1054   -4.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4505   -4.0351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7955   -4.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8682   -6.1436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1406   -3.9503   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4856   -4.6531   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8307   -3.8655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9034   -2.3145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1757   -4.5683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5208   -3.7807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8658   -4.4835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2109   -3.6959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5559   -4.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3436   -3.0536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8652   -5.5983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9010   -5.1015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6886   -3.7564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1982   -6.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2460   -5.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0337   -4.4593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.5432   -7.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5911   -6.5071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.3787   -5.1621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8883   -7.7068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.9361   -7.2099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.7117   -5.8649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.2333   -8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2812   -7.9007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.6262   -8.6035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0688   -6.5556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5784   -9.1003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate

>  <INPUT>
DTXSID70747930

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70747930

>  <PREFERRED_NAME>
Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate

>  <CASRN>
462996-01-6

>  <INCHIKEY>
DYPPJKHPJMGHKW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)N=NC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2

>  <MOLECULAR_FORMULA>
C20H12F26N2O4

>  <AVERAGE_MASS>
838.284

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
838.038189112

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(Perfluorooctylsulfonyl)amine
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -1.2538   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.3835   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    0.7998   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.6701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    0.1297   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.9239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -1.3403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.5132   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.1241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.5404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -2.5941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.0432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -2.0212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -1.7942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.2106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -3.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -2.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    0.1729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -2.4643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.8915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -1.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -3.9451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -3.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -0.5080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -3.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -2.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -1.9888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365   -4.6261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3010   -4.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -1.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -3.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7765   -3.2426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008   -2.6589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200   -5.2962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6845   -4.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467   -1.8591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -4.4964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.9127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843   -3.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0143   -5.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0680   -5.3935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7005   -2.5292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305   -5.1665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841   -4.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4514   -6.0636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8678   -4.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3978   -6.6473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651   -3.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843   -5.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5379   -5.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7917   -5.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -3.8803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381   -6.5176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(Perfluorooctylsulfonyl)amine

>  <INPUT>
DTXSID90461500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90461500

>  <PREFERRED_NAME>
Bis(Perfluorooctylsulfonyl)amine

>  <CASRN>
39847-41-1

>  <INCHIKEY>
FKDMKFQVVFJJFZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)octane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16HF34NO4S2/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)56(52,53)51-57(54,55)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h51H

>  <MOLECULAR_FORMULA>
C16HF34NO4S2

>  <AVERAGE_MASS>
981.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
980.880407406

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(heneicosafluorodecyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.2443   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.3730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.7938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -1.3301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190   -2.0058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    2.3813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -2.6709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    3.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    3.1750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -3.9152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -3.3467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.9308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    4.5480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    3.9688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -4.5909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -1.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379   -4.0117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    5.3418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    4.7626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5729   -5.2560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317   -2.6387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109   -4.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307    3.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    6.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    5.5563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9459   -5.9317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4047   -3.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9839   -5.3525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    6.9293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749    4.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    6.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3189   -6.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7777   -3.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3569   -6.0283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604    7.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    5.1058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    7.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6919   -7.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1506   -4.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7299   -6.6933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047    8.5168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    5.8996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    7.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1029   -7.3691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5236   -5.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0648   -7.9376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870    8.7313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6489    9.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1077    6.6933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(heneicosafluorodecyl)phosphinic acid

>  <INPUT>
DTXSID70881308

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881308

>  <PREFERRED_NAME>
Bis(heneicosafluorodecyl)phosphinic acid

>  <CASRN>
52299-27-1

>  <INCHIKEY>
DEENCVDXCNHHAM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphinic acid

>  <SMILES>
[H]C([H])(C([H])([H])P(O)(=O)C([H])([H])C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H9F34O2P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57(55,56)4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)

>  <MOLECULAR_FORMULA>
C20H9F34O2P

>  <AVERAGE_MASS>
958.209

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
957.97972407

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(heptadecafluorooctyl) 2-methylidenebutanedioate
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.6944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.9004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -1.4009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -2.0953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -0.7431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -3.3013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -2.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006   -1.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -4.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -3.5084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5528   -2.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -4.7144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -4.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049   -2.8627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066   -5.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4653   -4.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2571   -3.5571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7709   -6.1153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8175   -5.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6093   -4.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1109   -6.8097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1697   -6.3102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5219   -5.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5950   -3.9591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8741   -6.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9471   -7.6380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2262   -5.4331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5784   -6.1397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6515   -7.5528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9306   -5.3357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2828   -6.0422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0746   -4.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5763   -7.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6350   -6.7366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4268   -5.3844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9284   -7.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9872   -7.4431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7790   -6.0909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2806   -8.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3394   -8.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1312   -6.7975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6328   -9.3557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6916   -8.8562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4834   -7.5040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9850  -10.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0437   -9.5628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8356   -8.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3494  -10.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3959  -10.2693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1878   -8.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6894  -11.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.7481  -10.9759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.1003  -11.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.5399   -9.6237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0416  -12.1819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(heptadecafluorooctyl) 2-methylidenebutanedioate

>  <INPUT>
DTXSID90896116

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896116

>  <PREFERRED_NAME>
Bis(heptadecafluorooctyl) 2-methylidenebutanedioate

>  <CASRN>
243977-25-5

>  <INCHIKEY>
FJDNRGZXGFXROS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(heptadecafluorooctyl) 2-methylidenebutanedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)CC(=C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H4F34O4/c1-3(5(57)59-21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51)2-4(56)58-20(52,53)16(42,43)12(34,35)8(26,27)6(22,23)10(30,31)14(38,39)18(46,47)48/h1-2H2

>  <MOLECULAR_FORMULA>
C21H4F34O4

>  <AVERAGE_MASS>
966.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
965.956666151

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(heptadecafluorooctyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.3735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.6653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.7940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.7082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.9100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.1675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.4507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.5881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.9958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    0.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    2.9615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -3.2405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -0.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -2.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.1761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -3.9058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879   -1.2876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -3.3371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    1.9314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    4.5496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    3.9702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -4.5818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6614   -1.9636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408   -4.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    2.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    5.3436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    4.7642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -5.2471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348   -2.6289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6143   -4.6676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1335    3.5195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    6.1377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    5.5583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9490   -5.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4083   -3.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9877   -5.3329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    4.3135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189    6.9317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576    6.3523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3612   -6.0089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3225   -6.5776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7818   -3.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    7.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    5.1076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    7.7258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(heptadecafluorooctyl)phosphinic acid

>  <INPUT>
DTXSID80543001

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80543001

>  <PREFERRED_NAME>
Bis(heptadecafluorooctyl)phosphinic acid

>  <CASRN>
40143-79-1

>  <INCHIKEY>
BELPOXSOCHBAEX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(heptadecafluorooctyl)phosphinic acid

>  <SMILES>
OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16HF34O2P/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)53(51,52)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h(H,51,52)

>  <MOLECULAR_FORMULA>
C16HF34O2P

>  <AVERAGE_MASS>
902.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
901.917123812

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(nonafluorobutyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.2442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.3729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.7937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.6650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    2.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.4505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.5874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.7079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.9092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -1.3407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    0.3432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.9603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.3811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.5849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -2.0164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    1.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    3.7540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -3.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916   -2.6814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    3.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.9306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    4.5477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -3.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -3.9256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -1.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(nonafluorobutyl)phosphinic acid

>  <INPUT>
DTXSID60556851

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60556851

>  <PREFERRED_NAME>
Bis(nonafluorobutyl)phosphinic acid

>  <CASRN>
52299-25-9

>  <INCHIKEY>
WAZIDHPTVNFDQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(nonafluorobutyl)phosphinic acid

>  <SMILES>
OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF18O2P/c9-1(10,5(17,18)19)3(13,14)7(23,24)29(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22/h(H,27,28)

>  <MOLECULAR_FORMULA>
C8HF18O2P

>  <AVERAGE_MASS>
502.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.942673204

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(pentacosafluorododecyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 77 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.2073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.3582   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.6917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    2.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.6349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.6032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.0252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -2.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    3.0056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    2.4523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -3.2949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -0.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -2.7667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.2450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    3.8231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    3.2697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.4085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -3.9866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -3.4709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.0624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    4.6405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    4.0872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -4.6908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581   -2.1253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989   -4.1752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    2.8925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    5.4579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    4.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323   -5.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9289   -2.8296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4696   -4.8794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    3.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    6.2879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    5.7220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157   -6.1119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122   -3.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8530   -5.5963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    7.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    4.5399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    6.5395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2242   -6.8413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7081   -4.2758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2489   -6.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    7.9354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    5.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8907    7.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6578   -7.5833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1418   -5.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6574   -7.0425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487    8.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578    6.2125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483    8.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6132   -5.7849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1292   -8.3378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0659   -7.7719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4692    9.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532    7.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4059    8.9918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   -9.1301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1474   -6.6023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4618   -8.5013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8651   10.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365    7.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6509    9.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8452   -9.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3864   -9.9601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7823   -7.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8833   10.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4245   11.4189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205    9.0169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(pentacosafluorododecyl)phosphinic acid

>  <INPUT>
DTXSID90881305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881305

>  <PREFERRED_NAME>
Bis(pentacosafluorododecyl)phosphinic acid

>  <CASRN>
63225-54-7

>  <INCHIKEY>
GSPDBXPMTTYLFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(pentacosafluorododecyl)phosphinic acid

>  <SMILES>
OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24HF50O2P/c25-1(26,5(33,34)9(41,42)13(49,50)17(57,58)21(65,66)67)3(29,30)7(37,38)11(45,46)15(53,54)19(61,62)23(71,72)77(75,76)24(73,74)20(63,64)16(55,56)12(47,48)8(39,40)4(31,32)2(27,28)6(35,36)10(43,44)14(51,52)18(59,60)22(68,69)70/h(H,75,76)

>  <MOLECULAR_FORMULA>
C24HF50O2P

>  <AVERAGE_MASS>
1302.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1301.89157442

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(perfluoro(1-[(3,6-dimethyl-1,4-dioxan-2-yl)oxy]ethyl)) ketone
Actelion Java MolfileCreator 1.0

 54 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    2.1761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    2.1761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    3.7587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    2.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    3.7587   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.9520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    5.1312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    4.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    3.8329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.2720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    1.0262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    5.9225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    5.9225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    2.3987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    3.9071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    5.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    5.9966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    4.5624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    5.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    7.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    3.8576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    6.0956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    9.1619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    7.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.3706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    7.1218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    6.8992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    4.8715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    8.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    3.6474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.6474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    5.6628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    8.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    9.9408   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    7.9255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   10.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    6.5901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    8.9517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.8621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   11.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157   10.5096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   12.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398    7.8884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    5.7988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    5.5268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   10.8558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   11.9933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   13.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   13.4770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   13.9345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
  8 11  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(perfluoro(1-[(3,6-dimethyl-1,4-dioxan-2-yl)oxy]ethyl)) ketone

>  <INPUT>
DTXSID40880520

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880520

>  <PREFERRED_NAME>
Bis(perfluoro(1-[(3,6-dimethyl-1,4-dioxan-2-yl)oxy]ethyl)) ketone

>  <CASRN>
61097-96-9

>  <INCHIKEY>
CBUWIAZYOKAVDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,5-Dideoxy-1,1,1,5,5,5-hexafluoro-2,4-di-C-fluoro-2,4-bis-O-{[2,3,5,5,6-pentafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-yl]}pent-3-ulose

>  <SMILES>
FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(=O)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17F30O7/c18-2(8(24,25)26,49-16(46)6(22,12(36,37)38)51-14(42,43)4(20,53-16)10(30,31)32)1(48)3(19,9(27,28)29)50-17(47)7(23,13(39,40)41)52-15(44,45)5(21,54-17)11(33,34)35

>  <MOLECULAR_FORMULA>
C17F30O7

>  <AVERAGE_MASS>
886.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
885.91649723

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(perfluorobutyryl)peroxide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.2005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.6253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    2.4380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    3.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    4.8510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    2.5255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    3.3382   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    2.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.1627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    3.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6272    2.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    4.8135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1398    4.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272    5.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3776    5.0511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6153    5.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1027    3.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649    6.4388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(perfluorobutyryl)peroxide

>  <INPUT>
DTXSID50452833

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50452833

>  <PREFERRED_NAME>
Bis(perfluorobutyryl)peroxide

>  <CASRN>
336-64-1

>  <INCHIKEY>
JUTIIYKOQPDNEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F14O4/c9-3(10,5(13,14)7(17,18)19)1(23)25-26-2(24)4(11,12)6(15,16)8(20,21)22

>  <MOLECULAR_FORMULA>
C8F14O4

>  <AVERAGE_MASS>
426.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.957302762

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(perfluoroisopropyl)ketone
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.3710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.3710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -2.8916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -4.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -4.0507   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -1.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -5.7831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -4.2626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -4.2626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.0499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -2.1562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.3336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.7603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -2.8791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -1.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -3.3901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(perfluoroisopropyl)ketone

>  <INPUT>
DTXSID4074855

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4074855

>  <PREFERRED_NAME>
Bis(perfluoroisopropyl)ketone

>  <CASRN>
813-44-5

>  <INCHIKEY>
GRVMOMUDALILLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,5,5,5-Octafluoro-2,4-bis(trifluoromethyl)pentan-3-one

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

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(tridecafluorohexyl) disulphide
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.7925   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.7925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    0.1178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    2.1633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -0.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.5850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    1.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -1.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.9559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    0.3427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    0.8246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485   -1.7885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -1.2102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    3.7484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    1.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759    0.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -2.4525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -1.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    4.5409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    1.9277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    3.9626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467   -0.5141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795   -3.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2250   -2.5489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    2.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    5.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    4.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0175   -1.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -3.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958   -3.2129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    5.5476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    3.5128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    6.1259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9667   -3.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3884   -1.8421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9318   -4.4552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(tridecafluorohexyl) disulphide

>  <INPUT>
DTXSID30239942

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30239942

>  <PREFERRED_NAME>
Bis(tridecafluorohexyl) disulphide

>  <CASRN>
93962-52-8

>  <INCHIKEY>
OCCOAYPOGQDEOQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-[(tridecafluorohexyl)disulfanyl]hexane

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

>  <INCHI_STRING>
InChI=1S/C12F26S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)39-40-12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34

>  <MOLECULAR_FORMULA>
C12F26S2

>  <AVERAGE_MASS>
702.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
701.902624586

>  <MOL_FILE>
MOL_FILE

$$$$
Bis(tridecafluorohexyl)phosphinic acid
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.2446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.3734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.7940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    2.1674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -0.4506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    1.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.7081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.9098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -1.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    2.9613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    2.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -2.5751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.1373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    3.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    3.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -3.2403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -2.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    1.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    4.5493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    3.9699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -3.9055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -3.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    2.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    5.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    4.7639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -4.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609   -1.9528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -4.0021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    5.5579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    3.5193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    6.1373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136   -4.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643   -5.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0342   -2.6287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Molecule Name>
Bis(tridecafluorohexyl)phosphinic acid

>  <INPUT>
DTXSID00786953

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00786953

>  <PREFERRED_NAME>
Bis(tridecafluorohexyl)phosphinic acid

>  <CASRN>
40143-77-9

>  <INCHIKEY>
NKHVPWOARFMIPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(tridecafluorohexyl)phosphinic acid

>  <SMILES>
OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12HF26O2P/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)41(39,40)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34/h(H,39,40)

>  <MOLECULAR_FORMULA>
C12HF26O2P

>  <AVERAGE_MASS>
702.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
701.929898508

>  <MOL_FILE>
MOL_FILE

$$$$
Bis-(1H,1H,7H-perfluoroheptyl) (1S,3R)-camphorate
Actelion Java MolfileCreator 1.0

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -2.7038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -1.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.8412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.1652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -3.0793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -2.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   -0.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.4957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -3.4097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -2.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -1.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.2167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    0.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -3.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.2467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787   -0.7510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -0.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761    1.6072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -0.9313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687   -1.7875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -1.7875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1027    0.5558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4632   -3.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9202   -0.5858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1455   -2.2381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0362   -3.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1091   -4.0406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7614   -3.9505   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730   -5.2723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9010   -5.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650   -6.4289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5919   -7.1650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -5.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -7.6757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409   -8.4117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -6.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -8.9074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -9.6584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -7.9761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118  -10.1541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388  -10.9052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -9.2228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758  -11.4009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878  -12.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291  -10.4696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248  -12.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677  -12.5424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110  -13.9244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Bis-(1H,1H,7H-perfluoroheptyl) (1S,3R)-camphorate

>  <INPUT>
DTXSID80880180

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880180

>  <PREFERRED_NAME>
Bis-(1H,1H,7H-perfluoroheptyl) (1S,3R)-camphorate

>  <CASRN>
2355-57-9

>  <INCHIKEY>
VPEPXOMYWDUPOA-RMLUDKJBSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

>  <SMILES>
CC1(C)[C@@H](CC[C@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3/t8-,14+/s2

>  <MOLECULAR_FORMULA>
C24H20F24O4

>  <AVERAGE_MASS>
828.382

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
828.097835036

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[(perfluoro-7-methyloctyl)-2-hydroxypropyl] hydrogen phosphate
Actelion Java MolfileCreator 1.0

 69 68  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.5838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.1244   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.3839   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.8649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.9947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.5136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.1191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.8976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -3.2435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -1.9894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    4.2815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    3.0273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -3.1138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    4.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -2.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -3.7192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -4.2382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    5.2761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    3.8057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    5.7951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -4.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628   -3.3733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -5.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.1896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    6.6600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    7.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -5.9681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6278   -4.4977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1088   -6.4871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033    6.5736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    8.0440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    8.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -7.0925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4927   -5.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9738   -7.6115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    7.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    9.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    9.9468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -8.2169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3577   -6.7465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8387   -8.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    9.3414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   10.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   11.3307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7143   -9.3414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2226   -7.8710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7036   -9.8603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197   10.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   12.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   12.7146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792  -10.4658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5686  -10.9848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4715   -8.2602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   13.5796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   14.0985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5090   11.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9525  -10.1198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4442  -11.5902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4335  -12.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8660   -6.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3364   -9.3846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8554   -7.3952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   13.4931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   14.9635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116   15.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   10.2279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   12.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6335   10.7469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 53 60  1  0  0  0  0
 54 61  1  0  0  0  0
 54 62  1  0  0  0  0
 54 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 56 66  1  0  0  0  0
 57 67  1  0  0  0  0
 57 68  1  0  0  0  0
 57 69  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[(perfluoro-7-methyloctyl)-2-hydroxypropyl] hydrogen phosphate

>  <INPUT>
DTXSID70881368

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881368

>  <PREFERRED_NAME>
Bis[(perfluoro-7-methyloctyl)-2-hydroxypropyl] hydrogen phosphate

>  <CASRN>
63295-20-5

>  <INCHIKEY>
WAMJRQKSJMEKEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl] hydrogen phosphate

>  <SMILES>
OC(COP(O)(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24H13F38O6P/c25-7(26,11(31,32)15(39,40)19(47,48)17(43,44)13(35,36)9(29,21(51,52)53)22(54,55)56)1-5(63)3-67-69(65,66)68-4-6(64)2-8(27,28)12(33,34)16(41,42)20(49,50)18(45,46)14(37,38)10(30,23(57,58)59)24(60,61)62/h5-6,63-64H,1-4H2,(H,65,66)

>  <MOLECULAR_FORMULA>
C24H13F38O6P

>  <AVERAGE_MASS>
1150.275

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1149.984295331

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.7875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    2.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.1267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    1.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -0.8965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    3.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    3.7072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    2.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.2786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    1.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -3.0045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -1.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.9076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.6961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.9626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    0.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -2.1201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -1.5870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    3.0166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -0.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.8107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576   -2.2897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    2.1443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    0.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    3.3558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266   -2.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -0.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -3.5133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury

>  <INPUT>
DTXSID20371103

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20371103

>  <PREFERRED_NAME>
Bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury

>  <CASRN>
120674-92-2

>  <INCHIKEY>
NPLOLZJLEABUQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C([Hg]C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/2C6F13.Hg/c2*7-2(8,5(15,16)6(17,18)19)1(3(9,10)11)4(12,13)14;

>  <MOLECULAR_FORMULA>
C12F26Hg

>  <AVERAGE_MASS>
838.68

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
839.929125

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[2,3,3,3-tetrafluoro-1-oxo-2-(trifluoromethyl)propyl] peroxide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.6989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    0.8434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.8917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.3857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -2.5785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.0482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -2.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.2893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    0.7350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -2.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -0.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -3.2653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    2.2773   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933    3.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5307    2.3737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656    4.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    4.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    6.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078    4.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    7.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5187    7.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    6.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3501    4.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801    6.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8079    3.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[2,3,3,3-tetrafluoro-1-oxo-2-(trifluoromethyl)propyl] peroxide

>  <INPUT>
DTXSID70763554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70763554

>  <PREFERRED_NAME>
Bis[2,3,3,3-tetrafluoro-1-oxo-2-(trifluoromethyl)propyl] peroxide

>  <CASRN>
111632-55-4

>  <INCHIKEY>
XCKKKAIEPFRARY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(F)C(F)(C(=O)OOC(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F14O4/c9-3(5(11,12)13,6(14,15)16)1(23)25-26-2(24)4(10,7(17,18)19)8(20,21)22

>  <MOLECULAR_FORMULA>
C8F14O4

>  <AVERAGE_MASS>
426.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.957302762

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[2-(perfluorohexyl)ethyl] fumarate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.8398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    2.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.7414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    2.1613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.4828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.2063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -0.6157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.8849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    0.8042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -1.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -2.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    0.1257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -3.2294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -0.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808   -2.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4997   -1.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688   -2.4629   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -1.6210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620   -0.0126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2568   -2.2870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4505   -1.4451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197   -2.1110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6945   -3.5687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385   -1.2691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2077   -1.9351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4266   -1.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6957   -1.7592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3742   -0.3518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8789   -3.0283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9648   -2.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6434   -1.0304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1481   -3.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2340   -3.1163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9125   -1.6964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4172   -4.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5031   -3.7948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1816   -2.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863   -5.0640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7722   -4.4734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4508   -3.0535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555   -5.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0288   -5.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2120   -6.4211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7073   -3.7320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2979   -5.8305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[2-(perfluorohexyl)ethyl] fumarate

>  <INPUT>
DTXSID40897032

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897032

>  <PREFERRED_NAME>
Bis[2-(perfluorohexyl)ethyl] fumarate

>  <CASRN>
24120-19-2

>  <INCHIKEY>
KTDHXHZTHVKJGC-OWOJBTEDSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2E)-but-2-enedioate

>  <SMILES>
[H]\C(=C(\[H])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2/b2-1+

>  <MOLECULAR_FORMULA>
C20H10F26O4

>  <AVERAGE_MASS>
808.254

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
808.01639104

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[2-iodo-3-(perfluorooctyl)propyl] adipate
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.3904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.6721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.6721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    2.4771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    3.0469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    0.9537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.0625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    1.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    2.3285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.2353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    2.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    1.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676   -0.9909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.4830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828    1.8455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7534    0.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -1.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232   -1.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    2.6505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1282    0.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -2.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6980   -1.9074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    1.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5030   -0.5326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9796   -3.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0728   -2.6258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    0.4954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    2.7372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8778   -1.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3544   -3.8519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4476   -3.3441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    2.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8224   -4.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2526   -1.9693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7292   -4.5703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.8239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3393    4.4093   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    2.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8660    2.9106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0609    4.2854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5844    1.6844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922    3.7157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2871    5.0905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106    2.4895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3184    4.5208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133    5.8956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0367    3.2946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5446    5.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395    6.7006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2629    4.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7707    6.1309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9657    7.5057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4891    4.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969    6.9360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153    5.7098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1918    8.3108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2231    7.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9415    6.5149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4180    9.1158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4493    8.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6755    9.3512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1676    7.3199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6442    9.9209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[2-iodo-3-(perfluorooctyl)propyl] adipate

>  <INPUT>
DTXSID50371095

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50371095

>  <PREFERRED_NAME>
Bis[2-iodo-3-(perfluorooctyl)propyl] adipate

>  <CASRN>
238742-84-2

>  <INCHIKEY>
XLQJVLIZYYUBIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecyl) hexanedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)COC(=O)CCCCC(=O)OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C28H18F34I2O4/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)5-9(63)7-67-11(65)3-1-2-4-12(66)68-8-10(64)6-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-10H,1-8H2

>  <MOLECULAR_FORMULA>
C28H18F34I2O4

>  <AVERAGE_MASS>
1318.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1317.87516

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] But-2-enedioate
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.7926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.7926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.8779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.8779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.2314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -0.3292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.6827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    0.1707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    3.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    0.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    2.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.9755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    3.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    1.2681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    3.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    2.5362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1208    0.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    4.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4500    4.0604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    2.8533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    5.4139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6572    4.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8278    0.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643    5.6456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644    3.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    6.2065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9009   -1.0486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1812    1.1584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5347    0.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8882    1.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2416    0.5487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5951    1.3413   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9486    0.6341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3021    1.4266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6555    0.7194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4481    2.0729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9605   -0.4877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0090    0.0122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8016    1.3657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3018   -1.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3625   -0.6950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1672    0.6584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6553   -1.9022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7159   -1.4022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5085   -0.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0087   -2.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0694   -2.1095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8620   -0.7560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3622   -3.3166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.4229   -2.8045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.7764   -3.5117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2277   -1.4510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7157   -4.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  3  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] But-2-enedioate

>  <INPUT>
DTXSID40371105

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40371105

>  <PREFERRED_NAME>
Bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] But-2-enedioate

>  <CASRN>
56927-83-4

>  <INCHIKEY>
TYMGDYKDZSSLJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl} but-2-enedioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCOC(=O)C=CC(=O)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C26H22F26O4S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-11-57-9-1-7-55-13(53)3-4-14(54)56-8-2-10-58-12-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4H,1-2,5-12H2

>  <MOLECULAR_FORMULA>
C26H22F26O4S2

>  <AVERAGE_MASS>
956.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
956.054433774

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]phenylphosphine
Actelion Java MolfileCreator 1.0

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    2.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    2.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.0994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    3.2055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -3.5906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.5906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    3.2055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.4973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -4.2988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    2.4973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -5.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    4.8952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -6.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -7.8895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    7.0819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    4.4728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    6.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -7.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -7.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -9.3307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    7.8770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    5.2679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    7.3055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -9.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -9.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755  -10.7719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    8.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816    6.0755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910    8.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658  -10.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342  -10.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500  -12.2132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    9.4922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.8831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    8.9083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403  -12.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088  -12.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246  -13.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1134   10.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292    7.6783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    9.7159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149  -13.5798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833  -13.5798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991  -15.0956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434   11.0950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8592    8.4858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3810   10.5234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894  -15.0211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579  -15.0211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737  -16.5368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5735   11.9025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1017    9.2934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   11.3310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640  -16.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324  -16.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482  -17.9781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8411   12.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8035   12.7101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3317   10.1010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228  -19.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385  -17.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070  -17.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]phenylphosphine

>  <INPUT>
DTXSID60475159

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60475159

>  <PREFERRED_NAME>
Bis[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]phenylphosphine

>  <CASRN>
892154-91-5

>  <INCHIKEY>
GMHNZJNJORCMQJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl](phenyl)phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C38H21F34P/c39-23(40,25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)35(63,64)37(67,68)69)16-14-18-6-10-21(11-7-18)73(20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(61,62)36(65,66)38(70,71)72/h1-13H,14-17H2

>  <MOLECULAR_FORMULA>
C38H21F34P

>  <AVERAGE_MASS>
1154.505

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1154.083795216

>  <MOL_FILE>
MOL_FILE

$$$$
Bis[N-methyl(perfluorobutyl)sulfonamidoethyl]phosphoric acid
Actelion Java MolfileCreator 1.0

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2100   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.3846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.7110   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.8108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    0.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    2.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.4116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.6341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.6112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.0187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    0.4116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.4449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.1996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    3.8295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    1.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    3.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -0.5114   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    2.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    4.6528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231    4.0915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    0.8607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -1.2225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -1.7339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -0.4116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -1.1227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0895   -0.2994   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244   -1.0104   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    1.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0479    0.3493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   -2.2453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5593   -1.7339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2703   -0.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -2.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7943   -2.4574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5178   -1.0852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9710   -3.6923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0292   -3.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7527   -1.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2184   -4.4033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2641   -3.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.1268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9876   -2.5198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4991   -4.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Molecule Name>
Bis[N-methyl(perfluorobutyl)sulfonamidoethyl]phosphoric acid

>  <INPUT>
DTXSID30893346

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893346

>  <PREFERRED_NAME>
Bis[N-methyl(perfluorobutyl)sulfonamidoethyl]phosphoric acid

>  <CASRN>
120945-47-3

>  <INCHIKEY>
WAMDJIYFKLYZRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CN(CCOP(O)(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F18N2O8PS2/c1-33(44(37,38)13(29,30)9(19,20)7(15,16)11(23,24)25)3-5-41-43(35,36)42-6-4-34(2)45(39,40)14(31,32)10(21,22)8(17,18)12(26,27)28/h3-6H2,1-2H3,(H,35,36)

>  <MOLECULAR_FORMULA>
C14H15F18N2O8PS2

>  <AVERAGE_MASS>
776.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
775.972001731

>  <MOL_FILE>
MOL_FILE

$$$$
Bis{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}(phenyl)phosphane
Actelion Java MolfileCreator 1.0

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.8055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -2.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -3.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    3.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -4.2876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    2.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    2.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -5.7250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    3.2962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -6.9518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    4.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -6.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -6.8775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -8.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    5.5392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.9121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    4.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -5.3409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -4.7709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -7.0262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -6.8031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -5.5020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -8.3150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -9.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -8.0175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -9.7772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    6.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.6593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    6.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    1.4994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    2.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    3.2591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    6.4190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    4.0521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    5.5392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329  -10.2357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -9.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181  -11.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    7.0262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    4.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135    6.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651  -12.6025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055  -11.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795  -10.8429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2518    6.7536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    7.6334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    4.8080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 38 48  1  0  0  0  0
 38 49  1  0  0  0  0
 38 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Bis{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}(phenyl)phosphane

>  <INPUT>
DTXSID10442957

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10442957

>  <PREFERRED_NAME>
Bis{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}(phenyl)phosphane

>  <CASRN>
322647-83-6

>  <INCHIKEY>
JKFFEJFWOMHYDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}(phenyl)phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(CC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C32H17F26P/c33-23(34,25(37,38)31(53,54)55)21(27(41,42)43,28(44,45)46)14-16-6-10-19(11-7-16)59(18-4-2-1-3-5-18)20-12-8-17(9-13-20)15-22(29(47,48)49,30(50,51)52)24(35,36)26(39,40)32(56,57)58/h1-13H,14-15H2

>  <MOLECULAR_FORMULA>
C32H17F26P

>  <AVERAGE_MASS>
926.42

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
926.065269783

>  <MOL_FILE>
MOL_FILE

$$$$
Bromotrifluoroethene
Actelion Java MolfileCreator 1.0

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.2793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -2.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.2089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.2113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.4882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
Bromotrifluoroethene

>  <INPUT>
DTXSID0060513

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0060513

>  <PREFERRED_NAME>
Bromotrifluoroethene

>  <CASRN>
598-73-2

>  <INCHIKEY>
AYCANDRGVPTASA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C2BrF3/c3-1(4)2(5)6

>  <MOLECULAR_FORMULA>
C2BrF3

>  <AVERAGE_MASS>
160.921

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
159.913547

>  <MOL_FILE>
MOL_FILE

$$$$
Bromotris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.2363   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    1.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    0.7886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    4.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.9165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    0.8313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -1.1936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    4.8811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    3.4317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    5.4566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    2.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -2.4299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    0.1705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -1.8544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    6.2452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    4.7958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    6.8207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    3.0693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.4689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    2.4938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -3.0906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -0.4902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -2.5258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    7.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    6.1600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    8.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    3.8580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    1.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    3.2825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -3.1866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5241   -3.7621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735   -1.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    9.5490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    8.9735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    7.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    4.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    2.0462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    4.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
M  END
>  <Molecule Name>
Bromotris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <INPUT>
DTXSID30583412

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30583412

>  <PREFERRED_NAME>
Bromotris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <CASRN>
240497-37-4

>  <INCHIKEY>
GHTDTEBNYTUTDL-UHFFFAOYSA-M

>  <IUPAC_NAME>
Bromotris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](Br)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/3C6H4F9.BrH.Sn/c3*1-2-3(7,8)4(9,10)5(11,12)6(13,14)15;;/h3*1-2H2;1H;/q;;;;+1/p-1

>  <MOLECULAR_FORMULA>
C18H12BrF27Sn

>  <AVERAGE_MASS>
939.865

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
939.871326

>  <MOL_FILE>
MOL_FILE

$$$$
Butan-2-one O,O',O''-((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silylidyne)oxime
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -0.7047   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    1.3722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.2239   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    0.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.1113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    2.7445   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -2.4478   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.5934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    4.1167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -3.6717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.9025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.2102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -2.0274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    5.4889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    4.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -4.8955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -3.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    2.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.7060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -0.4945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    6.8612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -6.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    3.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.4821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    2.5096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    3.8818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364    1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    3.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    4.6854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    2.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    4.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2842    2.9052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    5.5013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    4.9326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    5.7362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081    3.7087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    6.3049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
Butan-2-one O,O',O''-((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silylidyne)oxime

>  <INPUT>
DTXSID40240827

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40240827

>  <PREFERRED_NAME>
Butan-2-one O,O',O''-((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silylidyne)oxime

>  <CASRN>
94158-20-0

>  <INCHIKEY>
ZISUJVTZTBMJQZ-JSOHPWBTSA-N

>  <IUPAC_NAME>
(2E,2'E,2''E)-N,N',N''-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)silanetriyl]tris(oxy)}tri(butan-2-imine)

>  <SMILES>
CC\C(C)=N\O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O\N=C(/C)CC)O\N=C(/C)CC

>  <INCHI_STRING>
InChI=1S/C20H28F13N3O3Si/c1-7-12(4)34-37-40(38-35-13(5)8-2,39-36-14(6)9-3)11-10-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h7-11H2,1-6H3/b34-12+,35-13+,36-14+

>  <MOLECULAR_FORMULA>
C20H28F13N3O3Si

>  <AVERAGE_MASS>
633.526

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
633.169234428

>  <MOL_FILE>
MOL_FILE

$$$$
Butan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    1.3400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    0.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    2.1247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    2.6801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    3.4648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    1.9799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    5.0100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    2.7646   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.5795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    5.0825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    5.0825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    6.5553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    6.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    6.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    8.1005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.5211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    9.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    8.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    8.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223   -2.2092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Molecule Name>
Butan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID60896507

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896507

>  <PREFERRED_NAME>
Butan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
340034-57-3

>  <INCHIKEY>
UJKLXHUBMDNJOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCC(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H9F11O3/c1-3-4(2)23-5(22)6(11,8(14,15)16)24-10(20,21)7(12,13)9(17,18)19/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F11O3

>  <AVERAGE_MASS>
386.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.037603943

>  <MOL_FILE>
MOL_FILE

$$$$
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -1.3342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    1.6980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    0.2183   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.2614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    1.5646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -1.9527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -1.9527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    2.3409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922    0.8733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.9109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -3.3597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805    2.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.6993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    4.2572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -4.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -4.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    5.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110    5.6035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    5.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689    3.5659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159   -5.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    5.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587    5.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    6.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    6.8771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    6.8771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    8.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    9.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    8.4295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    8.4295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID40896520

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896520

>  <PREFERRED_NAME>
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
330154-39-7

>  <INCHIKEY>
TYVNTBOMXDFSAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CCC(C)OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F17O4/c1-3-4(2)32-5(31)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H9F17O4

>  <AVERAGE_MASS>
552.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.022937541

>  <MOL_FILE>
MOL_FILE

$$$$
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
Actelion Java MolfileCreator 1.0

 22 21  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.7003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -1.8956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -1.4006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -2.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -2.0888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -2.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -4.1896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010   -2.0043   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -2.7045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3814   -1.9197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136   -4.1051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4538   -0.3743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7216   -2.6200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0618   -1.8352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4020   -2.5355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1342   -0.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7422   -1.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate

>  <INPUT>
DTXSID80896721

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896721

>  <PREFERRED_NAME>
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate

>  <CASRN>
93080-42-3

>  <INCHIKEY>
BJEXEPYIVRVXQT-PRJDIBJQSA-N

>  <IUPAC_NAME>
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate

>  <SMILES>
CCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H14F7NO3/c1-4-5(2)22-7(20)6(3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)/t5?,6-/m1/s1

>  <MOLECULAR_FORMULA>
C11H14F7NO3

>  <AVERAGE_MASS>
341.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.086190456

>  <MOL_FILE>
MOL_FILE

$$$$
Butanamide, 2,2,3,3,4,4,4-heptafluoro-N-(1-methyl-2-phenylethyl)-
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -2.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.3862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -4.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -4.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -5.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -6.5667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -6.5667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -8.0288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -8.7473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -8.7473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519  -10.2093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509  -10.9278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041  -10.9278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265  -12.3898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797  -12.3898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787  -13.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
Butanamide, 2,2,3,3,4,4,4-heptafluoro-N-(1-methyl-2-phenylethyl)-

>  <INPUT>
DTXSID20347060

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20347060

>  <PREFERRED_NAME>
Butanamide, 2,2,3,3,4,4,4-heptafluoro-N-(1-methyl-2-phenylethyl)-

>  <CASRN>
1545-26-2

>  <INCHIKEY>
WRXHKYHBKGCSAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylpropan-2-yl)butanamide

>  <SMILES>
CC(CC1=CC=CC=C1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F7NO/c1-8(7-9-5-3-2-4-6-9)21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)

>  <MOLECULAR_FORMULA>
C13H12F7NO

>  <AVERAGE_MASS>
331.234

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
Butanamide, N,N'-(1,1'-biphenyl)-4,4'-diylbis(2,2,3,3,4,4,4-heptafluoro-
Actelion Java MolfileCreator 1.0

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -1.3803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.3803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.8360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -2.8360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -4.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -4.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -6.5504   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -6.5504   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -8.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -8.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -8.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023  -10.1895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375  -10.1895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952  -10.9173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705  -12.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634  -13.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282  -13.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387  -14.5564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035  -14.5564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964  -15.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717  -16.7399   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646  -17.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575  -16.6520   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399  -18.9233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461  -18.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842  -18.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152  -20.3790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214  -20.3037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595  -20.3037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905  -21.8346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658  -23.2903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967  -21.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348  -21.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Butanamide, N,N'-(1,1'-biphenyl)-4,4'-diylbis(2,2,3,3,4,4,4-heptafluoro-

>  <INPUT>
DTXSID10226012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10226012

>  <PREFERRED_NAME>
Butanamide, N,N'-(1,1'-biphenyl)-4,4'-diylbis(2,2,3,3,4,4,4-heptafluoro-

>  <CASRN>
75042-07-8

>  <INCHIKEY>
ARASDBXKTNNGSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-([1,1'-Biphenyl]-4,4'-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(C=C1)C1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C20H10F14N2O2/c21-15(22,17(25,26)19(29,30)31)13(37)35-11-5-1-9(2-6-11)10-3-7-12(8-4-10)36-14(38)16(23,24)18(27,28)20(32,33)34/h1-8H,(H,35,37)(H,36,38)

>  <MOLECULAR_FORMULA>
C20H10F14N2O2

>  <AVERAGE_MASS>
576.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
576.051871852

>  <MOL_FILE>
MOL_FILE

$$$$
Butanoic acid, heptafluoro-, (4-methoxyphenyl)methyl ester
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.6520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.7321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.8989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.3040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -2.5509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -1.9560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -0.5719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -3.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -2.6081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -1.7616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -4.0494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -4.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578   -6.1427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4419   -6.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -6.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5105   -8.2360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -8.2360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -8.8880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3323  -10.3293   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164  -11.0042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Butanoic acid, heptafluoro-, (4-methoxyphenyl)methyl ester

>  <INPUT>
DTXSID30342046

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30342046

>  <PREFERRED_NAME>
Butanoic acid, heptafluoro-, (4-methoxyphenyl)methyl ester

>  <CASRN>
87461-67-4

>  <INCHIKEY>
UXRKKLGONWLJCQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
(4-Methoxyphenyl)methyl heptafluorobutanoate

>  <SMILES>
COC1=CC=C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F7O3/c1-21-8-4-2-7(3-5-8)6-22-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F7O3

>  <AVERAGE_MASS>
334.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.3457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    2.1337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    4.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    3.4793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.9882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    5.0311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    2.7762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.5819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    5.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    5.1038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    6.5829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    6.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    6.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    8.1346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    9.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    8.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    8.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -2.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -3.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID80896504

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896504

>  <PREFERRED_NAME>
Butyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
147224-18-8

>  <INCHIKEY>
CGSFDPJUSOBKQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H9F11O3/c1-2-3-4-23-5(22)6(11,8(14,15)16)24-10(20,21)7(12,13)9(17,18)19/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C10H9F11O3

>  <AVERAGE_MASS>
386.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
386.037603943

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.3303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    1.6931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.2177   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.2577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    1.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -1.9591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -1.9591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    2.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.8707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    2.9024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -3.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    2.2131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    3.6884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    4.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -4.0512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    5.2364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    5.5871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053    5.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323    3.5554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -5.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    5.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    5.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    6.7843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3406   -6.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    6.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    6.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    8.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    9.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    8.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    8.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID30896519

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896519

>  <PREFERRED_NAME>
Butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
145510-89-0

>  <INCHIKEY>
KFLCAJIXLFSISY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CCCCOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H9F17O4/c1-2-3-4-32-5(31)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F17O4

>  <AVERAGE_MASS>
552.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.022937541

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl 5-chloro-2-oxo-1,3-benzoxathiol-6-yl carbonate
Actelion Java MolfileCreator 1.0

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    2.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    3.1598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    3.1598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    4.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.4899   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    5.5236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    5.5236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    3.0129   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    7.0913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    1.8249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    7.8874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    9.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   10.2511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  9  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl 5-chloro-2-oxo-1,3-benzoxathiol-6-yl carbonate

>  <INPUT>
DTXSID90904003

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90904003

>  <PREFERRED_NAME>
Butyl 5-chloro-2-oxo-1,3-benzoxathiol-6-yl carbonate

>  <CASRN>
313529-94-1

>  <INCHIKEY>
KVBWTNHOSYLTLI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl 5-chloro-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate

>  <SMILES>
CCCCOC(=O)OC1=C(Cl)C=C2SC(=O)OC2=C1

>  <INCHI_STRING>
InChI=1S/C12H11ClO5S/c1-2-3-4-16-11(14)17-8-6-9-10(5-7(8)13)19-12(15)18-9/h5-6H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H11ClO5S

>  <AVERAGE_MASS>
302.73

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.0015723

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl perfluorobutanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    4.8689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl perfluorobutanoate

>  <INPUT>
DTXSID20895490

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895490

>  <PREFERRED_NAME>
Butyl perfluorobutanoate

>  <CASRN>
1559-07-5

>  <INCHIKEY>
YDXXJZKOOOJVEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl heptafluorobutanoate

>  <SMILES>
CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl perfluorononanoate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.4374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.6123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.9996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.3750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    2.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.8120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.1874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494    3.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    4.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.9997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    4.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    5.4368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    2.8121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241    4.8619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117    6.2492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    3.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614    5.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    7.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    4.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    6.4742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864    7.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    5.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1361    7.2866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611    8.8864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734    6.5617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6108    7.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8481    6.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855    7.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3228    6.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl perfluorononanoate

>  <INPUT>
DTXSID70895763

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895763

>  <PREFERRED_NAME>
Butyl perfluorononanoate

>  <CASRN>
117374-31-9

>  <INCHIKEY>
FDPTXAYZTQYILM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl heptadecafluorononanoate

>  <SMILES>
CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F17O2/c1-2-3-4-32-5(31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F17O2

>  <AVERAGE_MASS>
520.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.033108301

>  <MOL_FILE>
MOL_FILE

$$$$
Butyl perfluorooctanoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    2.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.4252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.6256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    3.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    3.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    3.2512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    4.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    4.0640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    5.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    2.8260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    4.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    6.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    3.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    5.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529    7.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910    4.4516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037    6.5024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286    8.1030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416    5.7771   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3796    6.5899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6175    5.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555    6.6775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0935    5.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
Butyl perfluorooctanoate

>  <INPUT>
DTXSID20895738

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895738

>  <PREFERRED_NAME>
Butyl perfluorooctanoate

>  <CASRN>
307-96-0

>  <INCHIKEY>
SBMFZWPPSPRLTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Butyl pentadecafluorooctanoate

>  <SMILES>
CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F15O2/c1-2-3-4-29-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F15O2

>  <AVERAGE_MASS>
470.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
470.036301975

>  <MOL_FILE>
MOL_FILE

$$$$
Chloroperfluorocyclohexane
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -1.2348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.1497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.9457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.9457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -1.8709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.5613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -3.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -1.8709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.5613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -3.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -4.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -3.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -4.1035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -4.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -3.3177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -5.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -5.3383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Chloroperfluorocyclohexane

>  <INPUT>
DTXSID50371494

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50371494

>  <PREFERRED_NAME>
Chloroperfluorocyclohexane

>  <CASRN>
336-15-2

>  <INCHIKEY>
KGZKBHYAEBRMAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Chloro(undecafluoro)cyclohexane

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6ClF11/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C6ClF11

>  <AVERAGE_MASS>
316.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.9512875

>  <MOL_FILE>
MOL_FILE

$$$$
Chlorotrifluoroethylene
Actelion Java MolfileCreator 1.0

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.5668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.2128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -2.4962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.2119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
Chlorotrifluoroethylene

>  <INPUT>
DTXSID3026485

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3026485

>  <PREFERRED_NAME>
Chlorotrifluoroethylene

>  <CASRN>
79-38-9

>  <INCHIKEY>
UUAGAQFQZIEFAH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C2ClF3/c3-1(4)2(5)6

>  <MOLECULAR_FORMULA>
C2ClF3

>  <AVERAGE_MASS>
116.47

>  <NUMBER_OF_PUBMED_ARTICLES>
33

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
3

>  <MONOISOTOPIC_MASS>
115.9640622

>  <MOL_FILE>
MOL_FILE

$$$$
Chlorotris(2,2,3,3,4,4,4-heptafluorobutoxy)silane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -1.2528   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.5057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.4536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -1.9333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -3.7585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.1232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.1340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -5.0114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -0.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.8145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -6.2642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -5.6918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -4.2122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    0.4752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.4320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -3.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -2.4841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -5.4650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -2.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -3.4129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.8577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -0.7776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594   -1.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -3.7369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -3.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -4.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -2.0305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -2.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867    2.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143    0.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251   -3.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -1.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -4.4174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <Molecule Name>
Chlorotris(2,2,3,3,4,4,4-heptafluorobutoxy)silane

>  <INPUT>
DTXSID20895617

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895617

>  <PREFERRED_NAME>
Chlorotris(2,2,3,3,4,4,4-heptafluorobutoxy)silane

>  <CASRN>
757-72-2

>  <INCHIKEY>
XARNYZYNECWSDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Chlorotris(2,2,3,3,4,4,4-heptafluorobutoxy)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6ClF21O3Si/c13-38(35-1-4(14,15)7(20,21)10(26,27)28,36-2-5(16,17)8(22,23)11(29,30)31)37-3-6(18,19)9(24,25)12(32,33)34/h1-3H2

>  <MOLECULAR_FORMULA>
C12H6ClF21O3Si

>  <AVERAGE_MASS>
660.68

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
659.9439397

>  <MOL_FILE>
MOL_FILE

$$$$
Chromium pentacarbonyl[perfluoro-4-(isocyano-βC)butane]
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.5800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -1.3049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    1.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.9227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.2917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -2.7153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -1.3181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    3.2689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.7663   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.7399   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.5967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    4.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.1731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.4613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    3.4666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    2.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710    1.3049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    4.2970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.0299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550    3.6116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    0.5931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    2.5967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  3  0  0  0  0
  3  9  3  0  0  0  0
  4 10  3  0  0  0  0
  5 11  3  0  0  0  0
  6 12  3  0  0  0  0
  7 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  CHG  8   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1   8   1   9   1
M  CHG  4  10   1  11   1  12   1  13   1
M  END
>  <Molecule Name>
Chromium pentacarbonyl[perfluoro-4-(isocyano-βC)butane]

>  <INPUT>
DTXSID00897518

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897518

>  <PREFERRED_NAME>
Chromium pentacarbonyl[perfluoro-4-(isocyano-βC)butane]

>  <CASRN>
106065-05-8

>  <INCHIKEY>
AVDNQMFDLMIOOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentacarbonyl[1,1,1,2,2,3,3,4,4-nonafluoro-4-(isocyano-kappaC)butane]chromium

>  <SMILES>
[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+]#[C-]

>  <INCHI_STRING>
InChI=1S/C5F9N.5CO.Cr/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12;5*1-2;

>  <MOLECULAR_FORMULA>
C10CrF9NO5

>  <AVERAGE_MASS>
437.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
436.903782

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclo-hexachloro(N-methyl-(N-(perfluorooctylsulphonyl)glycinato-O1:O1'))dihydroxytrichromium
Actelion Java MolfileCreator 1.0

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.2834   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    1.2834   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.5101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.5101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.8099   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -2.9451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -1.7111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -2.6819   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -0.7404   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -3.1097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -3.6362   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.3126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -4.7221   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -4.7221   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -0.2139   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.3985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -1.6289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -0.1152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    1.4972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -1.5302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773   -0.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    1.5960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -1.4314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    0.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    1.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935   -1.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    0.1810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085    1.7934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085   -1.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4222    0.2797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235    1.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -1.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8372    0.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    1.9908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   -1.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2522    0.4771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1535    2.0896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1535   -0.9378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6672    0.5759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0821    0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684    2.1883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684   -0.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   5  -1   7   3   8  -1  10  -1  11  -1
M  CHG  4  12  -1  13   3  15  -1  16  -1
M  END
>  <Molecule Name>
Cyclo-hexachloro(N-methyl-(N-(perfluorooctylsulphonyl)glycinato-O1:O1'))dihydroxytrichromium

>  <INPUT>
DTXSID30883020

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30883020

>  <PREFERRED_NAME>
Cyclo-hexachloro(N-methyl-(N-(perfluorooctylsulphonyl)glycinato-O1:O1'))dihydroxytrichromium

>  <CASRN>
97298-47-0

>  <INCHIKEY>
QYOGYGIPPLFWMA-UHFFFAOYSA-E

>  <IUPAC_NAME>
N/A

>  <SMILES>
[OH-].[OH-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].[Cr+3].CN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H6F17NO4S.6ClH.3Cr.2H2O/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;;;;;;;;;;;/h2H2,1H3,(H,30,31);6*1H;;;;2*1H2/q;;;;;;;3*+3;;/p-9

>  <MOLECULAR_FORMULA>
C11H7Cl6Cr3F17NO6S

>  <AVERAGE_MASS>
972.9

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
969.606896

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclohept-1-en-1-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -1.2334   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3692   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.6450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    0.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.3960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.2065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.6747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -2.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    0.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    3.0438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    2.5120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -4.0170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -4.0170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.2786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    3.8812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    3.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -5.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -5.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458    4.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    2.1160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    4.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclohept-1-en-1-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID10896113

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896113

>  <PREFERRED_NAME>
Cyclohept-1-en-1-yl nonafluorobutane-1-sulfonate

>  <CASRN>
42108-79-2

>  <INCHIKEY>
ZECNIRGDHSDXDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Cyclohept-1-en-1-yl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CCCCCC1

>  <INCHI_STRING>
InChI=1S/C11H11F9O3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)24(21,22)23-7-5-3-1-2-4-6-7/h5H,1-4,6H2

>  <MOLECULAR_FORMULA>
C11H11F9O3S

>  <AVERAGE_MASS>
394.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.028518855

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclohex-1-en-1-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    1.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.2305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.6435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.8354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -2.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    3.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    0.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    2.5061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    3.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    3.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -4.8090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    4.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    4.7074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    2.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclohex-1-en-1-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80896105

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896105

>  <PREFERRED_NAME>
Cyclohex-1-en-1-yl nonafluorobutane-1-sulfonate

>  <CASRN>
36839-95-9

>  <INCHIKEY>
OSWRWZGVKCULJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Cyclohex-1-en-1-yl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CCCCC1

>  <INCHI_STRING>
InChI=1S/C10H9F9O3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)23(20,21)22-6-4-2-1-3-5-6/h4H,1-3,5H2

>  <MOLECULAR_FORMULA>
C10H9F9O3S

>  <AVERAGE_MASS>
380.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
380.012868791

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclohexafluoropropane-1,3-bis(sulfonyl)imide
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -1.1995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -1.1995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.7876   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    2.3385   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.8603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    2.3385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    2.4112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    3.6834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    3.1261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    3.6834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    2.4112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    4.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    4.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclohexafluoropropane-1,3-bis(sulfonyl)imide

>  <INPUT>
DTXSID30458858

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30458858

>  <PREFERRED_NAME>
Cyclohexafluoropropane-1,3-bis(sulfonyl)imide

>  <CASRN>
84246-29-7

>  <INCHIKEY>
WOAGDWWRYOZHDS-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6-Hexafluoro-1lambda~6~,3lambda~6~,2-dithiazinane-1,1,3,3-tetrone

>  <SMILES>
FC1(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C1(F)F

>  <INCHI_STRING>
InChI=1S/C3HF6NO4S2/c4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h10H

>  <MOLECULAR_FORMULA>
C3HF6NO4S2

>  <AVERAGE_MASS>
293.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.925118842

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.7578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.3058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    2.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -2.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    1.3183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    3.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235    3.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -3.4778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    4.7585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665    4.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -4.2061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -4.2061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    4.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    2.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    5.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -5.6625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -5.6625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -6.3907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID30896539

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896539

>  <PREFERRED_NAME>
Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
78755-41-6

>  <INCHIKEY>
WGQFBRBKBHEWSY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC1CCCCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H11F11O3/c13-8(10(16,17)18,7(24)25-6-4-2-1-3-5-6)26-12(22,23)9(14,15)11(19,20)21/h6H,1-5H2

>  <MOLECULAR_FORMULA>
C12H11F11O3

>  <AVERAGE_MASS>
412.199

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.053254007

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.6799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.7552   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.5701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.0310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -2.0310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    1.3289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    3.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -3.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    4.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    4.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    2.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    5.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    4.1121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    5.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    2.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -6.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    3.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    2.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599    2.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    0.9152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    3.9742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID00896546

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896546

>  <PREFERRED_NAME>
Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
145510-90-3

>  <INCHIKEY>
XOVAMVVSIWHBQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)OC1CCCCC1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H11F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h6H,1-5H2

>  <MOLECULAR_FORMULA>
C15H11F17O4

>  <AVERAGE_MASS>
578.222

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
578.038587605

>  <MOL_FILE>
MOL_FILE

$$$$
Cyclopent-1-en-1-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.3568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -1.2222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.6392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.8298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.0520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    2.1866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.3925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -2.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -2.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    3.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.4373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    2.4893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -4.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    3.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    1.2671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    3.3191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840    4.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    4.6759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    2.0969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Cyclopent-1-en-1-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID70896058

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896058

>  <PREFERRED_NAME>
Cyclopent-1-en-1-yl nonafluorobutane-1-sulfonate

>  <CASRN>
36839-94-8

>  <INCHIKEY>
GKSGKKZFRKGNTD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Cyclopent-1-en-1-yl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CCCC1

>  <INCHI_STRING>
InChI=1S/C9H7F9O3S/c10-6(11,8(14,15)16)7(12,13)9(17,18)22(19,20)21-5-3-1-2-4-5/h3H,1-2,4H2

>  <MOLECULAR_FORMULA>
C9H7F9O3S

>  <AVERAGE_MASS>
366.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
Decafluoro-5-(trifluoromethyl)hexanoyl fluoride
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -1.2460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -1.8374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -1.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -2.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -0.4857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -3.5269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -1.0771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -2.9989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -4.0971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -1.6473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332   -3.5902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -4.6884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.8870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -4.1816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9978   -0.0634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -1.4783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    0.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296   -2.8300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -5.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -4.7729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Molecule Name>
Decafluoro-5-(trifluoromethyl)hexanoyl fluoride

>  <INPUT>
DTXSID0066296

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0066296

>  <PREFERRED_NAME>
Decafluoro-5-(trifluoromethyl)hexanoyl fluoride

>  <CASRN>
18017-31-7

>  <INCHIKEY>
JQXGQDNUXYODIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,6,6,6-Decafluoro-5-(trifluoromethyl)hexanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-1(22)2(9,10)4(12,13)5(14,15)3(11,6(16,17)18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
Decafluoro-6-trifluorovinyloxyhexanenitrile
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.0972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.3127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.8873   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    0.1945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -1.0088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1865    1.5436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -0.4983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    0.8508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0407   -1.7016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0947   -1.2033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    0.1459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019   -2.4065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439   -1.8961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2339   -0.5469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511   -3.0993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7930   -2.5889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5830   -1.2397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1002   -3.7921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1421   -3.2816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4912   -3.9744   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Molecule Name>
Decafluoro-6-trifluorovinyloxyhexanenitrile

>  <INPUT>
DTXSID20556918

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20556918

>  <PREFERRED_NAME>
Decafluoro-6-trifluorovinyloxyhexanenitrile

>  <CASRN>
120903-40-4

>  <INCHIKEY>
QCWQPRUOTXVNSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-6-[(trifluoroethenyl)oxy]hexanenitrile

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N

>  <INCHI_STRING>
InChI=1S/C8F13NO/c9-2(10)3(11)23-8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)1-22

>  <MOLECULAR_FORMULA>
C8F13NO

>  <AVERAGE_MASS>
373.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.977229743

>  <MOL_FILE>
MOL_FILE

$$$$
Decafluorobis(trifluoromethyl)cyclohexane
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.3453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    0.1454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    2.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    2.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.9332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    3.6844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.9332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    3.6844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    3.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    5.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    4.4722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    3.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    5.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    5.8175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    5.8175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    7.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    7.3688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    6.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    7.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    7.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    6.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Decafluorobis(trifluoromethyl)cyclohexane

>  <INPUT>
DTXSID50181176

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50181176

>  <PREFERRED_NAME>
Decafluorobis(trifluoromethyl)cyclohexane

>  <CASRN>
26637-68-3

>  <INCHIKEY>
HWJPHQNEWARZLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5-Decafluoro-6,6-bis(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C8F16/c9-2(10)1(7(19,20)21,8(22,23)24)3(11,12)5(15,16)6(17,18)4(2,13)14

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Decafluorocyclohexene
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    2.3740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.3601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.8779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    2.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    3.7217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.1777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    1.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    4.5748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    4.5748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    3.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.5842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Decafluorocyclohexene

>  <INPUT>
DTXSID8074659

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8074659

>  <PREFERRED_NAME>
Decafluorocyclohexene

>  <CASRN>
355-75-9

>  <INCHIKEY>
ZFFLXJVVPHACEG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,3,4,4,5,5,6,6-Decafluorocyclohex-1-ene

>  <SMILES>
FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F10/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10

>  <MOLECULAR_FORMULA>
C6F10

>  <AVERAGE_MASS>
262.05

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
261.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Decafluorocyclopentane
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -1.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.1415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.9808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -1.9808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -2.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -3.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.3699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -4.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -3.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -3.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -4.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Decafluorocyclopentane

>  <INPUT>
DTXSID10191039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10191039

>  <PREFERRED_NAME>
Decafluorocyclopentane

>  <CASRN>
376-77-2

>  <INCHIKEY>
PWMJXZJISGDARB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Decafluorocyclopentane

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5F10/c6-1(7)2(8,9)4(12,13)5(14,15)3(1,10)11

>  <MOLECULAR_FORMULA>
C5F10

>  <AVERAGE_MASS>
250.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
249.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Decane, 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    2.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    2.9864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    2.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.7871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    1.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    3.2028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    4.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    4.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    3.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    5.5075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569    2.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    4.9232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120    3.6681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    5.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956    7.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    4.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515    6.5246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066    7.3253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223    5.2695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508    7.9096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Decane, 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-

>  <INPUT>
DTXSID30433024

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30433024

>  <PREFERRED_NAME>
Decane, 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-

>  <CASRN>
142083-52-1

>  <INCHIKEY>
XYTVKPCMDPOOFB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-Octadecafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10H4F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H2

>  <MOLECULAR_FORMULA>
C10H4F18

>  <AVERAGE_MASS>
466.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.002557063

>  <MOL_FILE>
MOL_FILE

$$$$
Decane, 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diiodo-
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.4621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.5371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    3.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    1.6121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    0.1625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    3.2117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.6871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.2374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    3.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    1.7620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    0.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    3.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100    1.8370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    0.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    3.4366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    1.9120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847    0.4624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847    3.5116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092    1.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0216    3.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4712    3.4491   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Decane, 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diiodo-

>  <INPUT>
DTXSID70880174

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880174

>  <PREFERRED_NAME>
Decane, 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diiodo-

>  <CASRN>
1813-83-8

>  <INCHIKEY>
FPHLHLVYLCQBKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diiododecane

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

>  <INCHI_STRING>
InChI=1S/C10H8F12I2/c11-5(12,1-3-23)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)2-4-24/h1-4H2

>  <MOLECULAR_FORMULA>
C10H8F12I2

>  <AVERAGE_MASS>
609.964

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
609.85238

>  <MOL_FILE>
MOL_FILE

$$$$
Decane-1,10-diyl bis(heptafluorobutanoate)
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -0.8143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.9848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -1.6286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -2.8500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -0.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -2.3538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.9415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -3.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -3.0790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -4.5549   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199   -2.2520   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -2.9773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -2.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987   -2.8755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583   -2.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -2.7737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776   -1.9467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372   -2.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968   -1.8449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4564   -2.5701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7160   -1.7431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9756   -2.4683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2352   -1.6413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1589   -0.0127   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4948   -2.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2328   -0.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6805   -3.6261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7544   -3.0918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4924   -1.6795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9274   -4.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0140   -3.8297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1870   -5.0893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7393   -2.4174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2736   -4.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
Decane-1,10-diyl bis(heptafluorobutanoate)

>  <INPUT>
DTXSID60897554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897554

>  <PREFERRED_NAME>
Decane-1,10-diyl bis(heptafluorobutanoate)

>  <CASRN>
426-64-2

>  <INCHIKEY>
AVVCGEANSDZGAS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Decane-1,10-diyl bis(heptafluorobutanoate)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H20F14O4/c19-13(20,15(23,24)17(27,28)29)11(33)35-9-7-5-3-1-2-4-6-8-10-36-12(34)14(21,22)16(25,26)18(30,31)32/h1-10H2

>  <MOLECULAR_FORMULA>
C18H20F14O4

>  <AVERAGE_MASS>
566.332

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
566.113803406

>  <MOL_FILE>
MOL_FILE

$$$$
Di(propan-2-yl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.1420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.7487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.4486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    0.9038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    2.2782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -0.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    1.7086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    3.0830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    0.4829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.5134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    3.8878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    1.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    3.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    4.6926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    2.0925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5804    4.1230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861    2.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756    5.4974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    4.9278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319    5.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242    3.7021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    6.3022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Di(propan-2-yl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <INPUT>
DTXSID50583338

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50583338

>  <PREFERRED_NAME>
Di(propan-2-yl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <CASRN>
356056-14-9

>  <INCHIKEY>
VIGKXSZWCIUYJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Di(propan-2-yl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

>  <INCHI_STRING>
InChI=1S/C14H19F13Si/c1-7(2)28(8(3)4)6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,28H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C14H19F13Si

>  <AVERAGE_MASS>
462.37

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.104843266

>  <MOL_FILE>
MOL_FILE

$$$$
Diaquatetrachloro(mu-(N-ethyl-N-((nonafluorobutyl)sulphonyl)glycinato-O1:O1'))-mu-hydroxybis(propan-2-ol)dichromium
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.8912   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.2139   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.9090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    2.0853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.9090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.0853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -2.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    2.3170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.5487   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -2.6913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -2.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.6716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -4.6518   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -4.2241   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -3.4755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -1.2120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -1.9427   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -3.2438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -2.4774   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.4812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -1.8893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -4.1706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.1942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -3.4755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -3.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.2673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -4.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -4.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778   -2.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -0.9803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6264   -0.9803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789   -2.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9275   -3.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442   -3.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4622   -2.0497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7455   -2.5844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5691   -0.5882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7455   -1.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   6  -1  10   3  11  -1  15  -1  16  -1
M  END
>  <Molecule Name>
Diaquatetrachloro(mu-(N-ethyl-N-((nonafluorobutyl)sulphonyl)glycinato-O1:O1'))-mu-hydroxybis(propan-2-ol)dichromium

>  <INPUT>
DTXSID30881283

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30881283

>  <PREFERRED_NAME>
Diaquatetrachloro(mu-(N-ethyl-N-((nonafluorobutyl)sulphonyl)glycinato-O1:O1'))-mu-hydroxybis(propan-2-ol)dichromium

>  <CASRN>
68900-97-0

>  <INCHIKEY>
HWFRETHWBXEDFT-UHFFFAOYSA-H

>  <IUPAC_NAME>
Diaqua(tetrachlorido)-{mu-[N-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)glycinato-kappaO:kappaO']}(mu-hydroxido)bis(propan-2-ol)dichromium

>  <SMILES>
O.O.[OH-].[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].CC(C)O.CC(C)O.CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F9NO4S.2C3H8O.4ClH.2Cr.3H2O/c1-2-18(3-4(19)20)23(21,22)8(16,17)6(11,12)5(9,10)7(13,14)15;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,19,20);2*3-4H,1-2H3;4*1H;;;3*1H2/q;;;;;;;2*+3;;;/p-6

>  <MOLECULAR_FORMULA>
C14H28Cl4Cr2F9NO9S

>  <AVERAGE_MASS>
803.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
800.890529

>  <MOL_FILE>
MOL_FILE

$$$$
Diaquatetrachloro(mu-(N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol) chromium
Actelion Java MolfileCreator 1.0

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.8132   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    0.8132   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.6358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.5820   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4194   -0.6358   -0.0000 O   0  0  0  0  0  8  0  0  0  0  0  0
    0.3548    1.5376   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1532   -2.0699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    2.8979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.0699   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -2.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -2.7057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    3.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    4.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.2567   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -3.5041   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -3.3119   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0901   -2.2769   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3065   -4.1398   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -3.6371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -4.7756   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -4.7756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -2.7205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -4.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -6.0175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -3.3562   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -5.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -3.9624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -6.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -3.9920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -6.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -7.2890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -4.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -6.6829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -7.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -5.2635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162   -7.3186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -8.5606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520   -5.8992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582   -7.9544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -9.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -6.5350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0001   -8.5901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -9.8321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6359   -7.1708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420   -9.2259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8778   -7.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289  -10.4678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4840   -9.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   6  -1  10   3  11  -1  15  -1  16  -1
M  END
>  <Molecule Name>
Diaquatetrachloro(mu-(N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol) chromium

>  <INPUT>
DTXSID50881280

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881280

>  <PREFERRED_NAME>
Diaquatetrachloro(mu-(N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol) chromium

>  <CASRN>
68891-97-4

>  <INCHIKEY>
WNXIDRXXXGWHCU-UHFFFAOYSA-H

>  <IUPAC_NAME>
Diaqua(tetrachlorido)-{mu-[N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)glycinato-kappaO:kappaO']}(mu-hydroxido)bis(propan-2-ol)dichromium

>  <SMILES>
[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].[O-][H].[H]O[H].[H]O[H].[H]OC(C)C.[H]OC(C)C.CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F15NO4S.2C3H8O.4ClH.2Cr.3H2O/c1-2-27(3-4(28)29)32(30,31)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,28,29);2*3-4H,1-2H3;4*1H;;;3*1H2/q;;;;;;;2*+3;;;/p-6

>  <MOLECULAR_FORMULA>
C17H28Cl4Cr2F15NO9S

>  <AVERAGE_MASS>
953.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
950.880948

>  <MOL_FILE>
MOL_FILE

$$$$
Diaquatetrachloro(mu-(N-ethyl-N-((perfluorohexyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium
Actelion Java MolfileCreator 1.0

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    1.5443   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.1912   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -1.2943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.2649   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.7355    0.1618   -0.0000 O   0  0  0  0  0  8  0  0  0  0  0  0
   -0.9560    1.2943   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.1177   -2.4120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.6765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -1.1178   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -2.0738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -3.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.7060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    1.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.5442   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1618   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -1.3825   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8827   -2.5003   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9855   -3.5298   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -2.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -4.7358   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -2.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -3.9563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655   -2.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.8534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -5.4418   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -5.9272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -2.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -6.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -5.0594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -7.1332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -7.8392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -6.2507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -8.3392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -9.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154   -7.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -9.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328  -10.2365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -8.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213  -10.7366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388  -11.4425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -9.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273  -11.9426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448  -12.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333  -11.0601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332  -13.1486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   6  -1  10   3  11  -1  15  -1  16  -1
M  END
>  <Molecule Name>
Diaquatetrachloro(mu-(N-ethyl-N-((perfluorohexyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium

>  <INPUT>
DTXSID10881281

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881281

>  <PREFERRED_NAME>
Diaquatetrachloro(mu-(N-ethyl-N-((perfluorohexyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium

>  <CASRN>
68891-98-5

>  <INCHIKEY>
WXGWVHXQQQQOOF-UHFFFAOYSA-H

>  <IUPAC_NAME>
Diaqua(tetrachlorido)-{mu-[N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)glycinato-kappaO:kappaO']}(mu-hydroxido)bis(propan-2-ol)dichromium

>  <SMILES>
[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].[O-][H].[H]O[H].[H]O[H].[H]OC(C)C.[H]OC(C)C.CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H8F13NO4S.2C3H8O.4ClH.2Cr.3H2O/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,25,26);2*3-4H,1-2H3;4*1H;;;3*1H2/q;;;;;;;2*+3;;;/p-6

>  <MOLECULAR_FORMULA>
C16H28Cl4Cr2F13NO9S

>  <AVERAGE_MASS>
903.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
900.884142

>  <MOL_FILE>
MOL_FILE

$$$$
Diaquatetrachloro(mu-(N-ethyl-N-((perfluoropentyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -1.7010   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.7559   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.9740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -0.3292   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9191    1.0837   -0.0000 O   0  0  0  0  0  8  0  0  0  0  0  0
   -1.3444    0.6173   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3184   -1.1660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.1097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.5913   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    0.2744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.3595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.6447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.5501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.7422   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    2.4418   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    3.0591   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.5530    2.7985   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.1429   -2.3458   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.3761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -1.1249   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -3.7450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    5.8988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    4.5270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    0.4390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.2469   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.2758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -4.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -2.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    0.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -2.2223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807   -3.4295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -0.8368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113   -4.1291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -1.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -3.5393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4243   -4.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647   -2.2909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -4.1977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560   -4.8562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -3.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744   -5.5970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   6  -1  10   3  11  -1  15  -1  16  -1
M  END
>  <Molecule Name>
Diaquatetrachloro(mu-(N-ethyl-N-((perfluoropentyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium

>  <INPUT>
DTXSID70881282

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881282

>  <PREFERRED_NAME>
Diaquatetrachloro(mu-(N-ethyl-N-((perfluoropentyl)sulfonyl)glycinato-O1:O1'))-mu-hydroxybis(2-propanol)dichromium

>  <CASRN>
68891-99-6

>  <INCHIKEY>
NLKANEQKKVYWKW-UHFFFAOYSA-H

>  <IUPAC_NAME>
Diaqua(tetrachlorido)-{mu-[N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)glycinato-kappaO:kappaO']}(mu-hydroxido)bis(propan-2-ol)dichromium

>  <SMILES>
[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].[O-][H].[H]O[H].[H]O[H].[H]OC(C)C.[H]OC(C)C.CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F11NO4S.2C3H8O.4ClH.2Cr.3H2O/c1-2-21(3-4(22)23)26(24,25)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,22,23);2*3-4H,1-2H3;4*1H;;;3*1H2/q;;;;;;;2*+3;;;/p-6

>  <MOLECULAR_FORMULA>
C15H28Cl4Cr2F11NO9S

>  <AVERAGE_MASS>
853.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
850.887335

>  <MOL_FILE>
MOL_FILE

$$$$
Diaquatetrachloro[mu-[N-ethyl-N-[(perfluorooctyl)sulfonyl]glycinato-O1:O1']]-mu-hydroxybis[2-methylpropanol]dichromium
Actelion Java MolfileCreator 1.0

 54 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.5683   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    1.0618   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.9475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    1.0618   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5029   -0.3921   -0.0000 O   0  0  0  0  0  8  0  0  0  0  0  0
    0.9148    1.8950   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.5881   -2.3034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -1.7480   -0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.6955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -3.2509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.7351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.6138   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -3.1039   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.0945   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2182    0.3431   -0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.8915   -2.6628   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    2.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -0.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -3.6103   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.0327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -4.6231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -2.4341   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.5578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305    1.4212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -1.1109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -5.5543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647   -3.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -5.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -6.5181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -4.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -6.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647   -7.4656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8904   -5.2766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -7.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -8.4131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -6.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -8.3478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -9.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997   -7.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -9.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869  -10.3081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -8.1191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779  -10.2428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997  -11.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9254   -9.0666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9907  -11.1902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125  -12.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382  -10.0140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0036  -12.1377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   6  -1  10   3  11  -1  14  -1  15  -1
M  END
>  <Molecule Name>
Diaquatetrachloro[mu-[N-ethyl-N-[(perfluorooctyl)sulfonyl]glycinato-O1:O1']]-mu-hydroxybis[2-methylpropanol]dichromium

>  <INPUT>
DTXSID40881279

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881279

>  <PREFERRED_NAME>
Diaquatetrachloro[mu-[N-ethyl-N-[(perfluorooctyl)sulfonyl]glycinato-O1:O1']]-mu-hydroxybis[2-methylpropanol]dichromium

>  <CASRN>
68891-96-3

>  <INCHIKEY>
RAEFMHKBYRJGSN-UHFFFAOYSA-H

>  <IUPAC_NAME>
Diaqua(tetrachlorido)-{mu-[N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)glycinato-kappaO:kappaO']}(mu-hydroxido)bis(2-methylpropan-1-ol)dichromium

>  <SMILES>
[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].[O-][H].[H]O[H].[H]O[H].[H]OCC(C)C.[H]OCC(C)C.CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8F17NO4S.2C4H10O.4ClH.2Cr.3H2O/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;2*1-4(2)3-5;;;;;;;;;/h2-3H2,1H3,(H,31,32);2*4-5H,3H2,1-2H3;4*1H;;;3*1H2/q;;;;;;;2*+3;;;/p-6

>  <MOLECULAR_FORMULA>
C20H32Cl4Cr2F17NO9S

>  <AVERAGE_MASS>
1031.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1028.909054

>  <MOL_FILE>
MOL_FILE

$$$$
Dichloro-3-(perfluoro-2-propoxy)propylmethylsilane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.0216   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.8706   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.1727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -2.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.9065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -0.0576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -0.7914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695   -0.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.6187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    0.6907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -1.9857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084    0.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    2.5325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   -3.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
Dichloro-3-(perfluoro-2-propoxy)propylmethylsilane

>  <INPUT>
DTXSID90897547

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897547

>  <PREFERRED_NAME>
Dichloro-3-(perfluoro-2-propoxy)propylmethylsilane

>  <CASRN>
20006-68-2

>  <INCHIKEY>
KSKFRQOKQUPWQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dichloro{3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propyl}methylsilane

>  <SMILES>
C[Si](Cl)(Cl)CCCOC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9Cl2F7OSi/c1-18(8,9)4-2-3-17-5(10,6(11,12)13)7(14,15)16/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C7H9Cl2F7OSi

>  <AVERAGE_MASS>
341.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.968794

>  <MOL_FILE>
MOL_FILE

$$$$
Dichlorobis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -1.2494   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4989   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.5386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -3.1667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -2.5850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.9263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -3.8345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -3.2529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.9048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.7234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -1.8742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -4.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -3.9207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.9388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257   -3.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    1.2710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043   -3.7914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    2.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9830   -4.4592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -2.4127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -5.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139    2.8651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    0.8186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    3.4467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Molecule Name>
Dichlorobis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <INPUT>
DTXSID60700296

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60700296

>  <PREFERRED_NAME>
Dichlorobis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <CASRN>
156323-66-9

>  <INCHIKEY>
MIZYXWOLOKZZFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dichlorobis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <SMILES>
FC(F)(F)CCC(F)(F)C(F)(F)C(F)(F)[Si](Cl)(Cl)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H8Cl2F18Si/c13-33(14,11(29,30)9(25,26)5(15,16)1-3-7(19,20)21)12(31,32)10(27,28)6(17,18)2-4-8(22,23)24/h1-4H2

>  <MOLECULAR_FORMULA>
C12H8Cl2F18Si

>  <AVERAGE_MASS>
593.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
591.9484891

>  <MOL_FILE>
MOL_FILE

$$$$
Dichloromethyl((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.8008   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    2.1861   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.9307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    1.7316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    3.1168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    2.5324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    3.9176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    1.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    4.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    2.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877    4.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    5.5193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.8787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430    4.9349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    3.6796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    5.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538    6.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    4.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Dichloromethyl((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID00223797

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00223797

>  <PREFERRED_NAME>
Dichloromethyl((perfluorohexyl)ethyl)silane

>  <CASRN>
73609-36-6

>  <INCHIKEY>
VBDMVWQNRXVEGC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dichloro(methyl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
C[Si](Cl)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7Cl2F13Si/c1-25(10,11)3-2-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7Cl2F13Si

>  <AVERAGE_MASS>
461.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
459.9486483

>  <MOL_FILE>
MOL_FILE

$$$$
Dichloromethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -1.2543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.5085   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.1775   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -2.4317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -3.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -4.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -4.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -4.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -6.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -6.1305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -6.1305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -7.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -7.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -8.7159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -8.7159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -9.9701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -8.6391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -9.9701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Dichloromethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <INPUT>
DTXSID10880411

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880411

>  <PREFERRED_NAME>
Dichloromethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <CASRN>
38436-16-7

>  <INCHIKEY>
GNWPMNDXBHUSCC-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dichloromethyl)(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SiH2]C(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C7H7Cl2F9Si/c8-3(9)19-2-1-4(10,11)5(12,13)6(14,15)7(16,17)18/h3H,1-2,19H2

>  <MOLECULAR_FORMULA>
C7H7Cl2F9Si

>  <AVERAGE_MASS>
361.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.9550356

>  <MOL_FILE>
MOL_FILE

$$$$
Diethoxy(2-(perfluorooctyl)-1-ethyl)methylsilane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    1.4551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -2.1640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.1566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.5297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -3.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.0820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.5099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -2.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -1.0074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    0.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -0.9328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    0.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -2.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -0.8581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    0.7338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -2.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3649   -0.7835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.8084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902   -2.2262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075   -0.7089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    0.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -2.1516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502   -0.6343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    0.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756   -2.0769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928   -0.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    1.0322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182   -2.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1355   -0.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Diethoxy(2-(perfluorooctyl)-1-ethyl)methylsilane

>  <INPUT>
DTXSID80893351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893351

>  <PREFERRED_NAME>
Diethoxy(2-(perfluorooctyl)-1-ethyl)methylsilane

>  <CASRN>
152992-46-6

>  <INCHIKEY>
FWFYREMNEFLCAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)methylsilane

>  <SMILES>
CCO[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C15H17F17O2Si/c1-4-33-35(3,34-5-2)7-6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-7H2,1-3H3

>  <MOLECULAR_FORMULA>
C15H17F17O2Si

>  <AVERAGE_MASS>
580.357

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
580.072635093

>  <MOL_FILE>
MOL_FILE

$$$$
Diethoxymethyl(1H,1H,2H,2H-perfluorohexyl)silane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.2204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.4423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.7366   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.4408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    2.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    2.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -3.6612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    2.8846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    4.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -4.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -2.8599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -4.8815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -5.5965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -4.0803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -6.1019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -6.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -5.3007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -7.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -8.0250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -6.5211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -8.5427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Diethoxymethyl(1H,1H,2H,2H-perfluorohexyl)silane

>  <INPUT>
DTXSID40893296

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893296

>  <PREFERRED_NAME>
Diethoxymethyl(1H,1H,2H,2H-perfluorohexyl)silane

>  <CASRN>
83038-83-9

>  <INCHIKEY>
SKPJMWZILNKFRM-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Diethoxymethyl)(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <SMILES>
CCOC(OCC)[SiH2]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H17F9O2Si/c1-3-21-7(22-4-2)23-6-5-8(12,13)9(14,15)10(16,17)11(18,19)20/h7H,3-6,23H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H17F9O2Si

>  <AVERAGE_MASS>
380.326

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
1

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
380.085409789

>  <MOL_FILE>
MOL_FILE

$$$$
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    1.3596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -0.6982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.8819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.3517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.6002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -1.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    0.7594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -1.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.5232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346    0.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980   -2.0210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -3.2336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942   -0.6614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576   -2.7314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5172   -3.4419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472   -3.9441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538   -1.3718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate

>  <INPUT>
DTXSID10896693

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896693

>  <PREFERRED_NAME>
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate

>  <CASRN>
627909-24-4

>  <INCHIKEY>
AQQVULYFDVBMHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate

>  <SMILES>
CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C10H14F9O3P/c1-3-21-23(20,22-4-2)6-5-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H14F9O3P

>  <AVERAGE_MASS>
384.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.053684776

>  <MOL_FILE>
MOL_FILE

$$$$
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    1.3581   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7953   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.2113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.6974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.4226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    0.0979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.8809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -2.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.5995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.8108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    0.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324   -1.3092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -2.5205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -2.0188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -3.2301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859   -0.6607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487   -2.7285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -3.9397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440   -1.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5068   -3.4381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971   -4.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3021   -2.0800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8649   -4.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1553   -5.3590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6602   -2.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2230   -4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5134   -6.0687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0183   -3.4993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5811   -5.5670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8837   -6.7783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3764   -4.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9392   -6.2644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2418   -7.4757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7345   -4.9063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2973   -6.9741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6555   -7.6837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5999   -8.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0926   -5.6160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <INPUT>
DTXSID00896708

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896708

>  <PREFERRED_NAME>
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <CASRN>
854095-13-9

>  <INCHIKEY>
IUUVQAYNLGBYHS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <SMILES>
CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C16H14F21O3P/c1-3-39-41(38,40-4-2)6-5-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C16H14F21O3P

>  <AVERAGE_MASS>
684.225

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
684.034522732

>  <MOL_FILE>
MOL_FILE

$$$$
Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
Actelion Java MolfileCreator 1.0

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.0686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.0373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -1.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -1.1058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.0193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -3.2057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -2.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -4.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -4.2743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -3.2430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -5.1565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -5.3428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -6.0635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -4.1252   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -6.0635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -7.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148   -5.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -7.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -8.8467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -7.1569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -8.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2940   -5.9765   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894   -3.6654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894   -8.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -8.5734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -5.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -6.8090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -9.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -2.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0639   -9.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686   -7.4178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -8.2255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -5.2434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -6.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339  -10.3875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246  -10.3875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339   -1.2674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431  -10.3875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7478   -8.1385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -7.8776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -4.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -6.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991  -11.8288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8223   -9.5798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -7.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -4.5476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -5.7653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690  -12.5494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  0  0  0  0
 38 45  1  0  0  0  0
 40 46  2  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 20 23  1  0  0  0  0
 41 46  1  0  0  0  0
M  END
>  <Molecule Name>
Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

>  <INPUT>
DTXSID40896287

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896287

>  <PREFERRED_NAME>
Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

>  <CASRN>
359875-73-3

>  <INCHIKEY>
VADLDXMTZVOQGZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

>  <SMILES>
CCOC(=O)C1C(C(C(=O)OCC)C(O)(OC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C25H20F18O7

>  <AVERAGE_MASS>
774.399

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
774.092159918

>  <MOL_FILE>
MOL_FILE

$$$$
Diethyl octafluorohexanedioate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.7065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -1.4131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -1.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -3.1185   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.8394   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    1.4374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    1.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -3.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    2.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    1.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    3.3500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.9723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    4.1296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    2.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    4.7021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    6.0543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787    4.7752   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    6.1274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4297    6.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
Diethyl octafluorohexanedioate

>  <INPUT>
DTXSID3059925

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059925

>  <PREFERRED_NAME>
Diethyl octafluorohexanedioate

>  <CASRN>
376-50-1

>  <INCHIKEY>
UBMQHNSEGKYMTP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl octafluorohexanedioate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC

>  <INCHI_STRING>
InChI=1S/C10H10F8O4/c1-3-21-5(19)7(11,12)9(15,16)10(17,18)8(13,14)6(20)22-4-2/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H10F8O4

>  <AVERAGE_MASS>
346.173

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
346.045134106

>  <MOL_FILE>
MOL_FILE

$$$$
Diethyl perfluoroglutarate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.1460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -1.3380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.6300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -2.0436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -2.0436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    1.7030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    1.7030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    3.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -3.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    3.2600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    3.2600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    4.7440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -4.1601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    5.5346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    5.5346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991    7.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    7.8701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Diethyl perfluoroglutarate

>  <INPUT>
DTXSID3059977

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059977

>  <PREFERRED_NAME>
Diethyl perfluoroglutarate

>  <CASRN>
424-40-8

>  <INCHIKEY>
MSDPXVBLFJODJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl hexafluoropentanedioate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC

>  <INCHI_STRING>
InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H10F6O4

>  <AVERAGE_MASS>
296.165

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
296.04832778

>  <MOL_FILE>
MOL_FILE

$$$$
Difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0855   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    2.3454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    2.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.4187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    3.9090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    4.7030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    3.4937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    6.0590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    5.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    4.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    6.8530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2911   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    7.8547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    7.9280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    7.9280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    9.4183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    9.4916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    9.4916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   10.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   11.0552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   11.0552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   12.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   14.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   12.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   12.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride

>  <INPUT>
DTXSID00895695

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895695

>  <PREFERRED_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride

>  <CASRN>
172897-75-5

>  <INCHIKEY>
JKKXNKBRXVZRAQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride

>  <SMILES>
FC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F16O3/c9-1(25)2(10,11)26-7(21,22)8(23,24)27-6(19,20)4(14,15)3(12,13)5(16,17)18

>  <MOLECULAR_FORMULA>
C8F16O3

>  <AVERAGE_MASS>
448.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
447.959194468

>  <MOL_FILE>
MOL_FILE

$$$$
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
Actelion Java MolfileCreator 1.0

 31 30  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.9022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    0.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -1.3933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -2.0839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -3.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -2.7866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -4.1920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -1.9991   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0690   -2.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139   -1.9143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -4.1072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865   -0.3635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587   -2.6049   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865   -4.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1035   -1.8173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8314   -4.0224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5592   -6.2153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4484   -2.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -6.9180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7932   -1.7325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9768   -8.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1380   -2.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8659   -0.1817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3216   -9.0262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3943  -10.4316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6664   -8.2386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate

>  <INPUT>
DTXSID00338835

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00338835

>  <PREFERRED_NAME>
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate

>  <CASRN>
75743-06-5

>  <INCHIKEY>
VIFUJIXWSIVXKN-LBPRGKRZSA-N

>  <IUPAC_NAME>
Bis(3-methylbutyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-L-aspartate

>  <SMILES>
CC(C)CCOC(=O)C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C

>  <INCHI_STRING>
InChI=1S/C18H26F7NO5/c1-10(2)5-7-30-13(27)9-12(14(28)31-8-6-11(3)4)26-15(29)16(19,20)17(21,22)18(23,24)25/h10-12H,5-9H2,1-4H3,(H,26,29)/t12-/m0/s1

>  <MOLECULAR_FORMULA>
C18H26F7NO5

>  <AVERAGE_MASS>
469.397

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.169920082

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethoxymethyl((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.6679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.3789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.7972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.2496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    2.7578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    2.3054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -0.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.7236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    3.1026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    0.4740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    2.5208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    3.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    1.2712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    3.3180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    4.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657    2.0684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475    4.1152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154    2.8656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503    5.4941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971    4.9124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468    5.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650    3.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999    6.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethoxymethyl((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID40235137

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40235137

>  <PREFERRED_NAME>
Dimethoxymethyl((perfluorohexyl)ethyl)silane

>  <CASRN>
85857-17-6

>  <INCHIKEY>
UWZZATWXHUNWJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethoxy(methyl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
CO[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC

>  <INCHI_STRING>
InChI=1S/C11H13F13O2Si/c1-25-27(3,26-2)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C11H13F13O2Si

>  <AVERAGE_MASS>
452.287

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
452.047722313

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonatato
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    1.3445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.6904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -1.1991   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.7873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    0.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.1264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    0.8721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -0.3270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.2165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    1.6594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    0.4603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    3.0038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    2.4467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096    1.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319    3.7911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    3.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541    2.0349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    4.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4112    4.0213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1985    2.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7087    5.3657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7557    4.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1002    5.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5430    3.6095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0653    6.1530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonatato

>  <INPUT>
DTXSID90896696

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896696

>  <PREFERRED_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonatato

>  <CASRN>
61726-44-1

>  <INCHIKEY>
MJRRAUCJAYEEOS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonatato

>  <SMILES>
COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC

>  <INCHI_STRING>
InChI=1S/C10H10F13O3P/c1-25-27(24,26-2)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H10F13O3P

>  <AVERAGE_MASS>
456.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.015997299

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    1.3439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.6901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.1986   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.7870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -1.1260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    0.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.3269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    2.2156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626    0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    3.0026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    2.4457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066    1.2471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    3.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0635    3.2448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    2.0461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613    4.5887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074    4.0196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1944    2.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7052    5.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7513    4.8187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5383    3.6201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0612    6.1626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0952    5.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8822    4.4071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4051    6.9496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4392    6.3927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7831    7.1797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2261    5.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7369    7.7366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <INPUT>
DTXSID40896702

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896702

>  <PREFERRED_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <CASRN>
61726-43-0

>  <INCHIKEY>
XEYTXSGNJOYNKO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <SMILES>
COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC

>  <INCHI_STRING>
InChI=1S/C12H10F17O3P/c1-31-33(30,32-2)4-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H10F17O3P

>  <AVERAGE_MASS>
556.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.009609951

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.3429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.6896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.1978   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.1089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -1.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    0.0847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    0.8711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.3267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.2140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582    0.4597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    3.0004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147    2.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011    1.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    3.7869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0577    3.2303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8441    2.0326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559    4.5733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4006    4.0288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1870    2.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6989    5.3718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7435    4.8152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5299    3.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0539    6.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0865    5.6016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8729    4.4039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3969    6.9446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4294    6.3880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2158    5.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7277    7.7310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7724    7.1745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5709    5.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0706    8.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1153    7.9730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4582    8.7594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9138    6.7752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4136    9.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <INPUT>
DTXSID60896704

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896704

>  <PREFERRED_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <CASRN>
61726-45-2

>  <INCHIKEY>
UJGOERJAHVHANM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate

>  <SMILES>
COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC

>  <INCHI_STRING>
InChI=1S/C14H10F21O3P/c1-37-39(36,38-2)4-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H10F21O3P

>  <AVERAGE_MASS>
656.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
656.003222603

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-propanedioate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -2.4357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -0.4183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.9313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.5659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.6448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -3.8627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -3.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -1.9929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -4.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -4.0718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480   -2.7063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -5.2897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016   -4.7730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -5.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -3.4198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670   -5.4742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409   -6.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9063   -7.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2718   -6.8151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -9.0416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3456   -5.2405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6373   -7.5286   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746   -9.7428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3456   -9.7551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0027   -6.7290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4194  -11.1821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-propanedioate

>  <INPUT>
DTXSID80889133

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80889133

>  <PREFERRED_NAME>
Dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-propanedioate

>  <CASRN>
220075-01-4

>  <INCHIKEY>
LVYNMXGZSWLMOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate

>  <SMILES>
COC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC

>  <INCHI_STRING>
InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H11F13O4

>  <AVERAGE_MASS>
478.206

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.044974953

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl 2-(perfluoropropyl)-p-benzenedicarbamate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    1.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    2.1961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.4242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.3868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.1355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.8485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -2.3708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -2.8949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -4.1177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -2.8075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -4.0428   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806   -5.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -4.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -5.2657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -5.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987   -3.9680   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -6.5010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -5.2033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097   -5.2033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -6.4261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8860   -6.4386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2069   -5.1284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0180   -6.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl 2-(perfluoropropyl)-p-benzenedicarbamate

>  <INPUT>
DTXSID10897468

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897468

>  <PREFERRED_NAME>
Dimethyl 2-(perfluoropropyl)-p-benzenedicarbamate

>  <CASRN>
25642-22-2

>  <INCHIKEY>
SQOWQAGMMNBLLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dimethyl [2-(heptafluoropropyl)-1,4-phenylene]biscarbamate

>  <SMILES>
COC(=O)NC1=CC(=C(NC(=O)OC)C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11F7N2O4/c1-25-9(23)21-6-3-4-8(22-10(24)26-2)7(5-6)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3,(H,21,23)(H,22,24)

>  <MOLECULAR_FORMULA>
C13H11F7N2O4

>  <AVERAGE_MASS>
392.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.060703983

>  <MOL_FILE>
MOL_FILE

$$$$
Dimethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)chlorosilane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.8019   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.4551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.9319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    3.1209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.4768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    3.9228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.3376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    4.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    2.0806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992    4.1395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562    4.9414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711    2.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    5.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Dimethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)chlorosilane

>  <INPUT>
DTXSID70404995

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70404995

>  <PREFERRED_NAME>
Dimethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)chlorosilane

>  <CASRN>
119386-82-2

>  <INCHIKEY>
IHMWVSNXULAOAZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Chloro(dimethyl)(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane

>  <SMILES>
C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10ClF9Si/c1-19(2,9)4-3-5(10,11)6(12,13)7(14,15)8(16,17)18/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H10ClF9Si

>  <AVERAGE_MASS>
340.69

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
340.009658

>  <MOL_FILE>
MOL_FILE

$$$$
Dipropan-2-yl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    1.4149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    2.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -3.4950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.3182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    2.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    1.4875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    3.8820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    3.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    3.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    5.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    5.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    5.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    6.9779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    7.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    7.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    8.5258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    8.5984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    8.5984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   10.0738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   10.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   10.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   11.6217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   11.6943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   11.6943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   13.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   13.2422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   13.2422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   14.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   16.2655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   14.7902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   14.7902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
Dipropan-2-yl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <INPUT>
DTXSID60896709

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896709

>  <PREFERRED_NAME>
Dipropan-2-yl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <CASRN>
90183-56-5

>  <INCHIKEY>
NUHXZXDKWWVPIK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dipropan-2-yl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <SMILES>
CC(C)OP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)C

>  <INCHI_STRING>
InChI=1S/C16H18F17O3P/c1-7(2)35-37(34,36-8(3)4)6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8H,5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C16H18F17O3P

>  <AVERAGE_MASS>
612.264

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
612.072210209

>  <MOL_FILE>
MOL_FILE

$$$$
Dodecafluorooxepane
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -1.1159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.9783   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.3949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -3.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.7011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -3.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -4.5652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -4.3116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.9275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -3.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -4.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -5.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -5.7446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -5.4402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -4.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
Dodecafluorooxepane

>  <INPUT>
DTXSID30277501

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30277501

>  <PREFERRED_NAME>
Dodecafluorooxepane

>  <CASRN>
788-41-0

>  <INCHIKEY>
WDXFZSLMIIPQCF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dodecafluorooxepane

>  <SMILES>
FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F12O/c7-1(8)2(9,10)4(13,14)6(17,18)19-5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Dodecane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -1.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -2.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.3941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -1.8692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.9684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -1.6215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -1.0359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    1.8129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.2837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.6778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    2.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.0563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    2.6462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425   -0.8445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Dodecane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-

>  <INPUT>
DTXSID80462864

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80462864

>  <PREFERRED_NAME>
Dodecane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-

>  <CASRN>
109603-73-8

>  <INCHIKEY>
NBGPKUJGJLFFFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodododecane

>  <SMILES>
CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H16F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C12H16F9I

>  <AVERAGE_MASS>
458.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
458.0153

>  <MOL_FILE>
MOL_FILE

$$$$
Dotetracontafluoroicosane
Actelion Java MolfileCreator 1.0

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    2.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.3957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    1.1439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    4.5756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    3.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    5.3741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    2.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    4.7914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    6.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.5396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    5.5899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    6.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    4.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144    6.3885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159    7.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6943    5.1367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662    7.1871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677    8.5684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    5.9353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5180    7.9856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7195    9.3669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871    6.7338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7698    8.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4389    7.5324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713   10.1655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0216    9.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7015    8.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231   10.9641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2734   10.3813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9425    9.1295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4749   11.7626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5252   11.1799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    9.9281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7267   12.5612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770   11.9784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4461   10.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   13.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.7770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6979   11.5252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2303   14.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2806   13.5756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9497   12.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4821   14.9569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5324   14.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2015   13.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7339   15.7554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7842   15.1727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4533   13.9209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9857   16.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0360   15.9713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878   16.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7159   14.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2375   17.3526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Molecule Name>
Dotetracontafluoroicosane

>  <INPUT>
DTXSID60191024

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60191024

>  <PREFERRED_NAME>
Dotetracontafluoroicosane

>  <CASRN>
37589-57-4

>  <INCHIKEY>
WSXNCJNDCDTRSA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dotetracontafluoroicosane

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

>  <INCHI_STRING>
InChI=1S/C20F42/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62

>  <MOLECULAR_FORMULA>
C20F42

>  <AVERAGE_MASS>
1038.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1037.932932846

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl carbonate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.7010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.8976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.6406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -2.5987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -2.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -0.7615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.2997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666   -2.8041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -1.4625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -4.0007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082   -3.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -2.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -4.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498   -4.2062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8355   -2.8646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -5.4028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3915   -4.9073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7331   -4.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0747   -4.8226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4164   -4.0370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4889   -2.4899   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7580   -4.7380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0997   -3.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4413   -4.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl carbonate

>  <INPUT>
DTXSID30544200

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30544200

>  <PREFERRED_NAME>
Ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl carbonate

>  <CASRN>
96383-57-2

>  <INCHIKEY>
GHCQRPYPKRXNOF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl carbonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C11H7F13O3/c1-2-26-5(25)27-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C11H7F13O3

>  <AVERAGE_MASS>
434.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.018760204

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluorodecanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -5.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -5.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -7.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -7.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250  -10.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249  -10.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000  -11.5995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500  -11.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999  -11.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750  -13.0494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750  -12.9745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749  -12.9745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.4994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875  -15.2119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374  -15.2119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124  -16.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998  -17.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluorodecanoate

>  <INPUT>
DTXSID40895932

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895932

>  <PREFERRED_NAME>
Ethenyl perfluorodecanoate

>  <CASRN>
423-88-1

>  <INCHIKEY>
PGADVLUJBVHESU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl nonadecafluorodecanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C12H3F19O2/c1-2-33-3(32)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h2H,1H2

>  <MOLECULAR_FORMULA>
C12H3F19O2

>  <AVERAGE_MASS>
540.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.982964434

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -4.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.8005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -5.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -5.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -7.1756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.7007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -8.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126  -10.8759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127  -10.8759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877  -12.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753  -13.0386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluoroheptanoate

>  <INPUT>
DTXSID80895734

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895734

>  <PREFERRED_NAME>
Ethenyl perfluoroheptanoate

>  <CASRN>
240408-96-2

>  <INCHIKEY>
ADYNCUBVNWLXQE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl tridecafluoroheptanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C9H3F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H,1H2

>  <MOLECULAR_FORMULA>
C9H3F13O2

>  <AVERAGE_MASS>
390.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.992545456

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluorohexanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.9008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -2.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.8258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -4.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -5.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -5.7266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -7.2520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -7.1770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -7.1770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -9.4277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -9.4277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130  -10.8781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009  -11.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluorohexanoate

>  <INPUT>
DTXSID40895679

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895679

>  <PREFERRED_NAME>
Ethenyl perfluorohexanoate

>  <CASRN>
464-35-7

>  <INCHIKEY>
ROYKRYNSWXSKBV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl undecafluorohexanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C8H3F11O2/c1-2-21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H,1H2

>  <MOLECULAR_FORMULA>
C8H3F11O2

>  <AVERAGE_MASS>
340.092

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
339.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluorononanoate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -4.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -5.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -5.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -7.1736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -7.1736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.6983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -8.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -8.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -10.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248  -10.0730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246  -10.0730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999  -11.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498  -11.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996  -11.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749  -13.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624  -13.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621  -13.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371  -15.2221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243  -15.9344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluorononanoate

>  <INPUT>
DTXSID10895929

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895929

>  <PREFERRED_NAME>
Ethenyl perfluorononanoate

>  <CASRN>
54640-64-1

>  <INCHIKEY>
PQEMXLVPFPSANM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl heptadecafluorononanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C11H3F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H,1H2

>  <MOLECULAR_FORMULA>
C11H3F17O2

>  <AVERAGE_MASS>
490.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.986158108

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluorooctanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.8108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.4241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.6216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    3.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    2.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    3.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    1.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    3.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    4.6277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    2.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    4.0539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    5.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    2.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    4.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204    3.6298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    6.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    5.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677    4.4406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    7.0601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    6.4863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    8.0829   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    5.7628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3489    6.5736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5838    5.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluorooctanoate

>  <INPUT>
DTXSID30380766

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30380766

>  <PREFERRED_NAME>
Ethenyl perfluorooctanoate

>  <CASRN>
307-93-7

>  <INCHIKEY>
UCRSPYLHWASUKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl pentadecafluorooctanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C10H3F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H,1H2

>  <MOLECULAR_FORMULA>
C10H3F15O2

>  <AVERAGE_MASS>
440.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.989351782

>  <MOL_FILE>
MOL_FILE

$$$$
Ethenyl perfluoropentanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.6390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.8610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.7175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.2780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.5605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -3.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -2.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -1.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.7781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -3.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -4.6077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1391   -2.3655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956   -3.0045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8521   -2.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
Ethenyl perfluoropentanoate

>  <INPUT>
DTXSID00195203

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00195203

>  <PREFERRED_NAME>
Ethenyl perfluoropentanoate

>  <CASRN>
424-37-3

>  <INCHIKEY>
ABKMQSRPKFUWEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl nonafluoropentanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C7H3F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F9O2

>  <AVERAGE_MASS>
290.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.998932804

>  <MOL_FILE>
MOL_FILE

$$$$
Ether, bis(nonafluorobutyl)
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.6557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.6980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -2.5382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.9671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -0.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -3.1939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149   -2.6228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -1.2691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -3.8496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -3.2785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223   -2.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049   -3.7227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666   -1.1422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4760   -1.7133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2587   -2.9401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8203   -0.3596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8298   -0.9307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6124   -2.1575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1635    0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1835   -0.1481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5372    0.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9661   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5278    1.2057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ether, bis(nonafluorobutyl)

>  <INPUT>
DTXSID60184810

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60184810

>  <PREFERRED_NAME>
Ether, bis(nonafluorobutyl)

>  <CASRN>
308-48-5

>  <INCHIKEY>
LOJJTTDNNWYSGX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(nonafluorobutoxy)butane

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

>  <INCHI_STRING>
InChI=1S/C8F18O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22

>  <MOLECULAR_FORMULA>
C8F18O

>  <AVERAGE_MASS>
454.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.3489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.4348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.2207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.7960   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    1.5084   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    1.7904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213    2.8696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    0.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.8640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.1282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.9432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate

>  <INPUT>
DTXSID20896023

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896023

>  <PREFERRED_NAME>
Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate

>  <CASRN>
161123-65-5

>  <INCHIKEY>
XROHYIPGSYETHB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate

>  <SMILES>
CCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O4S/c1-2-21-4(18)3-22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F9O4S

>  <AVERAGE_MASS>
370.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
369.992133346

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl (2E)-2-[(S)-perfluorobutylsulfinylimino]acetate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    1.5721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.4176   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.9334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.8423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.9774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.2702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.8668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.2599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.9231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -0.6755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.1791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -3.6846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -3.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -1.6089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -3.7337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -4.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -4.7776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -2.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -4.6671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -6.0427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl (2E)-2-[(S)-perfluorobutylsulfinylimino]acetate

>  <INPUT>
DTXSID70897040

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897040

>  <PREFERRED_NAME>
Ethyl (2E)-2-[(S)-perfluorobutylsulfinylimino]acetate

>  <CASRN>
1612778-42-3

>  <INCHIKEY>
MNOQSFWFAAAFIK-JFQJCAQQSA-N

>  <IUPAC_NAME>
Ethyl (2E)-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)imino]acetate

>  <SMILES>
[H]\C(=N/S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC

>  <INCHI_STRING>
InChI=1/C8H6F9NO3S/c1-2-21-4(19)3-18-22(20)8(16,17)6(11,12)5(9,10)7(13,14)15/h3H,2H2,1H3/b18-3+

>  <MOLECULAR_FORMULA>
C8H6F9NO3S

>  <AVERAGE_MASS>
367.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.992467698

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.2062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.3524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    2.7049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -2.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    1.9982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    4.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -3.5456   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -2.2662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    4.8492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    3.3506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    5.4097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706   -3.4725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    6.7621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    6.1895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    4.7030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0302   -3.3993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <INPUT>
DTXSID50896036

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896036

>  <PREFERRED_NAME>
Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <CASRN>
1606997-39-0

>  <INCHIKEY>
SCPDNSNLDOXQFM-ONEGZZNKSA-N

>  <IUPAC_NAME>
Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <SMILES>
CCOC(=O)\C=C\S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F9O3S/c1-2-21-5(19)3-4-22(20)9(17,18)7(12,13)6(10,11)8(14,15)16/h3-4H,2H2,1H3/b4-3+

>  <MOLECULAR_FORMULA>
C9H7F9O3S

>  <AVERAGE_MASS>
366.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -1.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -3.1565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -1.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -3.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -4.3820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -2.8718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -4.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -4.8276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -6.0531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -7.2785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1919   -5.9788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9965   -7.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5809   -7.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <INPUT>
DTXSID90896691

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896691

>  <PREFERRED_NAME>
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <CASRN>
37759-79-8

>  <INCHIKEY>
WSGUVPFPADUHPU-ONEGZZNKSA-N

>  <IUPAC_NAME>
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <SMILES>
CCOC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2H2,1H3/b4-3+

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.8634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.3864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -2.5903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -2.0795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.0365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -3.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.0365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    1.5201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -4.9009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -3.4172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792   -3.4172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    2.2984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521   -4.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521   -1.8606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358   -3.3443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629    1.6052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7924   -3.2713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -4.7549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -1.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID50382166

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50382166

>  <PREFERRED_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
79851-29-9

>  <INCHIKEY>
HJLWKGDZOZTKIS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F11O3/c1-2-21-3(20)4(9,6(12,13)14)22-8(18,19)5(10,11)7(15,16)17/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F11O3

>  <AVERAGE_MASS>
358.107

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
358.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.8459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -1.3896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -2.5859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -0.0483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -2.0784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.2930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    0.7371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652   -2.7672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -0.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -3.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    2.2838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    3.0693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <INPUT>
DTXSID10508547

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10508547

>  <PREFERRED_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <CASRN>
1526-49-4

>  <INCHIKEY>
UXPOTXZXGAMKLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <SMILES>
CCOC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,5(8,9)10)6(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.3278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.6899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    0.2173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -1.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    1.5571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -1.9555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -1.9555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    2.3417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    0.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    2.8970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -3.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5442    2.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    3.6816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    4.2368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -4.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    5.2266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735    5.5767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045    5.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288    3.5488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    5.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268    5.2990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    6.7717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    6.8441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    6.8441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    8.3167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    9.8618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    8.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717    8.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID90896515

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896515

>  <PREFERRED_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
76145-88-5

>  <INCHIKEY>
QGEWHUSMIVYAOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CCOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H5F17O4/c1-2-30-3(29)4(12,7(16,17)18)31-11(27,28)6(15,9(22,23)24)32-10(25,26)5(13,14)8(19,20)21/h2H2,1H3

>  <MOLECULAR_FORMULA>
C11H5F17O4

>  <AVERAGE_MASS>
524.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
523.991637412

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oate
Actelion Java MolfileCreator 1.0

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.8204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.7475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -4.2306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -4.9235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.3980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -3.9510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.5741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -6.1271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -5.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -3.8780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -6.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -4.2671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -6.3094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -5.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -4.1941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -7.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -6.0784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -7.5130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -2.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -5.6043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079   -4.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -5.5314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -2.5651   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639   -4.0482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -1.7871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9200   -3.9753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6283   -3.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -5.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -0.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083   -2.9906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5796   -0.9969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3698   -2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8867    0.3525   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9290   -0.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6647    1.7020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2785    0.5714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6341    1.2035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7192   -1.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612    2.4922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0141    1.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4549    3.0514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8043    2.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2514    3.8294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451    4.4008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243    5.3855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0353    5.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1600    5.9447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945    3.7078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141    5.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8804    5.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3973    6.9416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9534    7.0145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871    7.0145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4702    8.4977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    8.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   10.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922    9.7620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0263    8.5706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    7.6588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6314    9.1541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    9.7134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    9.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   10.4914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961   11.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   12.4122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   10.3577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   11.8408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oate

>  <INPUT>
DTXSID70896538

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896538

>  <PREFERRED_NAME>
Ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oate

>  <CASRN>
121368-60-3

>  <INCHIKEY>
WJNZMLAESFFIHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oate

>  <SMILES>
CCOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C23H5F41O8/c1-2-66-3(65)4(24,11(32,33)34)67-19(55,56)6(27,13(38,39)40)69-21(59,60)8(29,15(44,45)46)71-23(63,64)10(31,17(50,51)52)72-22(61,62)9(30,16(47,48)49)70-20(57,58)7(28,14(41,42)43)68-18(53,54)5(25,26)12(35,36)37/h2H2,1H3

>  <MOLECULAR_FORMULA>
C23H5F41O8

>  <AVERAGE_MASS>
1188.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1187.932971804

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -0.4180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    2.1640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.5984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -1.3402   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    0.8853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    2.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.1721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    1.1803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    3.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    3.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239    0.9713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    3.9960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    1.9795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    4.5615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <INPUT>
DTXSID10896037

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896037

>  <PREFERRED_NAME>
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <CASRN>
1606997-40-3

>  <INCHIKEY>
IRRRBLZNXPWFNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate

>  <SMILES>
CCOC(=O)C(=C)S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F9O3S/c1-3-21-5(19)4(2)22(20)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F9O3S

>  <AVERAGE_MASS>
366.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.997218726

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-(heptafluoropropyl)benzoate
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -1.3627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.3627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.8740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -4.3110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -4.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -5.7480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -6.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -6.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -5.6489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -7.8911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -7.8911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -4.0632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -6.3550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -8.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -5.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -6.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-(heptafluoropropyl)benzoate

>  <INPUT>
DTXSID50895963

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895963

>  <PREFERRED_NAME>
Ethyl 2-(heptafluoropropyl)benzoate

>  <CASRN>
1310492-25-1

>  <INCHIKEY>
UZONEQFBIPIBNM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-(heptafluoropropyl)benzoate

>  <SMILES>
CCOC(=O)C1=CC=CC=C1C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F7O2/c1-2-21-9(20)7-5-3-4-6-8(7)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3

>  <MOLECULAR_FORMULA>
C12H9F7O2

>  <AVERAGE_MASS>
318.191

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-(pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate
Actelion Java MolfileCreator 1.0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    0.0758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -1.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.6921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.3132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    1.7678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    0.2273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.2375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    1.8436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    0.3031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -1.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    1.9194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    0.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -1.0860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    1.9951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887    0.4546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -1.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    2.0709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534    0.5304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -0.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777    2.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    0.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264    1.9194   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -0.5556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9154    1.5027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9154    0.0126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9581   -1.9446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655    2.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655   -0.7071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -2.1972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8926   -2.9927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156    1.6037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156    0.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243   -4.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -5.4298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-(pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

>  <INPUT>
DTXSID50896278

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896278

>  <PREFERRED_NAME>
Ethyl 2-(pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

>  <CASRN>
135339-05-8

>  <INCHIKEY>
AILIUGSCIINIHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-(pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

>  <SMILES>
CCOC(=O)C1=C(N=C2C=CC=CN12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H9F15N2O2/c1-2-36-10(35)8-9(33-7-5-3-4-6-34(7)8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,2H2,1H3

>  <MOLECULAR_FORMULA>
C17H9F15N2O2

>  <AVERAGE_MASS>
558.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.042449983

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
Actelion Java MolfileCreator 1.0

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.7226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.9560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.6603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -2.6786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.0623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -2.1678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -3.4012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -0.7849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -2.8904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -4.1238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -1.5075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -3.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -5.0583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -5.7809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -7.2261   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -4.9710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -7.9487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844   -3.3763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926   -5.6937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -7.1389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933   -9.3939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260   -4.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -7.8615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -5.5441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267  -10.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104  -10.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -5.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193   -7.0517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -4.7343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520  -11.5493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356  -11.5493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -5.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691  -12.2594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate

>  <INPUT>
DTXSID70896215

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896215

>  <PREFERRED_NAME>
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate

>  <CASRN>
125162-61-0

>  <INCHIKEY>
IGRQPMQIIAQLAE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate

>  <SMILES>
CCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C(C1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C23H20F9NO2/c1-2-35-19(34)17(13-14-20(24,25)21(26,27)22(28,29)23(30,31)32)33-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3

>  <MOLECULAR_FORMULA>
C23H20F9NO2

>  <AVERAGE_MASS>
513.404

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.135032355

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.6936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.8983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.6571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -1.3872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -2.0808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -0.7301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -3.2855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -2.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -1.9713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758   -4.1859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -0.4137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041   -2.6649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -4.8795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -4.8795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4548   -1.8739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8055   -2.5675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

>  <INPUT>
DTXSID80336758

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80336758

>  <PREFERRED_NAME>
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

>  <CASRN>
189237-57-8

>  <INCHIKEY>
MVIFGNOCDBZRPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

>  <SMILES>
CCOC(=O)C(C(C)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F7O3/c1-3-19-6(18)5(4(2)17)7(10,11)8(12,13)9(14,15)16/h5H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H9F7O3

>  <AVERAGE_MASS>
298.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -0.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.8924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -1.3950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -2.5960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -2.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -0.7400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -3.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861   -2.7901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -4.1973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -2.0016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792   -2.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054   -0.4488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519   -4.1124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4257   -1.9167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.3397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519    0.3397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7722   -2.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1187   -1.8318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <INPUT>
DTXSID90550923

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90550923

>  <PREFERRED_NAME>
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <CASRN>
115479-06-6

>  <INCHIKEY>
MZZDFAKNMZPUCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <SMILES>
CCOC(=O)C(C(C)=O)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H9F7O4/c1-3-21-7(20)5(4(2)18)6(19)8(11,12)9(13,14)10(15,16)17/h5H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H9F7O4

>  <AVERAGE_MASS>
326.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.038905911

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 2-diazo-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.3218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    1.6102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    0.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -1.2497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.2163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -1.1776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    1.7544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1524    0.2884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.9012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    1.6222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4715    1.6943   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485    2.9560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096    1.7664   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    3.0281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    4.2898   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    5.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257    6.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
>  <Molecule Name>
Ethyl 2-diazo-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <INPUT>
DTXSID60896047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896047

>  <PREFERRED_NAME>
Ethyl 2-diazo-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <CASRN>
15959-98-5

>  <INCHIKEY>
PJAXFZHTZFOPJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 2-diazo-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <SMILES>
CCOC(=O)C(=[N+]=[N-])C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F7N2O3/c1-2-20-5(19)3(17-16)4(18)6(9,10)7(11,12)8(13,14)15/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F7N2O3

>  <AVERAGE_MASS>
310.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.01883917

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -1.3686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.3686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -4.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -4.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -4.2550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -5.7728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -6.4944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -5.6858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -7.9377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -8.6468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099  -10.0900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate

>  <INPUT>
DTXSID10895505

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895505

>  <PREFERRED_NAME>
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate

>  <CASRN>
773136-96-2

>  <INCHIKEY>
XZJVATYZWYQTRZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate

>  <SMILES>
CCOC(=O)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7O2

>  <AVERAGE_MASS>
256.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
256.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    2.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.6284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    3.0188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.4426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.8330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    1.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    4.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    2.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.0585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    3.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    5.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654    1.8789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807    4.1462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208    3.4197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    4.2339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate

>  <INPUT>
DTXSID40895659

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895659

>  <PREFERRED_NAME>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate

>  <CASRN>
117374-41-1

>  <INCHIKEY>
FGOVBOZQOFWGCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate

>  <SMILES>
CCOC(=O)C(=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F9O2/c1-3-20-5(19)4(2)6(10,11)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F9O2

>  <AVERAGE_MASS>
318.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
318.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.6897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.8877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -2.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.0813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -3.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -2.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -1.4279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -3.9690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158   -3.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0590   -2.6742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316   -1.1254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4022   -3.3640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7453   -2.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0885   -3.2672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <INPUT>
DTXSID20570533

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20570533

>  <PREFERRED_NAME>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <CASRN>
172287-15-9

>  <INCHIKEY>
OJIWQOOBUZRMCG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <SMILES>
CCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F9O2

>  <AVERAGE_MASS>
306.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -1.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.8207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.8207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -4.2685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -4.2685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -5.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -5.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -7.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -7.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -7.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -8.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -8.6119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -8.6119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242  -10.1346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114  -10.8585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096  -10.8585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950  -10.0472   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845  -12.3063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699  -13.0177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448  -14.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

>  <INPUT>
DTXSID80895931

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895931

>  <PREFERRED_NAME>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

>  <CASRN>
117516-21-9

>  <INCHIKEY>
LGEGUXDEXZWMAL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

>  <SMILES>
CCOC(=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F13O3/c1-2-26-4(25)3(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3

>  <MOLECULAR_FORMULA>
C10H5F13O3

>  <AVERAGE_MASS>
420.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.00311014

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2,2-dihydroxydecanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -5.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -5.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -7.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -7.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -8.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250  -10.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249  -10.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000  -11.5995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500  -11.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999  -11.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750  -13.0494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750  -12.9745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749  -12.9745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.4994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875  -15.2119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374  -15.2119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124  -16.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998  -17.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2,2-dihydroxydecanoate

>  <INPUT>
DTXSID00895978

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895978

>  <PREFERRED_NAME>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2,2-dihydroxydecanoate

>  <CASRN>
1401315-53-4

>  <INCHIKEY>
PKFAUAHQDYFZIK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2,2-dihydroxydecanoate

>  <SMILES>
CCOC(=O)C(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O4/c1-2-33-3(30)4(31,32)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h31-32H,2H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O4

>  <AVERAGE_MASS>
538.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3,4,4,4-tetrafluoro-2-oxo-3-(trifluoromethyl)butanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    1.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.0679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    3.1398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.1398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.6019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    1.9534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    4.4700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    6.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    4.6738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    4.6738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    5.8003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    4.5420   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    5.8722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036    5.9441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3,4,4,4-tetrafluoro-2-oxo-3-(trifluoromethyl)butanoate

>  <INPUT>
DTXSID60896345

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896345

>  <PREFERRED_NAME>
Ethyl 3,4,4,4-tetrafluoro-2-oxo-3-(trifluoromethyl)butanoate

>  <CASRN>
74405-85-9

>  <INCHIKEY>
RLXXVOHIWNLLHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,4,4,4-tetrafluoro-2-oxo-3-(trifluoromethyl)butanoate

>  <SMILES>
CCOC(=O)C(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O3/c1-2-17-4(16)3(15)5(8,6(9,10)11)7(12,13)14/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F7O3

>  <AVERAGE_MASS>
270.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    1.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.8565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    2.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    2.2680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.5227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    4.2344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.6795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    4.9341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    5.6459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    5.0910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    6.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    7.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    6.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    7.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    7.9139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    9.1685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    9.8803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    9.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   10.5800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   11.2918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062   10.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   11.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   12.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   13.9579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   14.0303   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   15.4297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   15.5021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   16.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   16.0450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   17.0463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   17.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   18.5784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   16.2742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   19.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   16.9739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   20.0502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   19.8330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   16.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   21.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   22.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate

>  <INPUT>
DTXSID10371374

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10371374

>  <PREFERRED_NAME>
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate

>  <CASRN>
674786-75-5

>  <INCHIKEY>
ZXPKQENNVJKVQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate

>  <SMILES>
CCOC(=O)CC1(CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1=O)C(=O)OCC

>  <INCHI_STRING>
InChI=1S/C20H17F17O6/c1-3-41-9(38)7-12(10(39)42-4-2)5-8(43-11(12)40)6-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C20H17F17O6

>  <AVERAGE_MASS>
676.323

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
676.075367038

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.7258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.6632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.4766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.0626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    2.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.8657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    1.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    2.1524   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.1126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    3.7542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.8259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    4.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -2.2775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.0250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319    6.1818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458   -0.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    6.9952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate

>  <INPUT>
DTXSID10895964

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895964

>  <PREFERRED_NAME>
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate

>  <CASRN>
2802-65-5

>  <INCHIKEY>
JZAVLGVXYZAKEC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate

>  <SMILES>
CCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H18F7NO2/c1-3-5-6-20-8(7-9(21)22-4-2)10(13,14)11(15,16)12(17,18)19/h8,20H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H18F7NO2

>  <AVERAGE_MASS>
341.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.122575965

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-(perfluorohexyl)propanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.6898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.9026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.6564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.3240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.5367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -2.0138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -0.6676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -3.2266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -2.6703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.3240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -3.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7313   -3.3712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546   -2.0249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -4.5839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0775   -4.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9120   -2.6703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433   -5.2293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4238   -4.6952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7700   -3.8607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1163   -4.5394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1831   -5.9413   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4625   -3.7050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8088   -4.3503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1551   -3.5158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-(perfluorohexyl)propanoate

>  <INPUT>
DTXSID20471970

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20471970

>  <PREFERRED_NAME>
Ethyl 3-(perfluorohexyl)propanoate

>  <CASRN>
60023-26-9

>  <INCHIKEY>
QMPHOSZUUXOKIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

>  <SMILES>
CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F13O2/c1-2-26-5(25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C11H9F13O2

>  <AVERAGE_MASS>
420.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
420.039495649

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    1.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.3598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -2.7197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -2.7197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -4.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -4.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -4.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -5.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -6.3665   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -6.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -5.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -5.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -6.2676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -3.9806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -6.2676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -7.7016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -5.4764   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -5.4764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -6.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7401   -6.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <INPUT>
DTXSID00896081

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896081

>  <PREFERRED_NAME>
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <CASRN>
132114-64-8

>  <INCHIKEY>
XMLQJCWVPGBECK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <SMILES>
CCOC(=O)CNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H16F9NO4/c1-3-26-8(24)5-7(23-6-9(25)27-4-2)10(14,15)11(16,17)12(18,19)13(20,21)22/h7,23H,3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H16F9NO4

>  <AVERAGE_MASS>
421.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
421.093561466

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)prop-2-enoate
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -1.3396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.3396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.8254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.6441   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    3.9093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    3.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -4.2381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    4.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    4.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -4.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -4.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -5.6508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    6.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    6.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    6.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -7.0636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -5.5778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -5.5778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.0514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    8.6102   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    9.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    9.4018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  3  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)prop-2-enoate

>  <INPUT>
DTXSID40896262

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896262

>  <PREFERRED_NAME>
Ethyl 3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)prop-2-enoate

>  <CASRN>
75988-12-4

>  <INCHIKEY>
YJYBQFZUOVGCIU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)prop-2-enoate

>  <SMILES>
CCOC(=O)C(=CC1=CC=C(C=C1)N(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H16F9NO4S/c1-4-31-13(28)12(9-10-5-7-11(8-6-10)27(2)3)32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h5-9H,4H2,1-3H3

>  <MOLECULAR_FORMULA>
C17H16F9NO4S

>  <AVERAGE_MASS>
501.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.06563264

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    2.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    1.6144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    2.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    1.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    3.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    3.2413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.8431   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    2.5279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    3.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    4.9432   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    2.6280   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9115    3.4415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    2.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <INPUT>
DTXSID00832080

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00832080

>  <PREFERRED_NAME>
Ethyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <CASRN>
87613-26-1

>  <INCHIKEY>
UARYAHHBHPRGQL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <SMILES>
CCOC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F7NO2/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h3H,2,16H2,1H3

>  <MOLECULAR_FORMULA>
C8H8F7NO2

>  <AVERAGE_MASS>
283.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
283.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.8162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    1.6323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    3.0174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.3957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.4485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    3.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    1.0140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    3.2523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    2.0157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    4.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    4.0685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    0.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    2.8319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    6.0224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    5.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    4.8723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    3.3513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    1.9044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    4.1674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930    3.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    4.2664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

>  <INPUT>
DTXSID70895708

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895708

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

>  <CASRN>
161261-13-8

>  <INCHIKEY>
BVMQJJKZDLWFDQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

>  <SMILES>
CCOC(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.9210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.7406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -1.3308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -2.5921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -3.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -2.6963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -4.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -1.8400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -4.8487   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -2.5343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -6.3068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -3.9808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987   -3.9924   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295   -1.6779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -2.3491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522   -1.4928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate

>  <INPUT>
DTXSID00895953

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895953

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate

>  <CASRN>
376-88-5

>  <INCHIKEY>
COCVUMHUMYGVPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate

>  <SMILES>
CCOC(=O)CC(C[N+]([O-])=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H10F7NO4/c1-2-21-6(18)3-5(4-17(19)20)7(10,11)8(12,13)9(14,15)16/h5H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C9H10F7NO4

>  <AVERAGE_MASS>
329.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.049804947

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.4249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    1.6244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    3.0115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    0.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    2.4367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    3.8237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.2489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    4.8484   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    2.5241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    3.3364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    4.9358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    2.6116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    3.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1337    2.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

>  <INPUT>
DTXSID90895624

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895624

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

>  <CASRN>
2707-76-8

>  <INCHIKEY>
HNPZFSDCMYGVLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

>  <SMILES>
CCOC(=O)CC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H9F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h4,16H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O3

>  <AVERAGE_MASS>
286.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    2.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    2.3621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    1.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    3.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    3.1577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.6523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.9460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    4.5162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    3.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2325   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    2.4478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    4.7487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.7415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    5.3117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    1.7379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661    2.5335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

>  <INPUT>
DTXSID70895647

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895647

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

>  <CASRN>
377-64-0

>  <INCHIKEY>
JFPGSWFWUDMPOT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

>  <SMILES>
CCOC(=O)CC(S)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H9F7O2S/c1-2-17-5(16)3-4(18)6(9,10)7(11,12)8(13,14)15/h4,18H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O2S

>  <AVERAGE_MASS>
302.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
302.021147845

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    4.9567   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <INPUT>
DTXSID10895484

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895484

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <CASRN>
424-66-8

>  <INCHIKEY>
CZQIYZIRNWFMOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <SMILES>
CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,6-heptafluoronorleucinate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.9712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.7041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -0.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -2.1860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -0.7834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -2.9189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -2.0975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.4802   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057   -2.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -4.2962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566   -2.0091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -2.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585   -1.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,6-heptafluoronorleucinate

>  <INPUT>
DTXSID40895694

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895694

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoronorleucinate

>  <CASRN>
63664-52-8

>  <INCHIKEY>
YAKVMKQFSVSQLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoronorleucinate

>  <SMILES>
CCOC(=O)C(N)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H10F7NO2/c1-2-18-5(17)4(16)3-6(9,10)7(11,12)8(13,14)15/h4H,2-3,16H2,1H3

>  <MOLECULAR_FORMULA>
C8H10F7NO2

>  <AVERAGE_MASS>
285.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.059975707

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.1973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -0.4245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    3.0087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    3.8202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.1985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    3.2459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    4.6317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    2.0100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    4.0574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    5.6554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    3.3333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    4.1448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    5.7428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876    3.4207   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    4.2322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3596    3.5081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <INPUT>
DTXSID10895686

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895686

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <CASRN>
82941-37-5

>  <INCHIKEY>
KBIQOBROPFYGIY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <SMILES>
CCOC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H7F9O3/c1-2-21-5(20)3-4(19)6(10,11)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F9O3

>  <AVERAGE_MASS>
334.138

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.025147552

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.8136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.2029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -0.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    1.6272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    3.0165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    2.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    1.2141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    3.2668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    4.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    2.0277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    4.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349    3.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740    4.1680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989    5.7701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9131    3.4421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523    4.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    3.5422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <INPUT>
DTXSID20895571

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895571

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <CASRN>
136905-37-8

>  <INCHIKEY>
MSMPYUBTQHQODZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <SMILES>
CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F9O2/c1-2-20-5(19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3

>  <MOLECULAR_FORMULA>
C9H9F9O2

>  <AVERAGE_MASS>
320.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.045882997

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.3778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.7555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    4.1333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.8300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    0.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    4.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.0302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.4841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    4.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -1.4274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -3.4630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -2.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -4.1829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -4.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -3.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -5.3993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -5.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -7.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -5.1138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -6.6281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

>  <INPUT>
DTXSID50895706

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895706

>  <PREFERRED_NAME>
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

>  <CASRN>
165281-74-3

>  <INCHIKEY>
JGUVWYUPMQRWNA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

>  <SMILES>
CCOC(=O)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H8F13IO2/c1-2-27-5(26)4(25)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C11H8F13IO2

>  <AVERAGE_MASS>
546.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.93614

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4,4-difluoro-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]pentanoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.7825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.7092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    1.3572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.2105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.4306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.9196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -2.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.1179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -3.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    3.5825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.0908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    4.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -2.8367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -4.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -4.8419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    4.2183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -6.0524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -4.0472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -5.5389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    5.5755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    6.9327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8742    5.6489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6690    7.0061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2340    7.0795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4,4-difluoro-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]pentanoate

>  <INPUT>
DTXSID90896075

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896075

>  <PREFERRED_NAME>
Ethyl 4,4-difluoro-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]pentanoate

>  <CASRN>
1361253-41-9

>  <INCHIKEY>
VWTZJHIQIGBHCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4-difluoro-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]pentanoate

>  <SMILES>
CCOC(=O)CCC(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F11O5S/c1-2-26-6(23)3-4-7(12,13)5-27-28(24,25)11(21,22)9(16,17)8(14,15)10(18,19)20/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H11F11O5S

>  <AVERAGE_MASS>
464.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
464.015154421

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.4246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    0.8367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    2.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.3957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    1.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -3.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    3.0414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.4409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.5100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -4.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.8780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -5.6192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    4.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    4.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    2.1143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -6.2975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -6.2975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -7.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -8.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate

>  <INPUT>
DTXSID60896087

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896087

>  <PREFERRED_NAME>
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate

>  <CASRN>
1262679-06-0

>  <INCHIKEY>
WIKFLLRFLVLBKC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate

>  <SMILES>
CCOC(=O)C1=CC=C(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3

>  <MOLECULAR_FORMULA>
C13H9F9O2S

>  <AVERAGE_MASS>
400.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.017954171

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.0747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.4576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -1.1586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    1.5323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -1.0838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -2.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -0.6478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -3.6875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -2.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -0.5731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -3.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6706   -2.0929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.4983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -3.5380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157   -2.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -1.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -0.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -3.4633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate

>  <INPUT>
DTXSID90895649

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895649

>  <PREFERRED_NAME>
Ethyl 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate

>  <CASRN>
1604816-68-3

>  <INCHIKEY>
SRBGSZZLJNLEIV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate

>  <SMILES>
CCOS(=O)(=O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F9O3S/c1-2-22-23(20,21)6-4-3-5-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H13F9O3S

>  <AVERAGE_MASS>
384.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.04416892

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.8878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -2.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.3317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -4.2570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -4.2570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -5.7756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -6.4976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -6.4976   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -7.9415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -8.7381   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -8.7381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389  -10.1073   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -8.1780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -8.1780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701  -10.1073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -9.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -6.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -6.6220   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -9.0991   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2693   -8.5389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -6.0619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -8.5389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676   -6.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -9.4600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 17 20  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate

>  <INPUT>
DTXSID60896289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896289

>  <PREFERRED_NAME>
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate

>  <CASRN>
545359-89-5

>  <INCHIKEY>
NMUOCMHRTRQPTH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate

>  <SMILES>
CCOC(=O)C1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)N(N=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C16H12F7N3O3/c1-2-29-12(27)10-8-24-26(9-6-4-3-5-7-9)11(10)25-13(28)14(17,18)15(19,20)16(21,22)23/h3-8H,2H2,1H3,(H,25,28)

>  <MOLECULAR_FORMULA>
C16H12F7N3O3

>  <AVERAGE_MASS>
427.279

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.076688399

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -4.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -4.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -6.5542   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.5542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -8.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -8.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -8.7306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -10.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416  -10.9069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002  -10.9069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757  -12.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721  -13.0833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate

>  <INPUT>
DTXSID10896032

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896032

>  <PREFERRED_NAME>
Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate

>  <CASRN>
1574401-92-5

>  <INCHIKEY>
OAIGYRUBDFKAAL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate

>  <SMILES>
CCOC(=O)C1=CC=C(N=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F7NO2/c1-2-21-8(20)6-3-4-7(19-5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,2H2,1H3

>  <MOLECULAR_FORMULA>
C11H8F7NO2

>  <AVERAGE_MASS>
319.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.044325643

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 6-(nonafluorobutyl)-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Actelion Java MolfileCreator 1.0

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    0.7656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    2.2967   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.0837   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.8493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    2.3805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    4.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    3.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    4.6772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    4.6772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    6.1365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -1.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    0.9211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547    4.6891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    2.4642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    6.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    6.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    7.6677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -1.9259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9667    0.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385    3.2417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    7.7395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    7.7395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    9.1988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -1.1603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103    4.7729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   10.7300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    9.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    9.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
  6  7  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 6-(nonafluorobutyl)-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

>  <INPUT>
DTXSID20896280

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896280

>  <PREFERRED_NAME>
Ethyl 6-(nonafluorobutyl)-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

>  <CASRN>
281189-83-1

>  <INCHIKEY>
DPPZXQLFUUGHRN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 6-(nonafluorobutyl)-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

>  <SMILES>
CCOC(=O)C1=C(NC(=S)NC1C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H13F9N2O2S/c1-2-30-12(29)9-10(8-6-4-3-5-7-8)27-13(31)28-11(9)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-7,10H,2H2,1H3,(H2,27,28,31)

>  <MOLECULAR_FORMULA>
C17H13F9N2O2S

>  <AVERAGE_MASS>
480.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
480.055402308

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-3-oxodecanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.8522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.4031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    2.2458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.7045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    0.4492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    2.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    1.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    3.4090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    2.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    4.8025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    4.2612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320    3.6048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    4.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    3.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    2.3494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980    4.6528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534    3.9963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4843    2.5452   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8087    4.8486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0640    4.1921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3194    5.0444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-3-oxodecanoate

>  <INPUT>
DTXSID20895697

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895697

>  <PREFERRED_NAME>
Ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-3-oxodecanoate

>  <CASRN>
1444474-83-2

>  <INCHIKEY>
YOBKMDFEVAZUIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-3-oxodecanoate

>  <SMILES>
CCOC(=O)CC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F9O3/c1-2-24-8(23)6-7(22)4-3-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C12H13F9O3

>  <AVERAGE_MASS>
376.219

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
376.072097746

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    2.2121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -0.4273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.0291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    2.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    3.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    3.2804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    4.8892   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    2.5514   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    3.3684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    2.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    1.1815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    3.4564   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    2.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430    3.5444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <INPUT>
DTXSID40896080

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896080

>  <PREFERRED_NAME>
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <CASRN>
88435-34-1

>  <INCHIKEY>
NWRFHCJHNATFMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <SMILES>
CCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F7NO3/c1-2-19-4(17)3-16-5(18)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3,(H,16,18)

>  <MOLECULAR_FORMULA>
C8H8F7NO3

>  <AVERAGE_MASS>
299.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-ethyl-N-((heptadecafluorooctyl)sulfonyl)glycinate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.6887   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.8354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    1.3660   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.2306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.4338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -0.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -2.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    4.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    2.7998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -3.0821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.6031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -3.6691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    4.1659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    5.4642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -4.3126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -2.8224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -4.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    6.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -4.0530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -5.5432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -6.1302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    8.1962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -5.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -6.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -7.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -6.5141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -8.0043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -8.5914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -7.7447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -9.2349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399   -9.8219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093  -10.4655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -8.9752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753  -11.0525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-ethyl-N-((heptadecafluorooctyl)sulfonyl)glycinate

>  <INPUT>
DTXSID3062027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3062027

>  <PREFERRED_NAME>
Ethyl N-ethyl-N-((heptadecafluorooctyl)sulfonyl)glycinate

>  <CASRN>
1869-77-8

>  <INCHIKEY>
LMUUXHHNCDERBQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)glycinate

>  <SMILES>
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H12F17NO4S/c1-3-32(5-6(33)36-4-2)37(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H12F17NO4S

>  <AVERAGE_MASS>
613.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
613.021557815

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-ethyl-N-((nonafluorobutyl)sulfonyl)glycinate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.0739   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.4407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -1.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    1.6500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.3545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.1478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.5145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.3642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.7239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -1.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.2216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    0.2955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.8813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.7977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -1.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.2955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    2.9552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -1.1328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.8716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    0.3694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294    4.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-ethyl-N-((nonafluorobutyl)sulfonyl)glycinate

>  <INPUT>
DTXSID6070514

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6070514

>  <PREFERRED_NAME>
Ethyl N-ethyl-N-((nonafluorobutyl)sulfonyl)glycinate

>  <CASRN>
67584-63-8

>  <INCHIKEY>
FUWUVCJRFPBKEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)glycinate

>  <SMILES>
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F9NO4S/c1-3-20(5-6(21)24-4-2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H12F9NO4S

>  <AVERAGE_MASS>
413.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.034332511

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.7120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.7857   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -1.2154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.3627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.4308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    2.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    2.7254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.3571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -3.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    2.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    3.5234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    4.0881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -3.5725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.2835   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    3.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    4.8861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    5.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -3.4989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    4.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    6.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    6.8136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0959   -3.4252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    6.1138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    7.6116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    8.1763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    7.4765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    8.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    9.5390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   10.9017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    8.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   10.3370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinate

>  <INPUT>
DTXSID1071903

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071903

>  <PREFERRED_NAME>
Ethyl N-ethyl-N-((pentadecafluoroheptyl)sulfonyl)glycinate

>  <CASRN>
68957-54-0

>  <INCHIKEY>
SGKAKWJMQQSXDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)glycinate

>  <SMILES>
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F15NO4S/c1-3-29(5-6(30)33-4-2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H12F15NO4S

>  <AVERAGE_MASS>
563.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
563.024751489

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-ethyl-N-((tridecafluorohexyl)sulfonyl)glycinate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.2304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.6547   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.1806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.0770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.6819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -0.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    3.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    2.5286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -1.8964   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    0.3612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    1.2981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.8944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    3.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294   -0.2935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    4.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    4.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1952    0.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    2.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    5.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    5.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    5.8811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    3.8041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    6.4004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-ethyl-N-((tridecafluorohexyl)sulfonyl)glycinate

>  <INPUT>
DTXSID6071902

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071902

>  <PREFERRED_NAME>
Ethyl N-ethyl-N-((tridecafluorohexyl)sulfonyl)glycinate

>  <CASRN>
68957-53-9

>  <INCHIKEY>
CTKLJYAZSQZYAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)glycinate

>  <SMILES>
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F13NO4S/c1-3-26(5-6(27)30-4-2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H12F13NO4S

>  <AVERAGE_MASS>
513.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.027945163

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl N-ethyl-N-((undecafluoropentyl)sulphonyl)glycinate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.2304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.6660   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.1693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.6820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -0.4854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    3.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.5286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -1.9077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    0.3499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    1.2981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.8944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    3.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294   -0.3048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    4.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    4.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    5.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    2.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    5.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl N-ethyl-N-((undecafluoropentyl)sulphonyl)glycinate

>  <INPUT>
DTXSID1071668

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071668

>  <PREFERRED_NAME>
Ethyl N-ethyl-N-((undecafluoropentyl)sulphonyl)glycinate

>  <CASRN>
68555-79-3

>  <INCHIKEY>
YEORWLLYWQFDEW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)glycinate

>  <SMILES>
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F11NO4S/c1-3-23(5-6(24)27-4-2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H12F11NO4S

>  <AVERAGE_MASS>
463.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.031138837

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl [(2,2,3,3,4,4,4-heptafluorobutanimidoyl)oxy]acetate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    2.2121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -0.4273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.0291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    2.4509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    3.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    3.2804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    2.5514   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    4.8892   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    3.3684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    2.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    1.1815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    3.4564   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    2.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430    3.5444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl [(2,2,3,3,4,4,4-heptafluorobutanimidoyl)oxy]acetate

>  <INPUT>
DTXSID70895945

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895945

>  <PREFERRED_NAME>
Ethyl [(2,2,3,3,4,4,4-heptafluorobutanimidoyl)oxy]acetate

>  <CASRN>
4314-33-4

>  <INCHIKEY>
UTKCLYLLDFWDFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl [(2,2,3,3,4,4,4-heptafluorobutanimidoyl)oxy]acetate

>  <SMILES>
CCOC(=O)COC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F7NO3/c1-2-18-4(17)3-19-5(16)6(9,10)7(11,12)8(13,14)15/h16H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H8F7NO3

>  <AVERAGE_MASS>
299.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.0885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    1.5301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.5554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.1770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    1.4416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.6440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -0.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.3531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -1.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.3541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -1.6187   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    0.8599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -1.2140   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    0.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050   -2.1624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211    1.1002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    0.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -1.1002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9503    1.2014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2149    0.4805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795    1.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate

>  <INPUT>
DTXSID50896233

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896233

>  <PREFERRED_NAME>
Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate

>  <CASRN>
1428569-18-9

>  <INCHIKEY>
CCCFGOLUOHAGOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate

>  <SMILES>
CCOC(=O)CC1=CC(=NN1C)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(19-20(6)2)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H11F7N2O2

>  <AVERAGE_MASS>
336.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.070874743

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl [5-(heptafluoropropyl)-1-methyl-1H-pyrazol-3-yl]acetate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.2389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.2072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.4778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    2.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.9682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    0.7168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    2.3137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.7293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.9557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    2.3514   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.0880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9345    2.1000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.8227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351    0.6413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800   -0.0880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    0.7293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4495    2.3389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0147    0.8173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2596    0.0880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Molecule Name>
Ethyl [5-(heptafluoropropyl)-1-methyl-1H-pyrazol-3-yl]acetate

>  <INPUT>
DTXSID30896236

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896236

>  <PREFERRED_NAME>
Ethyl [5-(heptafluoropropyl)-1-methyl-1H-pyrazol-3-yl]acetate

>  <CASRN>
1428569-19-0

>  <INCHIKEY>
YKRCJHNYACIIBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl [5-(heptafluoropropyl)-1-methyl-1H-pyrazol-3-yl]acetate

>  <SMILES>
CCOC(=O)CC1=NN(C)C(=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(20(2)19-6)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H11F7N2O2

>  <AVERAGE_MASS>
336.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.070874743

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl heptafluorobutyrylacetate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.0130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    2.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    3.8256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.2002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.2505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    4.8507   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    2.5254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4261    3.3380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    4.9383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638    2.6129   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    3.4255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1392    2.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl heptafluorobutyrylacetate

>  <INPUT>
DTXSID80334416

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80334416

>  <PREFERRED_NAME>
Ethyl heptafluorobutyrylacetate

>  <CASRN>
336-62-9

>  <INCHIKEY>
CMGCMFZWEPCGSQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <SMILES>
CCOC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F7O3

>  <AVERAGE_MASS>
284.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
284.028341226

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5908   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.1558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.5287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -1.0813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.5230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.5841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -2.4484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752   -0.9321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -2.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.8576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8424    0.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8424   -2.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -0.7830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841    0.8079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -2.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003   -0.7084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420   -0.6339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258    0.8824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258   -2.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate

>  <INPUT>
DTXSID40895654

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895654

>  <PREFERRED_NAME>
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate

>  <CASRN>
1189052-97-8

>  <INCHIKEY>
VCDRIXYHTRFOBV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate

>  <SMILES>
CCOP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H10F13O3P/c1-2-26-27(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-4H2,1H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C10H10F13O3P

>  <AVERAGE_MASS>
456.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.015997299

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluorobutanoate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.6087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.6087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    3.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    3.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    4.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    4.6819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.6819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    6.1465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    6.9268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    6.9268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    8.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    9.2438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluorobutanoate

>  <INPUT>
DTXSID9059882

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059882

>  <PREFERRED_NAME>
Ethyl perfluorobutanoate

>  <CASRN>
356-27-4

>  <INCHIKEY>
JVHJRIQPDBCRRE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl heptafluorobutanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluorobutyl ether
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.0720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.1440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.6803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -1.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.2881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    1.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.3601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    1.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    1.7643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluorobutyl ether

>  <INPUT>
DTXSID0073118

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0073118

>  <PREFERRED_NAME>
Ethyl perfluorobutyl ether

>  <CASRN>
163702-05-4

>  <INCHIKEY>
DFUYAWQUODQGFF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

>  <SMILES>
CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F9O

>  <AVERAGE_MASS>
264.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
60

>  <CPDAT_COUNT>
5

>  <MONOISOTOPIC_MASS>
264.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluorododecanoate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.3986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    1.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    3.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    2.0177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875    2.8273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    4.8823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    6.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    3.6493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312    5.6919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    7.0744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    4.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643    6.5014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    5.2684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422    7.8839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0973    7.3235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8197    6.0904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877    8.7060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303    8.1330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0527    6.9000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208    9.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    8.9426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2857    7.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   10.3251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7964    9.7646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217   11.3588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0294    9.0547   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2625    9.8643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4955    9.1543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluorododecanoate

>  <INPUT>
DTXSID20371921

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20371921

>  <PREFERRED_NAME>
Ethyl perfluorododecanoate

>  <CASRN>
158607-41-1

>  <INCHIKEY>
UQZFWRDNDBASDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl tricosafluorododecanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H5F23O2/c1-2-39-3(38)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)37/h2H2,1H3

>  <MOLECULAR_FORMULA>
C14H5F23O2

>  <AVERAGE_MASS>
642.155

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
641.99222715

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.6504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.2895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -2.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.9399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -0.5831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -3.1621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -2.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -1.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -3.8125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -3.2406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6138   -1.8838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -4.4629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408   -3.8910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706   -2.5342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -5.1132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4976   -4.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649   -5.9542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8544   -3.7004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2112   -4.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5680   -3.5097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluoroheptanoate

>  <INPUT>
DTXSID80194350

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80194350

>  <PREFERRED_NAME>
Ethyl perfluoroheptanoate

>  <CASRN>
41430-70-0

>  <INCHIKEY>
ZESCSNXJAROIJS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl tridecafluoroheptanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3

>  <MOLECULAR_FORMULA>
C9H5F13O2

>  <AVERAGE_MASS>
392.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluorononanoate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.8751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.7074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -1.2912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -2.5151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    0.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -1.9312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -3.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.5726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4344   -2.5713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -1.2126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -3.7951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931   -3.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239   -1.8527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -4.4351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517   -3.8513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938   -2.4927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117   -5.0751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5103   -4.4913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412   -3.1327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8590   -5.7151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8689   -5.1425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998   -3.7839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2177   -6.3664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2275   -5.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2949   -7.1973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5861   -4.9516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9447   -5.5916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3033   -4.7608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluorononanoate

>  <INPUT>
DTXSID60184456

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60184456

>  <PREFERRED_NAME>
Ethyl perfluorononanoate

>  <CASRN>
30377-52-7

>  <INCHIKEY>
DRLDSHOYANTUND-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl heptadecafluorononanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3

>  <MOLECULAR_FORMULA>
C11H5F17O2

>  <AVERAGE_MASS>
492.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
492.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluorooctanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.8248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -4.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -4.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -5.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -5.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -7.2495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -7.1745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -8.6994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -8.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -8.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250  -10.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249  -10.0743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248  -10.0743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000  -11.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375  -12.3241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874  -12.3241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624  -13.7740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498  -14.4865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluorooctanoate

>  <INPUT>
DTXSID5062849

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5062849

>  <PREFERRED_NAME>
Ethyl perfluorooctanoate

>  <CASRN>
3108-24-5

>  <INCHIKEY>
JTOFFHFAQBLPTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl pentadecafluorooctanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3

>  <MOLECULAR_FORMULA>
C10H5F15O2

>  <AVERAGE_MASS>
442.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
442.005001846

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluoropentanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.6390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.8610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.7175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.2780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.5605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -3.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -2.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -1.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.7781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -3.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -4.6077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1391   -2.3655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956   -3.0045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8521   -2.1749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluoropentanoate

>  <INPUT>
DTXSID50335697

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50335697

>  <PREFERRED_NAME>
Ethyl perfluoropentanoate

>  <CASRN>
424-36-2

>  <INCHIKEY>
JBEYNXOZKKQLOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl nonafluoropentanoate

>  <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F9O2

>  <AVERAGE_MASS>
292.101

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.014582868

>  <MOL_FILE>
MOL_FILE

$$$$
Ethyl perfluoropentanyl ketone
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    0.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.4297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    3.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    1.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.2396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    4.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    2.0061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    4.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    5.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    4.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.4668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    4.1617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684    4.9716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Ethyl perfluoropentanyl ketone

>  <INPUT>
DTXSID90659945

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90659945

>  <PREFERRED_NAME>
Ethyl perfluoropentanyl ketone

>  <CASRN>
383177-55-7

>  <INCHIKEY>
VHTNJYGNFUMJTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctan-3-one

>  <SMILES>
CCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F11O/c1-2-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F11O

>  <AVERAGE_MASS>
326.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.016474574

>  <MOL_FILE>
MOL_FILE

$$$$
Flubendiamide
Actelion Java MolfileCreator 1.0

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    0.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.1064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.5966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396   -2.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    0.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    2.4352   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.4352   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    1.7412   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -0.5114   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.7533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0483    0.2679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    3.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.5357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    1.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4120   -0.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214    1.8264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    3.1536   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    0.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851   -1.8386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    2.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    4.7121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    1.7533   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    3.2266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8123    1.9116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1760    2.6909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7345    3.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0161    1.5464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4454    4.0911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8563    0.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8716    0.8158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3190    2.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7757    5.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3009    3.3849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7483    4.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  7  9  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Molecule Name>
Flubendiamide

>  <INPUT>
DTXSID4047672

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4047672

>  <PREFERRED_NAME>
Flubendiamide

>  <CASRN>
272451-65-7

>  <INCHIKEY>
ZGNITFSDLCMLGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
N~1~-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-N~2~-[1-(methanesulfonyl)-2-methylpropan-2-yl]benzene-1,2-dicarboxamide

>  <SMILES>
CC1=CC(=CC=C1NC(=O)C1=CC=CC(I)=C1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

>  <MOLECULAR_FORMULA>
C23H22F7IN2O4S

>  <AVERAGE_MASS>
682.39

>  <NUMBER_OF_PUBMED_ARTICLES>
50

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.02332

>  <MOL_FILE>
MOL_FILE

$$$$
Fluorocarbon FC 70
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    1.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    2.1728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    3.5432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.9506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.9753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    4.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    1.7531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    3.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    2.5555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    5.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    4.5802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    5.9506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    3.3580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    5.3827   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    4.6790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    6.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.4691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    6.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    3.9753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    7.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    7.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    8.5308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    2.7654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    3.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    8.6049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    8.6049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   10.1110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    2.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    4.6419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    2.5679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   10.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   10.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   11.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826    1.3580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    3.9382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4073    1.8642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   11.7653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   11.7653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   13.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    3.2345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6048    0.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295    1.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   13.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   13.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   14.8517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
>  <Molecule Name>
Fluorocarbon FC 70

>  <INPUT>
DTXSID4059835

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059835

>  <PREFERRED_NAME>
Fluorocarbon FC 70

>  <CASRN>
338-84-1

>  <INCHIKEY>
AQZYBQIAUSKCCS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N,N-bis(undecafluoropentyl)pentan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C15F33N/c16-1(17,4(22,23)10(34,35)36)7(28,29)13(43,44)49(14(45,46)8(30,31)2(18,19)5(24,25)11(37,38)39)15(47,48)9(32,33)3(20,21)6(26,27)12(40,41)42

>  <MOLECULAR_FORMULA>
C15F33N

>  <AVERAGE_MASS>
821.119

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
820.950378383

>  <MOL_FILE>
MOL_FILE

$$$$
Fluoroether E-6
Actelion Java MolfileCreator 1.0

 67 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.5716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    3.1433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.3721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    3.4925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.4989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.2702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.8482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    3.8418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    2.6194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    3.4302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    4.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.9270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    2.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    5.5382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    5.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    6.4238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    3.0061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.4843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    0.9604   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204    1.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455    2.6319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -0.4116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    1.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -1.8585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182   -1.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529    0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    1.1850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    2.7067   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6273    3.5175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    2.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    4.9020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622    4.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780    6.3988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320    4.1910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182    6.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    3.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    5.8874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970    5.1265   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3319    4.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5336    3.1807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0429    5.8001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5668    3.7046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4648    6.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6583    6.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7539    7.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7685    2.4697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9139    4.3158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8016    2.9936   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7268    1.5467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1302    1.6215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1737    1.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6519    0.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593    0.5488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0988    3.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6206    1.6964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0553    0.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246   -0.7858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5771   -1.3471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8120   -2.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0468   -1.2473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7371   -3.5050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1405   -3.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6623   -4.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840   -3.4302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
M  END
>  <Molecule Name>
Fluoroether E-6

>  <INPUT>
DTXSID40880484

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880484

>  <PREFERRED_NAME>
Fluoroether E-6

>  <CASRN>
55154-18-2

>  <INCHIKEY>
RPIANCZCOWLFSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Hexacosafluoro-5,8,11,14,17-pentakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosanato

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

>  <INCHI_STRING>
InChI=1/C20HF41O6/c21-1(2(22,23)24)62-16(52,53)4(27,10(35,36)37)64-18(56,57)6(29,12(41,42)43)66-20(60,61)8(31,14(47,48)49)67-19(58,59)7(30,13(44,45)46)65-17(54,55)5(28,11(38,39)40)63-15(50,51)3(25,26)9(32,33)34/h1H

>  <MOLECULAR_FORMULA>
C20HF41O6

>  <AVERAGE_MASS>
1116.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1115.911842435

>  <MOL_FILE>
MOL_FILE

$$$$
Fluoroether E4
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -0.4579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.9158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.7945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.0272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    0.5693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.6336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    2.5123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    3.1188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    2.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    3.9975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    5.5816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    7.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    5.9281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    5.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    7.4875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    4.8638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    6.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    4.2202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073    5.7301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    7.2400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    8.0321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    6.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    9.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    8.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    8.6880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   10.7795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   10.8909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534    7.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   10.3959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    9.6409   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    8.9231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    7.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   10.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    8.2177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340   11.6706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   11.1013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271   10.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    8.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    6.9925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488    7.4999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2746    6.0643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    5.3588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7250    4.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954    4.1336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2176    6.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Fluoroether E4

>  <INPUT>
DTXSID00880243

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880243

>  <PREFERRED_NAME>
Fluoroether E4

>  <CASRN>
26738-51-2

>  <INCHIKEY>
NOCLWIPRQIWFMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Icosafluoro-5,8,11-tris(trifluoromethyl)-3,6,9,12-tetraoxapentadecane

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

>  <INCHI_STRING>
InChI=1/C14HF29O4/c15-1(2(16,17)18)44-12(38,39)4(21,8(27,28)29)46-14(42,43)6(23,10(33,34)35)47-13(40,41)5(22,9(30,31)32)45-11(36,37)3(19,20)7(24,25)26/h1H

>  <MOLECULAR_FORMULA>
C14HF29O4

>  <AVERAGE_MASS>
784.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
783.941175239

>  <MOL_FILE>
MOL_FILE

$$$$
Furan, 2,2,3,3,4,4-hexafluorotetrahydro-5-(2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl)-
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    3.0188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    3.9365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    1.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    3.0913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.4822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    3.7916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    2.6928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    6.9312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.5546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.5546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    6.4844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    8.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    7.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    7.0036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    4.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    5.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    7.1002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    4.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    5.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Furan, 2,2,3,3,4,4-hexafluorotetrahydro-5-(2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl)-

>  <INPUT>
DTXSID50880950

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880950

>  <PREFERRED_NAME>
Furan, 2,2,3,3,4,4-hexafluorotetrahydro-5-(2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl)-

>  <CASRN>
71302-72-2

>  <INCHIKEY>
PCNHGPSESDZSRB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4-Hexafluoro-5-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxolane

>  <SMILES>
FC(F)(F)C(C1OC(F)(F)C(F)(F)C1(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O/c9-3(10)1(24-8(22,23)4(3,11)12)2(5(13,14)15,6(16,17)18)7(19,20)21/h1H

>  <MOLECULAR_FORMULA>
C8HF15O

>  <AVERAGE_MASS>
398.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.978787097

>  <MOL_FILE>
MOL_FILE

$$$$
Hentriacontafluorohexadecanoyl fluoride
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.7748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.3244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    2.3971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.3971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    3.8740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    5.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    5.4963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    5.4963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    6.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    7.0459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    8.5228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    8.5955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    8.5955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   10.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   10.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   10.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   11.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   11.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   11.6947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   13.1717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   13.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   13.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   14.7213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   14.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   14.7939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   16.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   16.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   16.3435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   17.8205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   17.8931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   17.8931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   19.3701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   19.4427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   19.4427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   20.9197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   20.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   20.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   22.4693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   22.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   22.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   24.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   25.5685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   24.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   24.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
Hentriacontafluorohexadecanoyl fluoride

>  <INPUT>
DTXSID40895674

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895674

>  <PREFERRED_NAME>
Hentriacontafluorohexadecanoyl fluoride

>  <CASRN>
210972-74-0

>  <INCHIKEY>
ILEPULLEPPEBPZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hentriacontafluorohexadecanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C16F32O/c17-1(49)2(18,19)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)48

>  <MOLECULAR_FORMULA>
C16F32O

>  <AVERAGE_MASS>
816.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
815.943815836

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluoro-N,N-bis(2-hydroxyethyl)octanesulphonamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.2143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.3615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7973   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.7114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.3672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.9257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    0.6501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -1.4228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.8831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    3.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.6371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.1342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.1717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    4.7344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.3485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -2.8456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431   -1.4841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -4.0598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8073   -3.5570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045   -2.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -4.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1688   -4.2684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9660   -2.9069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -5.4826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5302   -4.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3275   -3.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188   -6.1940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8917   -5.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2531   -6.4025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6889   -4.3297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1803   -6.9054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluoro-N,N-bis(2-hydroxyethyl)octanesulphonamide

>  <INPUT>
DTXSID10193639

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10193639

>  <PREFERRED_NAME>
Heptadecafluoro-N,N-bis(2-hydroxyethyl)octanesulphonamide

>  <CASRN>
40630-61-3

>  <INCHIKEY>
SSTHBHCRNGPPAI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N,N-bis(2-hydroxyethyl)octane-1-sulfonamide

>  <SMILES>
OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F17NO4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2

>  <MOLECULAR_FORMULA>
C12H10F17NO4S

>  <AVERAGE_MASS>
587.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
587.005907751

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluoro-N-(2-(phosphonooxy)ethyl)-N-propyloctanesulphonamide
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.3634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.7984   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    2.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.9285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.6510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    3.1813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -2.1373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.1720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    4.7536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -0.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -3.3533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -2.8497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.9827   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -4.0657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -1.4863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172   -3.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    2.3461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -0.2334   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    1.7811   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -4.7659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156   -2.1864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806   -4.2623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4682   -5.4783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9913   -2.8988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5440   -4.9747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3425   -3.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -6.1907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9075   -5.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2709   -6.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1951   -6.8909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7182   -4.3114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluoro-N-(2-(phosphonooxy)ethyl)-N-propyloctanesulphonamide

>  <INPUT>
DTXSID20880543

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880543

>  <PREFERRED_NAME>
Heptadecafluoro-N-(2-(phosphonooxy)ethyl)-N-propyloctanesulphonamide

>  <CASRN>
64264-44-4

>  <INCHIKEY>
WTBPTHWHWVYYJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(propyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F17NO6PS/c1-2-3-31(4-5-37-38(32,33)34)39(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

>  <MOLECULAR_FORMULA>
C13H13F17NO6PS

>  <AVERAGE_MASS>
665.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
664.992974086

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluoro-N-methylisooctanesulphonamide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.5427   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.3848   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.3401   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.3484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.5792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    1.1540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.7614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917   -0.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    0.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.9557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1344   -0.7653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624    0.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -2.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -0.9475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0051    0.5831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706   -2.3444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1955   -1.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5031   -2.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9851    0.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5560   -1.8342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2927    1.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5400    0.2672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7747    1.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8923   -1.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6289   -3.2433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8923   -2.5266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluoro-N-methylisooctanesulphonamide

>  <INPUT>
DTXSID10881125

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881125

>  <PREFERRED_NAME>
Heptadecafluoro-N-methylisooctanesulphonamide

>  <CASRN>
93894-71-4

>  <INCHIKEY>
ZGKQZNCLVBOAST-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,7,7,7-Tetradecafluoro-N-methyl-6-(trifluoromethyl)heptane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)6(17,18)5(15,16)4(13,14)3(11,12)2(10,7(19,20)21)8(22,23)24/h27H,1H3

>  <MOLECULAR_FORMULA>
C9H4F17NO2S

>  <AVERAGE_MASS>
513.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.969128318

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluorononanenitrile
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.3258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.2535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.7597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710    0.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    1.8320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -1.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138    0.3616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    1.9043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861   -1.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565    0.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    1.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288   -0.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993    0.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8716    2.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8716   -0.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3420    0.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    2.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144   -0.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8848    0.6508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4275    0.7232   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluorononanenitrile

>  <INPUT>
DTXSID00895458

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895458

>  <PREFERRED_NAME>
Heptadecafluorononanenitrile

>  <CASRN>
82416-71-5

>  <INCHIKEY>
QXLCIRIVPLDAGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorononanenitrile

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

>  <INCHI_STRING>
InChI=1S/C9F17N/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26

>  <MOLECULAR_FORMULA>
C9F17N

>  <AVERAGE_MASS>
445.079

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
444.975927775

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluorononanoyl bromide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.7880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.0849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    2.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    3.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    3.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    3.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    5.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    6.9949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    7.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    8.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    8.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    8.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   10.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   10.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   10.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   11.6501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   11.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   11.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   13.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   14.7535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   13.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   13.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluorononanoyl bromide

>  <INPUT>
DTXSID10895585

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895585

>  <PREFERRED_NAME>
Heptadecafluorononanoyl bromide

>  <CASRN>
261503-42-8

>  <INCHIKEY>
UVJKQOBSOWPCAF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorononanoyl bromide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)=O

>  <INCHI_STRING>
InChI=1S/C9BrF17O/c10-1(28)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9BrF17O

>  <AVERAGE_MASS>
526.975

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
525.886106

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluorononanoyl fluoride
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.7880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.0849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    2.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    3.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    3.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    3.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    5.4432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    5.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    6.9949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    7.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    8.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    8.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    8.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   10.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   10.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   10.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   11.6501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   11.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   11.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   13.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   14.7535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   13.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   13.2745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluorononanoyl fluoride

>  <INPUT>
DTXSID00895554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895554

>  <PREFERRED_NAME>
Heptadecafluorononanoyl fluoride

>  <CASRN>
558-95-2

>  <INCHIKEY>
OLVCKTXXONYSKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorononanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C9F18O/c10-1(28)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9F18O

>  <AVERAGE_MASS>
466.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
465.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluorooctane-2-sulfonic acid
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    1.5523   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.1672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.2419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    0.1194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    1.6717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -2.8897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.2388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -2.7703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -2.7226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -4.1316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    1.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -1.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570    0.3582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.9106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093    0.5015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    2.0539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -0.7403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    0.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289    2.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811   -0.6209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3140    0.7403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4812    2.2927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4334   -0.5015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8664    0.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9858   -0.3821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335    2.4121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4187    0.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluorooctane-2-sulfonic acid

>  <INPUT>
DTXSID30895921

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895921

>  <PREFERRED_NAME>
Heptadecafluorooctane-2-sulfonic acid

>  <CASRN>
927670-12-0

>  <INCHIKEY>
LYZNUCXUQHMFTA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctane-2-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28)

>  <MOLECULAR_FORMULA>
C8HF17O3S

>  <AVERAGE_MASS>
500.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.937493837

>  <MOL_FILE>
MOL_FILE

$$$$
Heptadecafluorooctyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.6926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -2.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.0899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -3.2928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -2.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726   -1.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -3.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -3.4873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334   -2.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -4.6902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0924   -4.1798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8822   -2.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3998   -5.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4411   -4.8724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2188   -3.5237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7364   -6.0754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7898   -5.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5796   -4.2285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0851   -6.7801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386   -6.2698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4873   -5.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5602   -3.9247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8360   -6.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1848   -5.3828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Molecule Name>
Heptadecafluorooctyl prop-2-enoate

>  <INPUT>
DTXSID40572135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40572135

>  <PREFERRED_NAME>
Heptadecafluorooctyl prop-2-enoate

>  <CASRN>
15498-45-0

>  <INCHIKEY>
OFHKMSIZNZJZKM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C11H3F17O2/c1-2-3(29)30-11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H,1H2

>  <MOLECULAR_FORMULA>
C11H3F17O2

>  <AVERAGE_MASS>
490.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.986158108

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluoro-1-methoxypropane
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.8201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -4.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -5.7900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -6.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluoro-1-methoxypropane

>  <INPUT>
DTXSID7074909

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7074909

>  <PREFERRED_NAME>
Heptafluoro-1-methoxypropane

>  <CASRN>
375-03-1

>  <INCHIKEY>
NOPJRYAFUXTDLX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-methoxypropane

>  <SMILES>
COC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3

>  <MOLECULAR_FORMULA>
C4H3F7O

>  <AVERAGE_MASS>
200.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
200.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluoro-2-iodopropane
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    0.1488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -1.3642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.2898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.2898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    1.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluoro-2-iodopropane

>  <INPUT>
DTXSID5060982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5060982

>  <PREFERRED_NAME>
Heptafluoro-2-iodopropane

>  <CASRN>
677-69-0

>  <INCHIKEY>
BBZVTTKMXRPMHZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-iodopropane

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

>  <INCHI_STRING>
InChI=1S/C3F7I/c4-1(11,2(5,6)7)3(8,9)10

>  <MOLECULAR_FORMULA>
C3F7I

>  <AVERAGE_MASS>
295.926

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
93

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.89329

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyl iodide
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.3370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -1.8711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -2.4638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -1.6038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -3.1379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.7306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -4.9974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.8706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -4.4047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyl iodide

>  <INPUT>
DTXSID4059912

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059912

>  <PREFERRED_NAME>
Heptafluorobutyl iodide

>  <CASRN>
374-98-1

>  <INCHIKEY>
AFHPVXVEXINDFS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-iodobutane

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

>  <INCHI_STRING>
InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2

>  <MOLECULAR_FORMULA>
C4H2F7I

>  <AVERAGE_MASS>
309.953

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
309.90894

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyraldehyde ethyl hemiacetal
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.7029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.1086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.3936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    0.8725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -2.0237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -1.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    0.1697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    1.7208   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.5332   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741    2.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1192    1.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyraldehyde ethyl hemiacetal

>  <INPUT>
DTXSID00883370

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00883370

>  <PREFERRED_NAME>
Heptafluorobutyraldehyde ethyl hemiacetal

>  <CASRN>
356-26-3

>  <INCHIKEY>
NPUHUJNJOILQJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethoxy-2,2,3,3,4,4,4-heptafluorobutan-1-ol

>  <SMILES>
CCOC(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H7F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h3,14H,2H2,1H3

>  <MOLECULAR_FORMULA>
C6H7F7O2

>  <AVERAGE_MASS>
244.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
244.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyramide
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -6.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -6.5364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyramide

>  <INPUT>
DTXSID2060965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2060965

>  <PREFERRED_NAME>
Heptafluorobutyramide

>  <CASRN>
662-50-0

>  <INCHIKEY>
FOBJABJCODOMEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)

>  <MOLECULAR_FORMULA>
C4H2F7NO

>  <AVERAGE_MASS>
213.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.002460829

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyranilide
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -4.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -4.3052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -6.5586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -6.5586   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -8.0188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -8.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -8.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478  -10.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042  -10.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016  -10.9268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyranilide

>  <INPUT>
DTXSID50187299

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50187299

>  <PREFERRED_NAME>
Heptafluorobutyranilide

>  <CASRN>
336-61-8

>  <INCHIKEY>
AFGARRAOIQHNDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-phenylbutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H6F7NO/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H6F7NO

>  <AVERAGE_MASS>
289.153

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyronitrile
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.6097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.6817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    0.2162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    1.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    0.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879    0.3604   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyronitrile

>  <INPUT>
DTXSID9059913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059913

>  <PREFERRED_NAME>
Heptafluorobutyronitrile

>  <CASRN>
375-00-8

>  <INCHIKEY>
BOZRBIJGLJJPRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanenitrile

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

>  <INCHI_STRING>
InChI=1S/C4F7N/c5-2(6,1-12)3(7,8)4(9,10)11

>  <MOLECULAR_FORMULA>
C4F7N

>  <AVERAGE_MASS>
195.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
194.991896145

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluorobutyryl Chloride
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    0.0695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.4712   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.1932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.8651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.3359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.1394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.5987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -3.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -4.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -4.3905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -2.8614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluorobutyryl Chloride

>  <INPUT>
DTXSID9059915

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059915

>  <PREFERRED_NAME>
Heptafluorobutyryl Chloride

>  <CASRN>
375-16-6

>  <INCHIKEY>
WFELVFKXQJYPSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12

>  <MOLECULAR_FORMULA>
C4ClF7O

>  <AVERAGE_MASS>
232.48

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
62

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
231.9525895

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluoroisopropyl acrylate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -0.6917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.8930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.5847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.0364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -2.7667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.2764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.3056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    2.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    3.8588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
Heptafluoroisopropyl acrylate

>  <INPUT>
DTXSID70156624

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70156624

>  <PREFERRED_NAME>
Heptafluoroisopropyl acrylate

>  <CASRN>
13057-08-4

>  <INCHIKEY>
JTCVKNUSIGHJRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoropropan-2-yl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(OC(=O)C=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F7O2

>  <AVERAGE_MASS>
240.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluoroisopropyl methyl ether
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.6937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.8640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -2.6043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.0487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -2.0932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    1.5090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -2.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -0.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -3.2980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluoroisopropyl methyl ether

>  <INPUT>
DTXSID30379276

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379276

>  <PREFERRED_NAME>
Heptafluoroisopropyl methyl ether

>  <CASRN>
22052-84-2

>  <INCHIKEY>
HRXXERHTOVVTQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-methoxypropane

>  <SMILES>
COC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7O/c1-12-2(5,3(6,7)8)4(9,10)11/h1H3

>  <MOLECULAR_FORMULA>
C4H3F7O

>  <AVERAGE_MASS>
200.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
200.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
Heptafluoropropyl iodide
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.6785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    0.1503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -1.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.7557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Heptafluoropropyl iodide

>  <INPUT>
DTXSID1061073

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1061073

>  <PREFERRED_NAME>
Heptafluoropropyl iodide

>  <CASRN>
754-34-7

>  <INCHIKEY>
XTGYEAXBNRVNQU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-iodopropane

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

>  <INCHI_STRING>
InChI=1S/C3F7I/c4-1(5,2(6,7)8)3(9,10)11

>  <MOLECULAR_FORMULA>
C3F7I

>  <AVERAGE_MASS>
295.926

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
71

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
295.89329

>  <MOL_FILE>
MOL_FILE

$$$$
Heptanamide, N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.6552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -3.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -2.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -1.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -3.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344   -3.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231   -2.1356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -4.6837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0812   -4.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8699   -2.8272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775   -5.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4281   -4.8779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5009   -6.2854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7750   -4.0892   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -4.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8478   -2.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4687   -4.0042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1947   -1.7352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
Heptanamide, N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-

>  <INPUT>
DTXSID10402617

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10402617

>  <PREFERRED_NAME>
Heptanamide, N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-

>  <CASRN>
61881-15-0

>  <INCHIKEY>
OUULXEWNDSSVGI-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F13NO/c1-3-25(4-2)5(26)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H10F13NO

>  <AVERAGE_MASS>
419.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.055480065

>  <MOL_FILE>
MOL_FILE

$$$$
Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)-
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    0.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.5551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.1096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.4219   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -0.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.7480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -0.2773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -1.6756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801    1.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7508   -0.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -1.6033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231    1.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939   -0.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662   -1.5310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.4104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8369   -0.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9092   -1.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9092    1.4828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    0.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4523   -1.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4523    1.5551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9230    0.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4660    0.1567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9953   -1.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9953    1.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)-

>  <INPUT>
DTXSID50881341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50881341

>  <PREFERRED_NAME>
Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)-

>  <CASRN>
133881-46-6

>  <INCHIKEY>
YNBWNZPDOMGTFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-7-(trifluoromethoxy)heptane

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

>  <INCHI_STRING>
InChI=1S/C8F18O/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(22,23)27-8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18O

>  <AVERAGE_MASS>
454.058

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.966171554

>  <MOL_FILE>
MOL_FILE

$$$$
Heptane, 1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-2,4,6-tris(trifluoromethyl)-
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    1.5610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.2371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.0549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    3.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    2.0747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.2173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    0.2569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    2.7860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    4.0901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    4.5841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    4.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    6.0660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    5.8487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    5.0386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    7.3306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    6.8564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    5.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    6.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    7.1133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    7.9036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    8.3778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    5.8684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    7.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    9.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    9.6424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    4.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    7.1330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    5.3152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Molecule Name>
Heptane, 1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-2,4,6-tris(trifluoromethyl)-

>  <INPUT>
DTXSID70881000

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70881000

>  <PREFERRED_NAME>
Heptane, 1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-2,4,6-tris(trifluoromethyl)-

>  <CASRN>
84808-63-9

>  <INCHIKEY>
PSVVJGAGHXHJDI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,5,5,6,7,7,7-Tridecafluoro-2,4,6-tris(trifluoromethyl)heptane

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

>  <INCHI_STRING>
InChI=1S/C10F22/c11-1(6(18,19)20,4(14,15)2(12,7(21,22)23)8(24,25)26)5(16,17)3(13,9(27,28)29)10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22

>  <AVERAGE_MASS>
538.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
Hexacosafluoro-13-(trifluoromethyl)myristic acid
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    1.5879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    1.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    0.7742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    3.1757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    3.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    4.7636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    3.2545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    6.3121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    5.6297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    5.7216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    4.8423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    3.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    4.9211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    1.9028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    3.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.9998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    1.9816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    3.4907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    5.0785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    2.0603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    3.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    5.1573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    3.6482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461    5.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461    2.2178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    3.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7765    5.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7765    2.2965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2857    3.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069    5.3935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069    2.3752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161    3.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373    5.4722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373    2.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464    3.9631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.5510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    2.5327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5768    4.0418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4981    5.6297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4981    2.6115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0072    4.1206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7159    5.4985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7159    2.9002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Molecule Name>
Hexacosafluoro-13-(trifluoromethyl)myristic acid

>  <INPUT>
DTXSID7066300

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7066300

>  <PREFERRED_NAME>
Hexacosafluoro-13-(trifluoromethyl)myristic acid

>  <CASRN>
18024-09-4

>  <INCHIKEY>
FQAXLPZGSQABMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexacosafluoro-13-(trifluoromethyl)tetradecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15HF29O2/c16-2(17,1(45)46)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)13(37,38)11(33,34)9(29,30)7(25,26)5(21,22)3(18,14(39,40)41)15(42,43)44/h(H,45,46)

>  <MOLECULAR_FORMULA>
C15HF29O2

>  <AVERAGE_MASS>
764.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
763.951345999

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoro-1-trifluoromethoxy-3-trifluorovinyloxypropane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.3883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    2.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    2.8516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.2251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.9011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -1.1506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.9761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -1.0756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290    0.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -1.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    0.5253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927   -0.7129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181   -1.9511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6309    0.1001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -1.4383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoro-1-trifluoromethoxy-3-trifluorovinyloxypropane

>  <INPUT>
DTXSID60896481

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896481

>  <PREFERRED_NAME>
Hexafluoro-1-trifluoromethoxy-3-trifluorovinyloxypropane

>  <CASRN>
40573-09-9

>  <INCHIKEY>
ZWWNWGPNBZIACR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3-Hexafluoro-1-[(trifluoroethenyl)oxy]-3-(trifluoromethoxy)propane

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

>  <INCHI_STRING>
InChI=1S/C6F12O2/c7-1(8)2(9)19-4(12,13)3(10,11)5(14,15)20-6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12O2

>  <AVERAGE_MASS>
332.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.970667196

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoroacetone
Actelion Java MolfileCreator 1.0

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.8000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    1.5877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    2.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.3446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.6370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -2.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoroacetone

>  <INPUT>
DTXSID9043778

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9043778

>  <PREFERRED_NAME>
Hexafluoroacetone

>  <CASRN>
684-16-2

>  <INCHIKEY>
VBZWSGALLODQNC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexafluoropropan-2-one

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

>  <INCHI_STRING>
InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9

>  <MOLECULAR_FORMULA>
C3F6O

>  <AVERAGE_MASS>
166.022

>  <NUMBER_OF_PUBMED_ARTICLES>
33

>  <PUBCHEM_DATA_SOURCES>
76

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
165.985333598

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoroamylene glycol
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -0.7108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.4215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.9239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -1.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -2.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -3.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    1.4460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    2.0097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -3.0636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    2.0833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoroamylene glycol

>  <INPUT>
DTXSID3059927

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059927

>  <PREFERRED_NAME>
Hexafluoroamylene glycol

>  <CASRN>
376-90-9

>  <INCHIKEY>
IELVMUPSWDZWSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4-Hexafluoropentane-1,5-diol

>  <SMILES>
OCC(F)(F)C(F)(F)C(F)(F)CO

>  <INCHI_STRING>
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2

>  <MOLECULAR_FORMULA>
C5H6F6O2

>  <AVERAGE_MASS>
212.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
74

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.027198411

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluorobutadiene
Actelion Java MolfileCreator 1.0

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -1.2175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -2.4349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    0.2214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -2.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -3.5786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   -2.2874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -3.5048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -0.9223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluorobutadiene

>  <INPUT>
DTXSID4060991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4060991

>  <PREFERRED_NAME>
Hexafluorobutadiene

>  <CASRN>
685-63-2

>  <INCHIKEY>
LGPPATCNSOSOQH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,4,4-Hexafluorobuta-1,3-diene

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

>  <INCHI_STRING>
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10

>  <MOLECULAR_FORMULA>
C4F6

>  <AVERAGE_MASS>
162.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
161.990418978

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluorocyclobutene
Actelion Java MolfileCreator 1.0

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.0688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -0.9521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.3975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    2.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.5925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.0898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.5392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluorocyclobutene

>  <INPUT>
DTXSID2073229

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2073229

>  <PREFERRED_NAME>
Hexafluorocyclobutene

>  <CASRN>
697-11-0

>  <INCHIKEY>
QVHWOZCZUNPZPW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,3,4,4-Hexafluorocyclobut-1-ene

>  <SMILES>
FC1=C(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C4F6/c5-1-2(6)4(9,10)3(1,7)8

>  <MOLECULAR_FORMULA>
C4F6

>  <AVERAGE_MASS>
162.034

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
161.990418978

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoroglutaryl chloride
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.1688   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    1.4411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.8141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    2.1560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    3.6538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    4.1871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    3.5176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.0268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    5.5601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    5.6282   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    6.9331   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoroglutaryl chloride

>  <INPUT>
DTXSID0060985

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0060985

>  <PREFERRED_NAME>
Hexafluoroglutaryl chloride

>  <CASRN>
678-77-3

>  <INCHIKEY>
QOLALWJWCONGMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexafluoropentanedioyl dichloride

>  <SMILES>
FC(F)(C(Cl)=O)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C5Cl2F6O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15

>  <MOLECULAR_FORMULA>
C5Cl2F6O2

>  <AVERAGE_MASS>
276.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.9179536

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoropropene
Actelion Java MolfileCreator 1.0

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -1.2576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -2.5152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -1.1884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -2.4460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.6037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoropropene

>  <INPUT>
DTXSID2026949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2026949

>  <PREFERRED_NAME>
Hexafluoropropene

>  <CASRN>
116-15-4

>  <INCHIKEY>
HCDGVLDPFQMKDK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,3-Hexafluoroprop-1-ene

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

>  <INCHI_STRING>
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9

>  <MOLECULAR_FORMULA>
C3F6

>  <AVERAGE_MASS>
150.023

>  <NUMBER_OF_PUBMED_ARTICLES>
7

>  <PUBCHEM_DATA_SOURCES>
72

>  <CPDAT_COUNT>
3

>  <MONOISOTOPIC_MASS>
149.990418978

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoropropene Trimer
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.2327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.1648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.4653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -2.3975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.2036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -3.5171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -3.6980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -3.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -1.5606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -3.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.4524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    1.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.0404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.7916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -2.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.2601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -4.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -2.8612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -4.3652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    2.9403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    3.0082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    0.8708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    1.8773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.1923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.4088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoropropene Trimer

>  <INPUT>
DTXSID00583621

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00583621

>  <PREFERRED_NAME>
Hexafluoropropene Trimer

>  <CASRN>
6792-31-0

>  <INCHIKEY>
LSSVYTAUPWOSRM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,5,6,6,6-Nonafluoro-2,4,5-tris(trifluoromethyl)hex-3-ene

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

>  <INCHI_STRING>
InChI=1S/C9F18/c10-2(4(12,8(22,23)24)9(25,26)27)1(5(13,14)15)3(11,6(16,17)18)7(19,20)21

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Hexafluoropropene oxide trimer
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.2052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    1.0019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -1.5089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -2.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.7122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -2.2211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -3.4282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.8570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -2.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -0.0724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -2.1004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -3.3075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.7605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565   -2.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981   -0.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3532   -1.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -3.9955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206   -3.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    0.9536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2948   -1.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8500    0.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740    1.7503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6588   -0.8088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2141    1.1950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0108   -0.0241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5260    2.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5660    1.9917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Hexafluoropropene oxide trimer

>  <INPUT>
DTXSID2044630

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2044630

>  <PREFERRED_NAME>
Hexafluoropropene oxide trimer

>  <CASRN>
2641-34-1

>  <INCHIKEY>
YSIGVPOSKQLNTO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9F18O3/c10-1(28)2(11,5(15,16)17)29-9(26,27)4(14,7(21,22)23)30-8(24,25)3(12,13)6(18,19)20

>  <MOLECULAR_FORMULA>
C9F18O3

>  <AVERAGE_MASS>
498.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
497.956000794

>  <MOL_FILE>
MOL_FILE

$$$$
Hexakis(1H,1H-perfluorooctyloxy)phosphazene
Actelion Java MolfileCreator 1.0

150150  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -1.2188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.2188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    0.7879   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7879   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -1.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.3638   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    2.3638   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -2.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.7304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    2.4377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    3.1641   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.4377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    3.7304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -1.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.0656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -3.5827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -3.0656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -3.5827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    5.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    5.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -4.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -2.7824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -4.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -4.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -2.7824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -4.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    6.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802    1.2927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    1.2927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    6.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -4.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -6.0204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -4.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -6.0204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    7.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    5.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    7.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    2.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -0.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    1.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    2.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.1354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    1.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    5.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    7.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    7.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -6.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -5.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -7.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -6.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -5.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -7.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    7.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    8.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    9.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    2.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5319    1.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    2.9425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    1.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    7.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    8.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    9.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -7.9410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194   -6.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407   -8.4581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -7.9410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -6.4390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -8.4581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    8.4950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    9.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   10.5634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058    3.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058    0.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1078    1.5143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    3.0163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    0.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    1.5143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    8.4950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    9.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   10.5634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -9.1598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5073   -7.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410   -9.6769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -9.1598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716   -7.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -9.6769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    9.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   11.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   11.9299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1817    3.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1817    0.0862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6837    1.5882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136    3.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136    0.0862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4156    1.5882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    9.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   11.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   11.9299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7412  -10.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221  -10.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3076   -8.8767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563  -10.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880  -10.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2734   -8.8767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   11.2159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   12.7302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   13.2965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7576    3.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7576    0.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596    1.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    3.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438    1.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   11.2159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   12.7302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   13.2965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6824   12.5948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   14.0845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161   14.6631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3335    3.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3335    0.2339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8355    1.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    3.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    0.2339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   12.5948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   14.0845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   14.6631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164   16.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827   13.9614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   15.4511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4114    1.8098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9093    3.3118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9093    0.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.8098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    3.3118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    0.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   16.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   13.9614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   15.4511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 39 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
 42 58  1  0  0  0  0
 42 59  1  0  0  0  0
 42 60  1  0  0  0  0
 45 61  1  0  0  0  0
 45 62  1  0  0  0  0
 45 63  1  0  0  0  0
 48 64  1  0  0  0  0
 48 65  1  0  0  0  0
 48 66  1  0  0  0  0
 51 67  1  0  0  0  0
 51 68  1  0  0  0  0
 51 69  1  0  0  0  0
 54 70  1  0  0  0  0
 54 71  1  0  0  0  0
 54 72  1  0  0  0  0
 57 73  1  0  0  0  0
 57 74  1  0  0  0  0
 57 75  1  0  0  0  0
 60 76  1  0  0  0  0
 60 77  1  0  0  0  0
 60 78  1  0  0  0  0
 63 79  1  0  0  0  0
 63 80  1  0  0  0  0
 63 81  1  0  0  0  0
 66 82  1  0  0  0  0
 66 83  1  0  0  0  0
 66 84  1  0  0  0  0
 69 85  1  0  0  0  0
 69 86  1  0  0  0  0
 69 87  1  0  0  0  0
 72 88  1  0  0  0  0
 72 89  1  0  0  0  0
 72 90  1  0  0  0  0
 75 91  1  0  0  0  0
 75 92  1  0  0  0  0
 75 93  1  0  0  0  0
 78 94  1  0  0  0  0
 78 95  1  0  0  0  0
 78 96  1  0  0  0  0
 81 97  1  0  0  0  0
 81 98  1  0  0  0  0
 81 99  1  0  0  0  0
 84100  1  0  0  0  0
 84101  1  0  0  0  0
 84102  1  0  0  0  0
 87103  1  0  0  0  0
 87104  1  0  0  0  0
 87105  1  0  0  0  0
 90106  1  0  0  0  0
 90107  1  0  0  0  0
 90108  1  0  0  0  0
 93109  1  0  0  0  0
 93110  1  0  0  0  0
 93111  1  0  0  0  0
 96112  1  0  0  0  0
 96113  1  0  0  0  0
 96114  1  0  0  0  0
 99115  1  0  0  0  0
 99116  1  0  0  0  0
 99117  1  0  0  0  0
102118  1  0  0  0  0
102119  1  0  0  0  0
102120  1  0  0  0  0
105121  1  0  0  0  0
105122  1  0  0  0  0
105123  1  0  0  0  0
108124  1  0  0  0  0
108125  1  0  0  0  0
108126  1  0  0  0  0
117127  1  0  0  0  0
117128  1  0  0  0  0
117129  1  0  0  0  0
120130  1  0  0  0  0
120131  1  0  0  0  0
120132  1  0  0  0  0
123133  1  0  0  0  0
123134  1  0  0  0  0
123135  1  0  0  0  0
126136  1  0  0  0  0
126137  1  0  0  0  0
126138  1  0  0  0  0
129139  1  0  0  0  0
129140  1  0  0  0  0
129141  1  0  0  0  0
132142  1  0  0  0  0
132143  1  0  0  0  0
132144  1  0  0  0  0
135145  1  0  0  0  0
135146  1  0  0  0  0
135147  1  0  0  0  0
138148  1  0  0  0  0
138149  1  0  0  0  0
138150  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
Hexakis(1H,1H-perfluorooctyloxy)phosphazene

>  <INPUT>
DTXSID40379363

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379363

>  <PREFERRED_NAME>
Hexakis(1H,1H-perfluorooctyloxy)phosphazene

>  <CASRN>
186043-52-7

>  <INCHIKEY>
MJLMFELZHDEELW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C48H12F90N3O6P3/c49-7(50,13(61,62)19(73,74)25(85,86)31(97,98)37(109,110)43(121,122)123)1-142-148(143-2-8(51,52)14(63,64)20(75,76)26(87,88)32(99,100)38(111,112)44(124,125)126)139-149(144-3-9(53,54)15(65,66)21(77,78)27(89,90)33(101,102)39(113,114)45(127,128)129,145-4-10(55,56)16(67,68)22(79,80)28(91,92)34(103,104)40(115,116)46(130,131)132)141-150(140-148,146-5-11(57,58)17(69,70)23(81,82)29(93,94)35(105,106)41(117,118)47(133,134)135)147-6-12(59,60)18(71,72)24(83,84)30(95,96)36(107,108)42(119,120)48(136,137)138/h1-6H2

>  <MOLECULAR_FORMULA>
C48H12F90N3O6P3

>  <AVERAGE_MASS>
2529.417

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
2528.850180782

>  <MOL_FILE>
MOL_FILE

$$$$
Hexakis(2,2,3,3,4,4,4‐heptafluorobutoxy)‐ 1,3,5,2lambda5,4lambda5,6lambda5‐ triazatriphosphinine
Actelion Java MolfileCreator 1.0

 78 78  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.0737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.2153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.6997   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5712   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.1416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -2.4305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.0859   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    2.3691   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -3.6458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.1293   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    0.1596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.6572   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    3.7317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    3.7317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.4919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.5033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -0.9943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -4.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -2.8479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -4.8610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.0557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    3.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    3.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    0.5769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -2.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   -0.9207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -4.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -5.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -6.0763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   -2.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    1.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    5.1679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    5.1679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -2.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    0.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -0.8470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -6.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -5.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -7.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -2.9706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425   -1.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778   -3.4862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    0.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    3.1670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2368    1.6694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    4.4682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    5.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    6.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    4.4682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    5.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    6.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0404   -2.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -4.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757   -4.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104    3.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104    0.2455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    1.7431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    7.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    7.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    7.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    5.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    7.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604   -5.4012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8383   -3.9036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736   -5.9167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8817    0.3192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8817    3.3143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3793    1.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    7.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    8.6910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970    9.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    7.1934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    8.6910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    9.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 45 55  1  0  0  0  0
 45 56  1  0  0  0  0
 45 57  1  0  0  0  0
 48 58  1  0  0  0  0
 48 59  1  0  0  0  0
 48 60  1  0  0  0  0
 51 61  1  0  0  0  0
 51 62  1  0  0  0  0
 51 63  1  0  0  0  0
 54 64  1  0  0  0  0
 54 65  1  0  0  0  0
 54 66  1  0  0  0  0
 57 67  1  0  0  0  0
 57 68  1  0  0  0  0
 57 69  1  0  0  0  0
 60 70  1  0  0  0  0
 60 71  1  0  0  0  0
 60 72  1  0  0  0  0
 63 73  1  0  0  0  0
 63 74  1  0  0  0  0
 63 75  1  0  0  0  0
 66 76  1  0  0  0  0
 66 77  1  0  0  0  0
 66 78  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
Hexakis(2,2,3,3,4,4,4‐heptafluorobutoxy)‐ 1,3,5,2lambda5,4lambda5,6lambda5‐ triazatriphosphinine

>  <INPUT>
DTXSID30897187

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897187

>  <PREFERRED_NAME>
Hexakis(2,2,3,3,4,4,4‐heptafluorobutoxy)‐ 1,3,5,2lambda5,4lambda5,6lambda5‐ triazatriphosphinine

>  <CASRN>
470-73-5

>  <INCHIKEY>
XXIRTCLWEVPOML-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,6,6-Hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C24H12F42N3O6P3/c25-7(26,13(37,38)19(49,50)51)1-70-76(71-2-8(27,28)14(39,40)20(52,53)54)67-77(72-3-9(29,30)15(41,42)21(55,56)57,73-4-10(31,32)16(43,44)22(58,59)60)69-78(68-76,74-5-11(33,34)17(45,46)23(61,62)63)75-6-12(35,36)18(47,48)24(64,65)66/h1-6H2

>  <MOLECULAR_FORMULA>
C24H12F42N3O6P3

>  <AVERAGE_MASS>
1329.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1328.926828958

>  <MOL_FILE>
MOL_FILE

$$$$
Hexatetracontafluorodocosane
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    3.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    3.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    4.7100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    6.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    7.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    7.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    9.2750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    9.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    9.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   10.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   10.8933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   10.8933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   12.3667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   12.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   12.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   13.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   13.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   13.9849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   15.4583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   15.5308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   15.5308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   17.0041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   17.0766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   17.0766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   18.5500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   18.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   18.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   20.0958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   20.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   20.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   21.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   21.7141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   21.7141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   23.1875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   23.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   23.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   24.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   24.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   24.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   26.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   26.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   26.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   27.8250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   27.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   27.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   29.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   29.4433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   29.4433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   30.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   30.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   30.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   32.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   32.5349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   32.5349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   34.0083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   35.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   34.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   34.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Molecule Name>
Hexatetracontafluorodocosane

>  <INPUT>
DTXSID60895499

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895499

>  <PREFERRED_NAME>
Hexatetracontafluorodocosane

>  <CASRN>
1127427-64-8

>  <INCHIKEY>
WZMYHHQUGKBPNU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexatetracontafluorodocosane

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

>  <INCHI_STRING>
InChI=1S/C22F46/c23-1(24,3(27,28)5(31,32)7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)19(59,60)21(63,64)65)2(25,26)4(29,30)6(33,34)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)20(61,62)22(66,67)68

>  <MOLECULAR_FORMULA>
C22F46

>  <AVERAGE_MASS>
1138.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1137.926545498

>  <MOL_FILE>
MOL_FILE

$$$$
Hexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.8929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.3877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -2.4859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -3.7288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.6420   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -3.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -2.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -4.5954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.3034   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -3.5350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -0.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -2.9534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -2.9648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -4.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936   -1.5736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181   -3.6034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5979   -4.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -4.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -2.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -2.7709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -1.9157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -2.6113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444   -1.7561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Hexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID10896512

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896512

>  <PREFERRED_NAME>
Hexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
183873-57-6

>  <INCHIKEY>
FEZXWXKYEADKJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCCCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H13F11O3/c1-2-3-4-5-6-25-7(24)8(13,10(16,17)18)26-12(22,23)9(14,15)11(19,20)21/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C12H13F11O3

>  <AVERAGE_MASS>
414.215

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.068904072

>  <MOL_FILE>
MOL_FILE

$$$$
Hexyl perfluorobutanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    2.2141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    1.6354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    3.0318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    2.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    3.8495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.2709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    4.8811   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    2.5412   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    3.3589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181    2.6293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    3.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    2.7173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    3.5350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999    2.8054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Hexyl perfluorobutanoate

>  <INPUT>
DTXSID50895569

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895569

>  <PREFERRED_NAME>
Hexyl perfluorobutanoate

>  <CASRN>
336-65-2

>  <INCHIKEY>
UCZXOGFHGJONAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexyl heptafluorobutanoate

>  <SMILES>
CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3

>  <MOLECULAR_FORMULA>
C10H13F7O2

>  <AVERAGE_MASS>
298.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.0803768

>  <MOL_FILE>
MOL_FILE

$$$$
Icosafluoro-10-iodo-2-(trifluoromethyl)decane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.4002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -1.4847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -2.8004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -2.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    0.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -0.9415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -2.3417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.6035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645   -0.7122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -2.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.8329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096   -0.4828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -1.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    1.0622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9546   -0.2535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1840   -1.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701    1.2916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -0.0241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7290   -1.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4152    1.5209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0447    0.2052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2741   -1.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515    1.3640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5898    0.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8191   -0.9657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5053    1.9796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1349    0.6639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4208    3.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0504    2.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1051    1.8951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6799    0.8932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9195    2.0158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3642   -0.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Molecule Name>
Icosafluoro-10-iodo-2-(trifluoromethyl)decane

>  <INPUT>
DTXSID5060984

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5060984

>  <PREFERRED_NAME>
Icosafluoro-10-iodo-2-(trifluoromethyl)decane

>  <CASRN>
677-93-0

>  <INCHIKEY>
ZBAGFGHCDOIBDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-10-iodo-2-(trifluoromethyl)decane

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

>  <INCHI_STRING>
InChI=1S/C11F23I/c12-1(9(27,28)29,10(30,31)32)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)11(33,34)35

>  <MOLECULAR_FORMULA>
C11F23I

>  <AVERAGE_MASS>
695.989

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
695.86774

>  <MOL_FILE>
MOL_FILE

$$$$
Iodononafluoro-t-butane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    1.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    2.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    2.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    2.9307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    3.6906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    3.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    3.5820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.9176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Molecule Name>
Iodononafluoro-t-butane

>  <INPUT>
DTXSID00196230

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00196230

>  <PREFERRED_NAME>
Iodononafluoro-t-butane

>  <CASRN>
4459-18-1

>  <INCHIKEY>
WIKBZUXHNPONPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2-iodo-2-(trifluoromethyl)propane

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

>  <INCHI_STRING>
InChI=1S/C4F9I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13

>  <MOLECULAR_FORMULA>
C4F9I

>  <AVERAGE_MASS>
345.934

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.8901

>  <MOL_FILE>
MOL_FILE

$$$$
Isocyanic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    2.9964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    2.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    3.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    1.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.2135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    2.5295   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    3.3329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154    4.1363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Molecule Name>
Isocyanic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

>  <INPUT>
DTXSID10191135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10191135

>  <PREFERRED_NAME>
Isocyanic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

>  <CASRN>
377-00-4

>  <INCHIKEY>
NLGMQMZUOBUPCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-isocyanatobutane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CN=C=O

>  <INCHI_STRING>
InChI=1S/C5H2F7NO/c6-3(7,1-13-2-14)4(8,9)5(10,11)12/h1H2

>  <MOLECULAR_FORMULA>
C5H2F7NO

>  <AVERAGE_MASS>
225.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
225.002460829

>  <MOL_FILE>
MOL_FILE

$$$$
Methoxydimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.6681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.7974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.3793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.2500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.1293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.9267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    2.3061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -0.3233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.7242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    3.1035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    0.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    2.5216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    3.9010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    1.2716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    3.3190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    4.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791    2.0690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502    4.1165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    2.8664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    5.4958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002    4.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    5.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    3.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    6.2933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Methoxydimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <INPUT>
DTXSID70241206

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70241206

>  <PREFERRED_NAME>
Methoxydimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <CASRN>
94237-08-8

>  <INCHIKEY>
JCXUMXSOKCFWQJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methoxy(dimethyl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
CO[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F13OSi/c1-25-26(2,3)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C11H13F13OSi

>  <AVERAGE_MASS>
436.288

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
436.052807693

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl (2E)-4,4,5,5,6,6,6-heptafluoro-2-methyl-2-hexenoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.6310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    3.0236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    2.4465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    3.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    1.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    3.2620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    2.5468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    3.3623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.0915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    4.9682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    2.6472   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    3.4627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl (2E)-4,4,5,5,6,6,6-heptafluoro-2-methyl-2-hexenoate

>  <INPUT>
DTXSID10830991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10830991

>  <PREFERRED_NAME>
Methyl (2E)-4,4,5,5,6,6,6-heptafluoro-2-methyl-2-hexenoate

>  <CASRN>
88021-94-7

>  <INCHIKEY>
LRMSPWCOOHABFD-ONEGZZNKSA-N

>  <IUPAC_NAME>
Methyl (2E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate

>  <SMILES>
COC(=O)C(\C)=C\C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h3H,1-2H3/b4-3+

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,2,3,3,4,4-hexafluoro-4-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)butanoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.3887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    2.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.4638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    2.8525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.2252   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.3003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    1.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.9767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.0759   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312    0.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   -1.7890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825    0.5255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.3503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    2.0518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566   -0.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -2.5147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -3.0276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -3.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -4.2662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -3.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557   -4.9793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -5.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -6.7433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -5.4297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -6.6683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,2,3,3,4,4-hexafluoro-4-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)butanoate

>  <INPUT>
DTXSID10896618

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896618

>  <PREFERRED_NAME>
Methyl 2,2,3,3,4,4-hexafluoro-4-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)butanoate

>  <CASRN>
62361-02-8

>  <INCHIKEY>
GHVOMBWCWWGKJR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3,4,4-hexafluoro-4-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)butanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C10H3F15O4/c1-27-4(26)5(14,15)6(16,17)9(22,23)29-7(18,8(19,20)21)10(24,25)28-3(13)2(11)12/h1H3

>  <MOLECULAR_FORMULA>
C10H3F15O4

>  <AVERAGE_MASS>
472.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.979181022

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    1.6189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -1.1236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    0.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    1.4860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.5437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    3.0324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.2323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    0.7974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -1.7397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    3.1049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    3.1049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    4.5788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    4.6513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    4.6513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    6.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    6.9105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366    6.9105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    8.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate

>  <INPUT>
DTXSID10625627

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10625627

>  <PREFERRED_NAME>
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate

>  <CASRN>
51502-43-3

>  <INCHIKEY>
ZIBMBDGKVCYGHR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O3/c1-20-2(19)3(8,9)7(17,18)21-4(10,5(11,12)13)6(14,15)16/h1H3

>  <MOLECULAR_FORMULA>
C7H3F11O3

>  <AVERAGE_MASS>
344.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.99065375

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,3,3,3-tetrafluoro-2-(pentafluoroethoxy)propanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.3696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.6540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.7392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    2.0236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    3.5289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    4.1089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    4.1829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    2.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    4.2569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    5.7623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    5.6266   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    3.0354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    7.3417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    5.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    5.8363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566    3.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,3,3,3-tetrafluoro-2-(pentafluoroethoxy)propanoate

>  <INPUT>
DTXSID80896488

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896488

>  <PREFERRED_NAME>
Methyl 2,3,3,3-tetrafluoro-2-(pentafluoroethoxy)propanoate

>  <CASRN>
117516-09-3

>  <INCHIKEY>
SUJXGMJJNALKPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-(pentafluoroethoxy)propanoate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H3F9O3/c1-17-2(16)3(7,4(8,9)10)18-6(14,15)5(11,12)13/h1H3

>  <MOLECULAR_FORMULA>
C6H3F9O3

>  <AVERAGE_MASS>
294.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
293.993847424

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    1.3395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    2.1240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    2.6791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    4.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    3.4635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    1.9912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    5.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    0.5913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    2.7756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    5.0806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    5.0806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    6.5529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5754    2.0878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    6.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    6.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    8.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    8.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    8.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    9.6423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    9.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    9.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   11.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   12.7317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   11.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   11.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

>  <INPUT>
DTXSID40895957

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895957

>  <PREFERRED_NAME>
Methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

>  <CASRN>
220369-95-9

>  <INCHIKEY>
WROKQQSASYUOAS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H3F15O3/c1-26-2(25)3(10,7(17,18)19)27-9(23,24)6(15,16)4(11,12)5(13,14)8(20,21)22/h1H3

>  <MOLECULAR_FORMULA>
C9H3F15O3

>  <AVERAGE_MASS>
444.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.984266402

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.3285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.6909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.2174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.2561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107    1.5580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -1.9566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -1.9566   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    2.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514    0.8696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    2.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -3.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5364    2.2102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    3.6716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808    4.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    5.2175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659    5.5798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    5.7731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214    3.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    5.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185    5.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    6.7634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    6.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910    6.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    8.3094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    9.8553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    8.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634    8.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID30896514

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896514

>  <PREFERRED_NAME>
Methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
26131-32-8

>  <INCHIKEY>
UMADKHFVSXRTGY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H3F17O4/c1-29-2(28)3(11,6(15,16)17)30-10(26,27)5(14,8(21,22)23)31-9(24,25)4(12,13)7(18,19)20/h1H3

>  <MOLECULAR_FORMULA>
C10H3F17O4

>  <AVERAGE_MASS>
510.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
54

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.975987348

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,3,4,4,5,5,6,6,6-nonafluoro-2-hexenoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    2.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.9103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.6445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    3.9103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.6445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    2.9967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    0.9502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    2.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -0.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.2436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -0.4507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    1.5958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -0.9624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,3,4,4,5,5,6,6,6-nonafluoro-2-hexenoate

>  <INPUT>
DTXSID60830981

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60830981

>  <PREFERRED_NAME>
Methyl 2,3,4,4,5,5,6,6,6-nonafluoro-2-hexenoate

>  <CASRN>
88022-46-2

>  <INCHIKEY>
BMZXVEHIABGCAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoate

>  <SMILES>
COC(=O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F9O2/c1-18-4(17)2(8)3(9)5(10,11)6(12,13)7(14,15)16/h1H3

>  <MOLECULAR_FORMULA>
C7H3F9O2

>  <AVERAGE_MASS>
290.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.998932804

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oate
Actelion Java MolfileCreator 1.0

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.1346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    1.5767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    2.9229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    2.3650   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    3.9174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8247   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.4487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    3.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    3.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    5.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -0.7520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367    5.5426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    5.5426   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    7.0223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    6.8889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    8.5747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    8.2836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    7.0950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    7.6772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    5.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    8.2351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    9.0234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    9.5813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    7.5317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   10.9276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    6.8404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    6.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    8.8779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   10.2241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   11.7038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   12.2738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   11.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   13.0622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   13.6201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   14.6146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   14.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   15.1604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   12.9288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   14.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   14.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   16.1670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   16.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   16.2398   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   17.7194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   17.5860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   19.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   18.9808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   17.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   18.9323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   18.3743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   16.8826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   18.2288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   15.6819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   16.1791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   15.4757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   17.5254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   14.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oate

>  <INPUT>
DTXSID70896533

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896533

>  <PREFERRED_NAME>
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oate

>  <CASRN>
1005033-64-6

>  <INCHIKEY>
NAACZQXGLFTQLX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C19H3F35O7/c1-56-2(55)3(20,9(27,28)29)57-16(47,48)5(23,11(33,34)35)59-18(51,52)7(25,13(39,40)41)61-19(53,54)8(26,14(42,43)44)60-17(49,50)6(24,12(36,37)38)58-15(45,46)4(21,22)10(30,31)32/h1H3

>  <MOLECULAR_FORMULA>
C19H3F35O7

>  <AVERAGE_MASS>
1008.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1007.931988142

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2,4-dichloro-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.1421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    3.1421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -1.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.8803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.7071   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    4.7071   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -2.0296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -2.0296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    4.7805   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    4.7805   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    6.2721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -3.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    6.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    6.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    7.8370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    7.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    7.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    9.4020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    9.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    9.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   10.9669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   12.5319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   11.0403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   11.0403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2,4-dichloro-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <INPUT>
DTXSID10896254

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896254

>  <PREFERRED_NAME>
Methyl 2,4-dichloro-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <CASRN>
1451750-40-5

>  <INCHIKEY>
ZQIQNJHMQQDDOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,4-dichloro-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <SMILES>
COC(=O)C1=CC=C(Cl)C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1Cl

>  <INCHI_STRING>
InChI=1S/C12H5Cl2F9O5S/c1-27-8(24)4-2-3-5(13)7(6(4)14)28-29(25,26)12(22,23)10(17,18)9(15,16)11(19,20)21/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C12H5Cl2F9O5S

>  <AVERAGE_MASS>
503.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.9091033

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.6964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -1.9059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.6023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -0.0367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.0891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -3.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -2.7855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -1.4294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -3.4819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -3.9950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    0.1344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824   -1.3561   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367   -4.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -4.6914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367   -2.6878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -5.4122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -6.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-

>  <INPUT>
DTXSID10881286

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881286

>  <PREFERRED_NAME>
Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-

>  <CASRN>
83846-71-3

>  <INCHIKEY>
CZHAQBXHTVRAAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate

>  <SMILES>
COC(=O)C(CC=C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3

>  <MOLECULAR_FORMULA>
C10H8F10O2

>  <AVERAGE_MASS>
350.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
350.036461128

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2-(heptafluoropropyl)-6-methoxybenzoate
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.7967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.1572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.4167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.5934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    2.3901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    3.7506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.1767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    3.1868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    4.7557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.4759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    5.5524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    5.5524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    3.2726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    7.1212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    4.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    7.1212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    4.8415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    7.9179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    5.6259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2-(heptafluoropropyl)-6-methoxybenzoate

>  <INPUT>
DTXSID90896070

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896070

>  <PREFERRED_NAME>
Methyl 2-(heptafluoropropyl)-6-methoxybenzoate

>  <CASRN>
109296-89-1

>  <INCHIKEY>
WFLNHNOSXCKCKN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2-(heptafluoropropyl)-6-methoxybenzoate

>  <SMILES>
COC(=O)C1=C(C=CC=C1OC)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H9F7O3/c1-21-7-5-3-4-6(8(7)9(20)22-2)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C12H9F7O3

>  <AVERAGE_MASS>
334.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2-chloro-3,3,4,4,5,5,6,6,6-nonafluorohexanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.3671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    2.3671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    3.9370   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    1.6680   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    3.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    3.1643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578    2.4652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    4.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.9501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    3.9493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    5.3107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    2.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    4.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    5.5437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    3.5323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    6.1079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2-chloro-3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <INPUT>
DTXSID40766557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40766557

>  <PREFERRED_NAME>
Methyl 2-chloro-3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <CASRN>
116356-70-8

>  <INCHIKEY>
ZDQKJWZLKLQXAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2-chloro-3,3,4,4,5,5,6,6,6-nonafluorohexanoate

>  <SMILES>
COC(=O)C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H4ClF9O2/c1-19-3(18)2(8)4(9,10)5(11,12)6(13,14)7(15,16)17/h2H,1H3

>  <MOLECULAR_FORMULA>
C7H4ClF9O2

>  <AVERAGE_MASS>
326.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.9756105

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.2152   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6997   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.1604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.6506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    2.7251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -2.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    4.0876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -4.2594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -2.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -4.2594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    4.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    3.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    5.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.9714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -4.9714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -0.4665   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238   -2.7496   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    6.8127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    6.2480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    4.7382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085   -6.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -4.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <INPUT>
DTXSID20896245

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896245

>  <PREFERRED_NAME>
Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <CASRN>
475630-76-3

>  <INCHIKEY>
SLFFYWPTBAEHFV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

>  <SMILES>
COC(=O)C1=C(OC)C=CC=C1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3

>  <MOLECULAR_FORMULA>
C13H9F9O6S

>  <AVERAGE_MASS>
464.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.997612651

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2H,2H,3H,3H-perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.7182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.0786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.9190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.5611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -3.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -1.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -3.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -3.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -2.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5054   -3.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5727   -4.4216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8633   -2.1771   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -2.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2H,2H,3H,3H-perfluoroheptanoate

>  <INPUT>
DTXSID50441560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50441560

>  <PREFERRED_NAME>
Methyl 2H,2H,3H,3H-perfluoroheptanoate

>  <CASRN>
132424-36-3

>  <INCHIKEY>
XNPUIKGMNMTLOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <SMILES>
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H7F9O2

>  <AVERAGE_MASS>
306.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 2H,2H-perfluorobutyl ether
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    2.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.7995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    2.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    3.3327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 2H,2H-perfluorobutyl ether

>  <INPUT>
DTXSID60591585

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60591585

>  <PREFERRED_NAME>
Methyl 2H,2H-perfluorobutyl ether

>  <CASRN>
376-98-7

>  <INCHIKEY>
ZUBVOEGCTVLBQN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-4-methoxybutane

>  <SMILES>
COCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H5F7O/c1-13-2-3(6,7)4(8,9)5(10,11)12/h2H2,1H3

>  <MOLECULAR_FORMULA>
C5H5F7O

>  <AVERAGE_MASS>
214.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
214.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxohexanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.6926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.8954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -1.3851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -2.5880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.0777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   -0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -3.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -2.7702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -1.4216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -3.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7433   -3.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -4.8722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919   -2.6730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1648   -1.1178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4406   -3.3656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7893   -2.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxohexanoate

>  <INPUT>
DTXSID30510389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30510389

>  <PREFERRED_NAME>
Methyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxohexanoate

>  <CASRN>
74067-16-6

>  <INCHIKEY>
ALAFITPQQICBPX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxohexanoate

>  <SMILES>
COC(=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F9O3/c1-19-3(18)2(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h1H3

>  <MOLECULAR_FORMULA>
C7H3F9O3

>  <AVERAGE_MASS>
306.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
305.993847424

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate
Actelion Java MolfileCreator 1.0

 61 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.8450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.7014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    2.2266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.6443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -2.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -0.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -2.8889   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -4.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -4.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -5.3781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -4.5331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -6.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -6.0290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -7.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -8.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -8.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -7.2850   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -9.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -7.2850   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -9.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -7.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287  -10.2652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -7.9473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -9.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244   -6.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497   -8.6324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972  -11.7040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -9.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -6.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -8.6324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182  -10.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8313   -7.7874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788  -12.3891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526  -12.3891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868  -10.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -7.7874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2130   -8.4725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211  -13.8278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -8.4725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5278   -9.7171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -7.0909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5946   -9.1462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -9.7171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -7.0909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -9.1462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209  -10.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4510   -7.7646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9762   -9.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328  -10.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -7.7646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338   -9.8656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3579  -10.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3025  -11.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8212   -8.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784  -10.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774  -11.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -8.4839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  2  0  0  0  0
 31 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate

>  <INPUT>
DTXSID70896558

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896558

>  <PREFERRED_NAME>
Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate

>  <CASRN>
1233312-86-1

>  <INCHIKEY>
BFVQLFHMZSYKON-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate

>  <SMILES>
COC(=O)C1=CC(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)=C(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C23H8F30O8/c1-55-8(54)4-2-5(56-12(27,28)9(24)59-21(48,49)15(33,34)18(39,40)41)7(58-14(31,32)11(26)61-23(52,53)17(37,38)20(45,46)47)6(3-4)57-13(29,30)10(25)60-22(50,51)16(35,36)19(42,43)44/h2-3,9-11H,1H3

>  <MOLECULAR_FORMULA>
C23H8F30O8

>  <AVERAGE_MASS>
982.261

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
981.974012108

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3-(heptadecafluorooctyl)benzoate
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.3439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -4.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -4.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -5.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -5.7170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -5.7170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -7.2399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -7.1650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -7.1650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -8.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -8.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -8.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243  -10.1358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237  -10.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220  -10.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992  -11.5838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488  -11.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969  -11.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741  -13.0318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596  -13.7433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617  -13.7433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345  -15.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868  -15.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201  -15.9153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987  -15.9153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056  -15.1039   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950  -17.3632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805  -18.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3-(heptadecafluorooctyl)benzoate

>  <INPUT>
DTXSID00512037

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00512037

>  <PREFERRED_NAME>
Methyl 3-(heptadecafluorooctyl)benzoate

>  <CASRN>
80791-11-3

>  <INCHIKEY>
CCESBRAIMMCXET-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 3-(heptadecafluorooctyl)benzoate

>  <SMILES>
COC(=O)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H7F17O2/c1-35-8(34)6-3-2-4-7(5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C16H7F17O2

>  <AVERAGE_MASS>
554.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3-(perfluorohexyl)propanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -1.8995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.6704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -1.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -2.5364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    0.0335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -2.0001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.6481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -3.2180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -2.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -1.3185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -3.8884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -3.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980   -1.9777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -4.5476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120   -3.9778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -2.6258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -5.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4640   -4.6594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8160   -3.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1680   -4.4806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2350   -5.8884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5200   -3.6426   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8719   -4.3018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3-(perfluorohexyl)propanoate

>  <INPUT>
DTXSID00551769

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00551769

>  <PREFERRED_NAME>
Methyl 3-(perfluorohexyl)propanoate

>  <CASRN>
110260-75-8

>  <INCHIKEY>
RJTDDBAPCSPXHO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

>  <SMILES>
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13O2/c1-25-4(24)2-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3-(perfluoropropyl)acrylate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    2.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -0.4251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.6380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.0259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.4001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    2.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    3.8387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    3.2635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    2.5383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    3.3635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    4.9640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    2.6383   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031    3.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3-(perfluoropropyl)acrylate

>  <INPUT>
DTXSID10840171

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10840171

>  <PREFERRED_NAME>
Methyl 3-(perfluoropropyl)acrylate

>  <CASRN>
813-06-9

>  <INCHIKEY>
RZGXSYUEDNRGNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <SMILES>
COC(=O)C=CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C7H5F7O2

>  <AVERAGE_MASS>
254.104

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
254.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 3-amino-4,4,5,5,6,6,6-heptafluoro-2-hexenoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.4237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -2.4673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -3.1776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -1.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -3.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -4.4112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -4.9346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -6.1682   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -4.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6573   -6.0934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -7.3271   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523   -6.0187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -7.2523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 3-amino-4,4,5,5,6,6,6-heptafluoro-2-hexenoate

>  <INPUT>
DTXSID00895756

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895756

>  <PREFERRED_NAME>
Methyl 3-amino-4,4,5,5,6,6,6-heptafluoro-2-hexenoate

>  <CASRN>
106203-17-2

>  <INCHIKEY>
ADUVQDXZSJUGJY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate

>  <SMILES>
COC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F7NO2/c1-17-4(16)2-3(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3

>  <MOLECULAR_FORMULA>
C7H6F7NO2

>  <AVERAGE_MASS>
269.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.028675578

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.4396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.6077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    3.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.4241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    3.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    3.2405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    2.5120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    3.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    1.0550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    4.9235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041    2.5874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9475    3.4038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate

>  <INPUT>
DTXSID90434613

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90434613

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate

>  <CASRN>
88021-93-6

>  <INCHIKEY>
BXNBTCYTNLTFLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate

>  <SMILES>
COC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H9F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.4396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.6077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    3.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.4241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    3.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    3.2405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    2.5120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    3.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    1.0550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    4.9235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041    2.5874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9475    3.4038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate

>  <INPUT>
DTXSID50524766

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50524766

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate

>  <CASRN>
88021-90-3

>  <INCHIKEY>
KMRYZJJLWTVVHQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate

>  <SMILES>
COC(=O)C(=C)CC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3

>  <MOLECULAR_FORMULA>
C8H7F7O2

>  <AVERAGE_MASS>
268.131

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
268.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.8466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.2308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.4004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    1.7046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    3.0888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    0.4576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    2.5626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    3.9468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    1.3156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    3.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.7934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.1622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    4.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    3.5807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131    2.1393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    4.4387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757    3.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate

>  <INPUT>
DTXSID50525031

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50525031

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate

>  <CASRN>
89148-14-1

>  <INCHIKEY>
IFAMVJAXTIDDSN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate

>  <SMILES>
COC(=O)CC(O)(O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O4/c1-18-3(15)2-4(16,17)5(8,9)6(10,11)7(12,13)14/h16-17H,2H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7O4

>  <AVERAGE_MASS>
288.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.023255846

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    0.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.4240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.6213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    3.0056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.3866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.4194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    3.8038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    1.1848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    3.2301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.8264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    2.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080    3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332    4.9137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427    2.5940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    3.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <INPUT>
DTXSID00525026

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00525026

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <CASRN>
89129-68-0

>  <INCHIKEY>
GEBZHSIYCXKYAO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

>  <SMILES>
COC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H5F7O3/c1-17-4(16)2-3(15)5(8,9)6(10,11)7(12,13)14/h2H2,1H3

>  <MOLECULAR_FORMULA>
C7H5F7O3

>  <AVERAGE_MASS>
270.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,6-heptafluorohexanoate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.5430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -7.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -8.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -8.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339  -10.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <INPUT>
DTXSID40895391

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895391

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <CASRN>
2070-60-2

>  <INCHIKEY>
OUGVLAVHRNOQEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,6-heptafluorohexanoate

>  <SMILES>
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7O2

>  <AVERAGE_MASS>
256.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
256.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -1.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.7202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -1.2829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -2.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -1.9244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -0.5627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -3.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -2.5658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795   -1.2041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -3.7925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084   -3.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   -4.6252   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1701   -2.3745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5318   -3.0160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5993   -4.4339   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8935   -2.1832   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2552   -2.8247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <INPUT>
DTXSID60525027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60525027

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <CASRN>
89129-70-4

>  <INCHIKEY>
DYOGLAIQTPPUBH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

>  <SMILES>
COC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H5F9O3/c1-20-4(19)2-3(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H2,1H3

>  <MOLECULAR_FORMULA>
C8H5F9O3

>  <AVERAGE_MASS>
320.111

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.009497488

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    3.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    3.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    4.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    2.0200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    5.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    4.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    6.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    3.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    5.6858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    7.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641    4.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753    6.5087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648    7.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985    5.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097    7.3192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    6.5960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    7.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    9.0025   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8130    6.6833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0474    7.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <INPUT>
DTXSID70895667

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895667

>  <PREFERRED_NAME>
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <CASRN>
132424-37-4

>  <INCHIKEY>
CZMPFGNWUIUUEE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

>  <SMILES>
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O2/c1-31-4(30)2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O2

>  <AVERAGE_MASS>
506.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.3596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    1.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.2855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    0.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.9900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -1.9900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285    0.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -1.2113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -3.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -3.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -4.1284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -5.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -6.2667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -6.2667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -7.7005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

>  <INPUT>
DTXSID40896348

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896348

>  <PREFERRED_NAME>
Methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

>  <CASRN>
51114-06-8

>  <INCHIKEY>
UHKOUSSBPLTBCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

>  <SMILES>
COC(=O)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O2/c1-20-8(19)6-2-4-7(5-3-6)9(12,10(13,14)15)11(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F7O2

>  <AVERAGE_MASS>
304.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(heptadecafluorooctyl)benzoate
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -4.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -4.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -5.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -5.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -7.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -7.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -7.2069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -8.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -8.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -8.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273  -10.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291  -10.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344  -10.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027  -11.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538  -11.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098  -11.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780  -13.1080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717  -13.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650  -13.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470  -15.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897  -15.2801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040  -15.9957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793  -17.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637  -18.1678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730  -18.1678   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483  -19.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(heptadecafluorooctyl)benzoate

>  <INPUT>
DTXSID60512038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60512038

>  <PREFERRED_NAME>
Methyl 4-(heptadecafluorooctyl)benzoate

>  <CASRN>
80791-12-4

>  <INCHIKEY>
UOZJBVUVOFTXGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(heptadecafluorooctyl)benzoate

>  <SMILES>
COC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H7F17O2/c1-35-8(34)6-2-4-7(5-3-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C16H7F17O2

>  <AVERAGE_MASS>
554.203

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(heptafluoropropyl)benzoate
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -1.3859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.3859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.8474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.8474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -4.3845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -4.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -4.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -5.8460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -6.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -6.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -8.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -8.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -8.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048  -10.2306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426  -10.9487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033  -10.9487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789  -12.4102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(heptafluoropropyl)benzoate

>  <INPUT>
DTXSID30802655

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30802655

>  <PREFERRED_NAME>
Methyl 4-(heptafluoropropyl)benzoate

>  <CASRN>
64299-47-4

>  <INCHIKEY>
ZSBRRCNOXMTUAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(heptafluoropropyl)benzoate

>  <SMILES>
COC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7F7O2/c1-20-8(19)6-2-4-7(5-3-6)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C11H7F7O2

>  <AVERAGE_MASS>
304.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
304.033426606

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(nonafluorobutyl)benzoate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -4.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -4.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -5.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -5.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -7.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -8.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -8.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -9.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -9.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042  -10.1967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798  -11.6570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665  -12.3871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771  -12.3871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526  -13.8474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(nonafluorobutyl)benzoate

>  <INPUT>
DTXSID90750729

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90750729

>  <PREFERRED_NAME>
Methyl 4-(nonafluorobutyl)benzoate

>  <CASRN>
88951-00-2

>  <INCHIKEY>
ZUSDKSMEHFUOHV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(nonafluorobutyl)benzoate

>  <SMILES>
COC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F9O2/c1-23-8(22)6-2-4-7(5-3-6)9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C12H7F9O2

>  <AVERAGE_MASS>
354.172

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.030232932

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.8450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -4.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -4.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -5.8411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -5.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -5.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -7.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -8.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -8.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -9.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -9.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042  -10.1967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798  -11.6570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665  -12.3871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771  -12.3871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526  -13.8474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate

>  <INPUT>
DTXSID80750738

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80750738

>  <PREFERRED_NAME>
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate

>  <CASRN>
88951-14-8

>  <INCHIKEY>
KBFOWDPRJADBCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate

>  <SMILES>
COC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F9O2/c1-23-8(22)6-2-4-7(5-3-6)9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H13F9O2

>  <AVERAGE_MASS>
360.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
360.077183126

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -4.2952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -5.7521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -5.7521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -7.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.7411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -8.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -8.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294  -10.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350  -10.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028  -11.6548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969  -12.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405  -12.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722  -13.8275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652  -13.8275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289  -14.5560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043  -16.0128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391  -16.7287   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983  -16.7287   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737  -18.1855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate

>  <INPUT>
DTXSID10750741

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10750741

>  <PREFERRED_NAME>
Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate

>  <CASRN>
88951-17-1

>  <INCHIKEY>
QMBKVVQPTHZMIX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate

>  <SMILES>
COC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H13F15O2/c1-32-8(31)6-2-4-7(5-3-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C15H13F15O2

>  <AVERAGE_MASS>
510.243

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
510.067602104

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -4.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -4.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -5.8310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -5.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -5.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -7.2888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -7.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -7.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -8.7465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -8.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -8.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278  -10.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227  -10.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163  -10.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981  -12.3783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409  -12.3783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540  -13.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294  -14.5524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147  -15.2813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243  -15.2813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997  -16.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate

>  <INPUT>
DTXSID50750740

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50750740

>  <PREFERRED_NAME>
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate

>  <CASRN>
88951-16-0

>  <INCHIKEY>
ZCZKRXXSTCAKRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate

>  <SMILES>
COC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H13F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C14H13F13O2

>  <AVERAGE_MASS>
460.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
460.070795778

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.8432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.3025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -4.3025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -5.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -5.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -7.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -7.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -7.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -8.7559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -9.4730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -9.4730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248  -10.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171  -10.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793  -11.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548  -13.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906  -13.8258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512  -13.8258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267  -15.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate

>  <INPUT>
DTXSID40750739

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40750739

>  <PREFERRED_NAME>
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate

>  <CASRN>
88951-15-9

>  <INCHIKEY>
HAROAHMBILCWPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate

>  <SMILES>
COC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F11O2/c1-26-8(25)6-2-4-7(5-3-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h6-7H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C13H13F11O2

>  <AVERAGE_MASS>
410.227

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.073989452

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-trifluoroethenoxy-2,2,3,3,4,4-hexafluorobutanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -1.3624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.9209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    0.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.0471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -1.0471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    1.0218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    2.4221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    2.4221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    0.3028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.9461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -0.9461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    1.1227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    2.7375   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.4037   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    1.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-trifluoroethenoxy-2,2,3,3,4,4-hexafluorobutanoate

>  <INPUT>
DTXSID60880229

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880229

>  <PREFERRED_NAME>
Methyl 4-trifluoroethenoxy-2,2,3,3,4,4-hexafluorobutanoate

>  <CASRN>
19190-61-5

>  <INCHIKEY>
MBDQOIDXSFHMFM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3,4,4-hexafluoro-4-[(trifluoroethenyl)oxy]butanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3

>  <MOLECULAR_FORMULA>
C7H3F9O3

>  <AVERAGE_MASS>
306.084

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
305.993847424

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoate
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.4760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -1.3997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -1.3997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -2.9520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -3.6900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -3.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -5.1661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.8630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -5.1661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -5.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -5.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -4.1227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -1.6160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -2.0359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -5.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -5.0897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -6.6421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -7.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -7.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.0382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -1.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -1.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -3.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -0.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -5.0134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -6.0822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -3.4610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -8.1181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -6.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -6.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -8.1181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -9.5941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871  -10.3321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592  -10.3321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356  -11.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoate

>  <INPUT>
DTXSID00896420

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896420

>  <PREFERRED_NAME>
Methyl 4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoate

>  <CASRN>
66432-83-5

>  <INCHIKEY>
IQHBQABYZVSJRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoate

>  <SMILES>
COC(=O)C1=CC=C(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C17H7F17O3/c1-36-10(35)6-2-4-7(5-3-6)37-9(13(20,21)22)8(11(18,14(23,24)25)15(26,27)28)12(19,16(29,30)31)17(32,33)34/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C17H7F17O3

>  <AVERAGE_MASS>
582.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.012372856

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 5,5,6,6,7,7,8,8,9,9,9-undecafluoro-4-oxononanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.3704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -2.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -2.8155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -4.3353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -4.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -4.2606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.7804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -5.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -7.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -7.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -7.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -8.6706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -9.3932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -9.3932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060  -10.8383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889  -11.5484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717  -10.7386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636  -12.9935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464  -13.7160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 5,5,6,6,7,7,8,8,9,9,9-undecafluoro-4-oxononanoate

>  <INPUT>
DTXSID60895717

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895717

>  <PREFERRED_NAME>
Methyl 5,5,6,6,7,7,8,8,9,9,9-undecafluoro-4-oxononanoate

>  <CASRN>
1456734-51-2

>  <INCHIKEY>
CQWOJQNNKNQDJW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 5,5,6,6,7,7,8,8,9,9,9-undecafluoro-4-oxononanoate

>  <SMILES>
COC(=O)CCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F11O3/c1-24-5(23)3-2-4(22)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F11O3

>  <AVERAGE_MASS>
384.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.021953878

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 5-(heptafluoropropyl)furan-2-carboxylate
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.8436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.8436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -4.3031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -4.3031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -6.6434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -6.6434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -8.0275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -8.0275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -9.1850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -8.9460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728  -10.5062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290  -11.6637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
Methyl 5-(heptafluoropropyl)furan-2-carboxylate

>  <INPUT>
DTXSID40543663

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40543663

>  <PREFERRED_NAME>
Methyl 5-(heptafluoropropyl)furan-2-carboxylate

>  <CASRN>
104939-25-5

>  <INCHIKEY>
KSZFPYHYSBXOPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 5-(heptafluoropropyl)furan-2-carboxylate

>  <SMILES>
COC(=O)C1=CC=C(O1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F7O3/c1-18-6(17)4-2-3-5(19-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3

>  <MOLECULAR_FORMULA>
C9H5F7O3

>  <AVERAGE_MASS>
294.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.012691162

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl 5-cyano-α-((perfluoropropyl)ethyl)sulfinyl-α,β-dimethyl-3-thiophenepropanoate
Actelion Java MolfileCreator 1.0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.7038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -1.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.8397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.1362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -2.8398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -0.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -4.3585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    0.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.1606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    0.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -1.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -1.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    1.3705   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057    0.0123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    0.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -2.5312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -2.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738   -0.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -3.2349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -0.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -2.7164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7542   -0.1605   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  3  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl 5-cyano-α-((perfluoropropyl)ethyl)sulfinyl-α,β-dimethyl-3-thiophenepropanoate

>  <INPUT>
DTXSID60897478

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897478

>  <PREFERRED_NAME>
Methyl 5-cyano-α-((perfluoropropyl)ethyl)sulfinyl-α,β-dimethyl-3-thiophenepropanoate

>  <CASRN>
1137678-56-8

>  <INCHIKEY>
RQKLFAUYYSRELR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 3-(5-cyanothiophen-3-yl)-2-(3,3,4,4,5,5,5-heptafluoropentane-1-sulfinyl)-2-methylbutanoate

>  <SMILES>
COC(=O)C(C)(C(C)C1=CSC(=C1)C#N)S(=O)CCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H16F7NO3S2/c1-9(10-6-11(7-24)28-8-10)13(2,12(25)27-3)29(26)5-4-14(17,18)15(19,20)16(21,22)23/h6,8-9H,4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H16F7NO3S2

>  <AVERAGE_MASS>
467.42

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
467.045982868

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    2.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.6344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    3.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    3.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    1.2070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    4.8782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    2.5397   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    3.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    2.6277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    1.1693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576    3.4449   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    2.7157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <INPUT>
DTXSID90896035

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896035

>  <PREFERRED_NAME>
Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <CASRN>
81084-29-9

>  <INCHIKEY>
IPSZMIRIAURPSU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate

>  <SMILES>
COC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F7NO3/c1-18-3(16)2-15-4(17)5(8,9)6(10,11)7(12,13)14/h2H2,1H3,(H,15,17)

>  <MOLECULAR_FORMULA>
C7H6F7NO3

>  <AVERAGE_MASS>
285.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.023590198

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl Perfluorodecanoate
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    2.1909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.4232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.3859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    2.4274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    3.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    1.1950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    3.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    4.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    2.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    4.0457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    5.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    2.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    4.8548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    6.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    5.6640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487    4.4316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    7.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    6.4731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810    5.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    7.8549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914    7.2822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134    6.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2823    8.6640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3238    8.0914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2491    9.6848   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5562    7.3694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7886    8.1785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl Perfluorodecanoate

>  <INPUT>
DTXSID60369822

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60369822

>  <PREFERRED_NAME>
Methyl Perfluorodecanoate

>  <CASRN>
307-79-9

>  <INCHIKEY>
QJFHNYDPNSFJMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl nonadecafluorodecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H3F19O2/c1-32-2(31)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h1H3

>  <MOLECULAR_FORMULA>
C11H3F19O2

>  <AVERAGE_MASS>
528.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
527.982964434

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl Perfluorododecanoate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.8093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.4233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.6186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.0007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    0.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.4279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    3.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    3.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    4.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.0046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    4.0465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    5.4286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    2.8139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    4.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    6.2379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    3.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    5.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192    7.0472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506    4.4325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    6.4745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833    5.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.8565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938    7.2838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    6.0511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2845    8.6658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264    8.0931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    6.8605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5171    9.4751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5590    8.9024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2812    7.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7497   10.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7917    9.7117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7170   11.3054   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0243    9.0020   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2570    9.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl Perfluorododecanoate

>  <INPUT>
DTXSID60338250

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60338250

>  <PREFERRED_NAME>
Methyl Perfluorododecanoate

>  <CASRN>
56554-52-0

>  <INCHIKEY>
ABNZIVVYHQYSLI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl tricosafluorododecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H3F23O2/c1-38-2(37)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h1H3

>  <MOLECULAR_FORMULA>
C13H3F23O2

>  <AVERAGE_MASS>
628.128

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
627.976577086

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl Perfluorononanoate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.8890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -1.3043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -2.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.9564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -3.1820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -2.5973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -1.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -3.8229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026   -3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459   -1.8777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -4.4638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631   -3.8792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -2.5186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109   -5.1047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5236   -4.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557   -3.1595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8715   -5.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8841   -5.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7162   -3.8679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2432   -6.4540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2446   -5.8693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3121   -7.2861   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6052   -5.0373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9657   -5.6894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl Perfluorononanoate

>  <INPUT>
DTXSID40379560

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379560

>  <PREFERRED_NAME>
Methyl Perfluorononanoate

>  <CASRN>
51502-45-5

>  <INCHIKEY>
CFNCFMKWDPDIPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl heptadecafluorononanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H3F17O2/c1-29-2(28)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H3

>  <MOLECULAR_FORMULA>
C10H3F17O2

>  <AVERAGE_MASS>
478.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
477.986158108

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.2466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.4933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.4003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.9214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -1.0522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -3.3625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.0751   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -2.2988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    0.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.7270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -1.7499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -2.9736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -0.3431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -2.3789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.5326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -0.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -2.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -0.6862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    0.6977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -1.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    0.1601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    1.5440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532   -1.0865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250    1.0065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8717    1.8528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2998   -0.2402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672    2.3903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate

>  <INPUT>
DTXSID80377686

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80377686

>  <PREFERRED_NAME>
Methyl difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate

>  <CASRN>
129301-40-2

>  <INCHIKEY>
FBGFUFLXPSSLND-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate

>  <SMILES>
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C9H3F15O4

>  <AVERAGE_MASS>
460.095

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
459.979181022

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    2.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -0.4035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.7176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.0490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -0.2075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.8646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    1.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.3228   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    0.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    1.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    2.7897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.1383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521    2.2594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086    1.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9772    2.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556    0.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5651    0.9337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4960   -0.5187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    1.7868   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781    1.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate

>  <INPUT>
DTXSID00377688

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00377688

>  <PREFERRED_NAME>
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate

>  <CASRN>
169289-58-1

>  <INCHIKEY>
USFGKFMVGHXGNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate

>  <SMILES>
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F13O5/c1-23-2(22)3(9,10)24-4(11,12)5(13,14)25-6(15,16)7(17,18)26-8(19,20)21/h1H3

>  <MOLECULAR_FORMULA>
C8H3F13O5

>  <AVERAGE_MASS>
426.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.977289316

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl heptafluoropropylketone
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.8325   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    2.5159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl heptafluoropropylketone

>  <INPUT>
DTXSID00188993

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00188993

>  <PREFERRED_NAME>
Methyl heptafluoropropylketone

>  <CASRN>
355-17-9

>  <INCHIKEY>
XJYXROGTQYHLTH-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoropentan-2-one

>  <SMILES>
CC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F7O

>  <AVERAGE_MASS>
212.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.007211858

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro(2-propoxypropanoate)
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.3483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    2.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.1257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.0042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.5466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    2.0771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.4737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -1.7492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    3.6198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.6681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    2.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -1.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    3.6927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    0.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    2.2229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    3.7656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    0.8138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224    2.2958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro(2-propoxypropanoate)

>  <INPUT>
DTXSID50880213

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880213

>  <PREFERRED_NAME>
Methyl perfluoro(2-propoxypropanoate)

>  <CASRN>
13140-34-6

>  <INCHIKEY>
DSKGYKJXZRFRDP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H3F11O3/c1-20-2(19)3(8,5(11,12)13)21-7(17,18)4(9,10)6(14,15)16/h1H3

>  <MOLECULAR_FORMULA>
C7H3F11O3

>  <AVERAGE_MASS>
344.08

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
343.99065375

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro(3-(1-ethenyloxypropan-2-yloxy)propanoate)
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    2.3972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.6768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    3.9746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    3.6766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    5.6887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    4.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    2.6580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    4.8938   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    5.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    4.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    6.4836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    6.4836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    7.2041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426    2.7698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426    5.7881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    5.0056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4337    6.5954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7255    5.8253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7255    4.3100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8000    2.8816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0918    5.1174   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4580    4.4218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro(3-(1-ethenyloxypropan-2-yloxy)propanoate)

>  <INPUT>
DTXSID8044969

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8044969

>  <PREFERRED_NAME>
Methyl perfluoro(3-(1-ethenyloxypropan-2-yloxy)propanoate)

>  <CASRN>
63863-43-4

>  <INCHIKEY>
OVAULROCPRKKJF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C9H3F13O4/c1-24-4(23)5(13,14)8(19,20)26-6(15,7(16,17)18)9(21,22)25-3(12)2(10)11/h1H3

>  <MOLECULAR_FORMULA>
C9H3F13O4

>  <AVERAGE_MASS>
422.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
421.982374696

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro(8-(fluoroformyl)-5-methyl-4,7-dioxanonanoate)
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -1.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.4056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -2.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.6226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -3.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -3.8475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.3478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -4.3638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -3.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -0.9711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -3.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -4.2655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -1.6841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -4.2655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -0.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -5.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -3.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -5.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    0.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -2.1020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7073   -0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    1.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5186   -1.3030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718    0.7130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4362   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1455    2.2864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5100    3.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro(8-(fluoroformyl)-5-methyl-4,7-dioxanonanoate)

>  <INPUT>
DTXSID90881284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90881284

>  <PREFERRED_NAME>
Methyl perfluoro(8-(fluoroformyl)-5-methyl-4,7-dioxanonanoate)

>  <CASRN>
69116-73-0

>  <INCHIKEY>
JOMJXRTUQWIHQD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H3F15O5/c1-28-3(27)4(12,13)9(22,23)30-6(15,8(19,20)21)10(24,25)29-5(14,2(11)26)7(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C10H3F15O5

>  <AVERAGE_MASS>
488.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.974095642

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro-3,6,9-trioxatridecanoate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    1.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    2.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.6704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    2.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    3.7739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.4773   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    0.2359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    2.2718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.2842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    3.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    1.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    3.0787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526    2.3587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457    1.1297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602    3.7366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    1.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.4221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892    3.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    0.9435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5396    1.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327    3.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2472    0.5214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686    2.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617    3.9353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762    1.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976    3.3642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907    4.7422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7052    2.1352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    4.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4556    4.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9342    2.9421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    5.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro-3,6,9-trioxatridecanoate

>  <INPUT>
DTXSID60377684

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60377684

>  <PREFERRED_NAME>
Methyl perfluoro-3,6,9-trioxatridecanoate

>  <CASRN>
330562-42-0

>  <INCHIKEY>
FMEDKXCQTKWGKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate

>  <SMILES>
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H3F19O5/c1-32-2(31)3(12,13)33-8(23,24)9(25,26)35-11(29,30)10(27,28)34-7(21,22)5(16,17)4(14,15)6(18,19)20/h1H3

>  <MOLECULAR_FORMULA>
C11H3F19O5

>  <AVERAGE_MASS>
576.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
575.967708294

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro-3,6-dioxaheptanoate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    0.7819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.5639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.8661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    2.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.1804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    1.5157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.0105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764   -0.5173   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0117    0.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7937   -0.9263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.5999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3470    1.0466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192    2.5864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6823    0.3609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0176    1.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro-3,6-dioxaheptanoate

>  <INPUT>
DTXSID40377687

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40377687

>  <PREFERRED_NAME>
Methyl perfluoro-3,6-dioxaheptanoate

>  <CASRN>
39187-41-2

>  <INCHIKEY>
NDRNDAZKCQFBST-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetate

>  <SMILES>
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F9O4/c1-17-2(16)3(7,8)18-4(9,10)5(11,12)19-6(13,14)15/h1H3

>  <MOLECULAR_FORMULA>
C6H3F9O4

>  <AVERAGE_MASS>
310.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
309.988762044

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoro-3-(3-methoxypropoxy)-3H-propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.7958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.0394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.8777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    1.9896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    3.4818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    1.8901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828    0.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    3.4445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502    1.7907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7097    0.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4983    3.3077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6672    1.9274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5874    3.1088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2641    4.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1294    2.9471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4776    4.4766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8061    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6465    2.7855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7283    3.8922   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2558    1.5171   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4848    0.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoro-3-(3-methoxypropoxy)-3H-propanoate

>  <INPUT>
DTXSID60893410

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893410

>  <PREFERRED_NAME>
Methyl perfluoro-3-(3-methoxypropoxy)-3H-propanoate

>  <CASRN>
958445-54-0

>  <INCHIKEY>
VOKIUIIBMBYXNU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3

>  <MOLECULAR_FORMULA>
C8H4F12O4

>  <AVERAGE_MASS>
392.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
391.991796565

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorobutanesulfonate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.2434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.3720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.7932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.6646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.1179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.9079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.3291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.5725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -2.0044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.6324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -3.2478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880   -2.6690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   -3.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -1.2970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127   -3.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorobutanesulfonate

>  <INPUT>
DTXSID20382274

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382274

>  <PREFERRED_NAME>
Methyl perfluorobutanesulfonate

>  <CASRN>
6401-03-2

>  <INCHIKEY>
DJQMSULGPPSGHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl nonafluorobutane-1-sulfonate

>  <SMILES>
COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F9O3S

>  <AVERAGE_MASS>
314.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
313.965918598

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorobutanoate
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -1.3806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.8366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -4.2925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -5.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -6.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -6.5517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -8.0076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorobutanoate

>  <INPUT>
DTXSID4059881

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059881

>  <PREFERRED_NAME>
Methyl perfluorobutanoate

>  <CASRN>
356-24-1

>  <INCHIKEY>
MRPUVAKBXDBGJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl heptafluorobutanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F7O2

>  <AVERAGE_MASS>
228.066

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
69

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorobutyl ketone
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.6424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.8707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -1.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    0.0789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.5131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247   -0.5635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -2.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -1.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -3.7978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180   -3.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856   -4.6317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816   -2.3778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorobutyl ketone

>  <INPUT>
DTXSID90379555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379555

>  <PREFERRED_NAME>
Methyl perfluorobutyl ketone

>  <CASRN>
678-18-2

>  <INCHIKEY>
LPPFRPMJUNOKRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexan-2-one

>  <SMILES>
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F9O/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3

>  <MOLECULAR_FORMULA>
C6H3F9O

>  <AVERAGE_MASS>
262.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -2.5240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.9519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -0.5945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -3.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.6474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -1.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -3.8701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -3.3093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6169   -1.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137   -4.5320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1441   -3.9599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743   -2.6025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711   -5.1826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5015   -4.6330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5688   -6.0464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8588   -3.7916   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2162   -4.4423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoroheptanoate

>  <INPUT>
DTXSID00335703

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00335703

>  <PREFERRED_NAME>
Methyl perfluoroheptanoate

>  <CASRN>
14312-89-1

>  <INCHIKEY>
JHROQORAJUWVCD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl tridecafluoroheptanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3

>  <MOLECULAR_FORMULA>
C8H3F13O2

>  <AVERAGE_MASS>
378.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.992545456

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorohexadecanoate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.1918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.4234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.6190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    2.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    3.8233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    3.2504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    4.6328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    2.0175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    4.0599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    5.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    2.8270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.8694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    6.2518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    3.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304    5.6913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209    7.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403    4.4584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633    6.4884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    7.8707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5732    5.2555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    7.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2867    8.6802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    6.0649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3292    8.1074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0515    6.8744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5321    9.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5621    8.9168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2719    7.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7401   10.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7950    9.7388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5048    8.5059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9855   11.1211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0279   10.5483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7378    9.3154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2184   11.9306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2608   11.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9707   10.1249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4513   12.7401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4937   12.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2036   10.9343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6842   13.5496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7266   12.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6519   14.5708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9596   12.2669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1925   13.0764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorohexadecanoate

>  <INPUT>
DTXSID60374976

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60374976

>  <PREFERRED_NAME>
Methyl perfluorohexadecanoate

>  <CASRN>
165457-57-8

>  <INCHIKEY>
HFKIAPZSCAKSNP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl hentriacontafluorohexadecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H3F31O2/c1-50-2(49)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)48/h1H3

>  <MOLECULAR_FORMULA>
C17H3F31O2

>  <AVERAGE_MASS>
828.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
827.96380239

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorohexanoate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    0.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.4297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    3.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    1.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.2396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    4.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    2.0061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    4.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    5.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    4.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.4668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    4.1617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684    4.9716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorohexanoate

>  <INPUT>
DTXSID20335700

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20335700

>  <PREFERRED_NAME>
Methyl perfluorohexanoate

>  <CASRN>
424-18-0

>  <INCHIKEY>
NJXMLQHJFDKLKL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl undecafluorohexanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C7H3F11O2

>  <AVERAGE_MASS>
328.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
54

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.99573913

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorooctadecanoate
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.8088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.6177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    2.9989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.4265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    3.8078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    1.1946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    3.2354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    4.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    2.0034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    4.0442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    5.4254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814    2.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    4.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827    6.2343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    3.6211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235    5.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    7.0431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3452    4.4300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    6.4707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0466    7.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    5.2388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    7.2796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    8.6608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    6.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3193    8.0884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    9.4696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410    6.8565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5512    8.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2729    7.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7423   10.2785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7831    9.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5048    8.4742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743   11.0873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0150   10.5149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368    9.2830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2062   11.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2470   11.3238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9687   10.0918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4381   12.7050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4789   12.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2006   10.9007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6700   13.5138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7108   12.9414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4325   11.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9020   14.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9427   13.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6645   12.5184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1339   15.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1747   14.5591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1000   16.1519   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4066   13.8374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6385   14.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorooctadecanoate

>  <INPUT>
DTXSID00379561

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379561

>  <PREFERRED_NAME>
Methyl perfluorooctadecanoate

>  <CASRN>
16753-33-6

>  <INCHIKEY>
YUFOZPVITJRTPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl pentatriacontafluorooctadecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H3F35O2/c1-56-2(55)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)18(50,51)19(52,53)54/h1H3

>  <MOLECULAR_FORMULA>
C19H3F35O2

>  <AVERAGE_MASS>
928.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
927.957415042

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorooctanoate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.5106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.1748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    1.4232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -0.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.3358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -0.3496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    1.2485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -1.7978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -0.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    1.1611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -1.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -0.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7766    1.0737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -1.9726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -0.6117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2248    0.9863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   -2.0599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856   -0.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3846    0.5993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1599   -2.0225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081   -2.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorooctanoate

>  <INPUT>
DTXSID8059924

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059924

>  <PREFERRED_NAME>
Methyl perfluorooctanoate

>  <CASRN>
376-27-2

>  <INCHIKEY>
XOCNYZFAMHDXJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl pentadecafluorooctanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3

>  <MOLECULAR_FORMULA>
C9H3F15O2

>  <AVERAGE_MASS>
428.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
63

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.989351782

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoropentadecanoate
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.6726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -1.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.6838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.3565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -2.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -1.9955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -3.2175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -0.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -2.6569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -3.8789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.3004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7824   -3.3296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -4.5515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -1.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -3.9686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -5.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9797   -2.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4954   -4.6188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3362   -3.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452   -5.8407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8519   -5.2914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6815   -3.9349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1793   -6.5134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2084   -5.9641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0380   -4.6076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5582   -7.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5649   -6.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3945   -5.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9147   -7.8699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9214   -7.3205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7622   -5.9641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2824   -8.5425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2779   -8.0268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1074   -6.6703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5940   -9.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6343   -8.6995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4639   -7.3430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9617   -9.9214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9908   -9.3497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8204   -7.9932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3406  -10.5716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3473  -10.0335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4146  -11.4461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7038   -9.2039   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0603   -9.8654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoropentadecanoate

>  <INPUT>
DTXSID20379563

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379563

>  <PREFERRED_NAME>
Methyl perfluoropentadecanoate

>  <CASRN>
203303-00-8

>  <INCHIKEY>
QHUMNQRKSPEXJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl nonacosafluoropentadecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H3F29O2/c1-47-2(46)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1H3

>  <MOLECULAR_FORMULA>
C16H3F29O2

>  <AVERAGE_MASS>
778.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
777.966996064

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoropentanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    0.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.5214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -1.9361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191   -0.5741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -3.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481   -2.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811   -1.2157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -3.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101   -3.2306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -4.6489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722   -2.3976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5342   -3.0392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoropentanoate

>  <INPUT>
DTXSID10335698

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10335698

>  <PREFERRED_NAME>
Methyl perfluoropentanoate

>  <CASRN>
13038-26-1

>  <INCHIKEY>
OSDPSOBLGQUCQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl nonafluoropentanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3

>  <MOLECULAR_FORMULA>
C6H3F9O2

>  <AVERAGE_MASS>
278.074

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.998932804

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoropentyl ketone
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    3.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    4.0479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    2.8148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    5.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    4.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    6.4517   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    4.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoropentyl ketone

>  <INPUT>
DTXSID00578936

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00578936

>  <PREFERRED_NAME>
Methyl perfluoropentyl ketone

>  <CASRN>
2708-07-8

>  <INCHIKEY>
HWGNOHFZECDUBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-2-one

>  <SMILES>
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H3F11O/c1-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3

>  <MOLECULAR_FORMULA>
C7H3F11O

>  <AVERAGE_MASS>
312.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.00082451

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorotetradecanoate
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.8098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    2.1927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.6196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    3.0025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    2.4294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    3.8123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    1.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    3.2392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    4.6222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    4.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    5.4320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    2.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004    4.8589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    6.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    3.6255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    5.6687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    7.0516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    4.4353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672    6.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574    7.8614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774    5.2451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006    7.2883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108    6.0549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2908    8.6712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3340    8.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0566    6.8647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242    9.4810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5674    8.9079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2776    7.6745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   10.2908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8009    9.7177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5110    8.4843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9910   11.1006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0343   10.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7444    9.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2244   11.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2677   11.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1929   12.9321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5011   10.6272   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   11.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorotetradecanoate

>  <INPUT>
DTXSID50377678

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50377678

>  <PREFERRED_NAME>
Methyl perfluorotetradecanoate

>  <CASRN>
203302-99-2

>  <INCHIKEY>
DRRCLKOIEBNFIE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl heptacosafluorotetradecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H3F27O2/c1-44-2(43)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1H3

>  <MOLECULAR_FORMULA>
C15H3F27O2

>  <AVERAGE_MASS>
728.144

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
727.970189738

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluorotridecanoate
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.3757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -4.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -5.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -5.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -5.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -7.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -7.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -8.7042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -8.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -8.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253  -10.1549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254  -10.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260  -10.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003  -11.6056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504  -11.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011  -11.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753  -13.0563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754  -12.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761  -12.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504  -14.5070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003  -14.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511  -14.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254  -15.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253  -15.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262  -15.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004  -17.4084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503  -17.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012  -17.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755  -18.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626  -19.5844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636  -19.5844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387  -21.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluorotridecanoate

>  <INPUT>
DTXSID50895761

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895761

>  <PREFERRED_NAME>
Methyl perfluorotridecanoate

>  <CASRN>
185230-63-1

>  <INCHIKEY>
MCVGSSHSKHYZGK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl pentacosafluorotridecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H3F25O2/c1-41-2(40)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1H3

>  <MOLECULAR_FORMULA>
C14H3F25O2

>  <AVERAGE_MASS>
678.136

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
677.973383412

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl perfluoroundecanoate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.6414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.8679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    0.7202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -2.5206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.9354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -3.1620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.5739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -2.5768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -3.8034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789   -1.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -3.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -1.8567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -4.4448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694   -3.8596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020   -2.4981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167   -5.0862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5309   -4.5010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3749   -3.1395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8895   -5.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8925   -5.1424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7252   -3.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398   -6.3689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2540   -5.8176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0867   -4.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5676   -7.0441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6156   -6.4590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4483   -5.0974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9742   -7.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9772   -7.1004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0447   -8.5182   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3387   -6.2677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7003   -6.9091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl perfluoroundecanoate

>  <INPUT>
DTXSID00379566

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379566

>  <PREFERRED_NAME>
Methyl perfluoroundecanoate

>  <CASRN>
203302-98-1

>  <INCHIKEY>
CJFAZQXPXXDAQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl henicosafluoroundecanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H3F21O2/c1-35-2(34)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H3

>  <MOLECULAR_FORMULA>
C12H3F21O2

>  <AVERAGE_MASS>
578.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
577.97977076

>  <MOL_FILE>
MOL_FILE

$$$$
Methyl tetrafluoro-2-(trifluoromethyl)propionate
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -0.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.4027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -2.5999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -2.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.2818   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    0.7255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -2.8054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.7618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -3.3012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    2.2734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
Methyl tetrafluoro-2-(trifluoromethyl)propionate

>  <INPUT>
DTXSID50379576

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379576

>  <PREFERRED_NAME>
Methyl tetrafluoro-2-(trifluoromethyl)propionate

>  <CASRN>
680-05-7

>  <INCHIKEY>
CGMUKBZUGMXXEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

>  <SMILES>
COC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F7O2

>  <AVERAGE_MASS>
228.066

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
228.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
Methylperfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -0.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.4102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -1.1281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    0.8706   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    0.1717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    2.2440   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.8081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.7167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.0423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -0.5395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    4.1692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067   -1.7535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668   -1.2385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    0.8216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2403   -2.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490    2.2931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9638    0.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3875    2.1827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3139   -4.0834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179   -2.5874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8099   -2.5874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8835   -1.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8835   -4.0098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3795   -2.5138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2269   -5.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9491   -2.4402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1766   -3.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4531   -0.9442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7719   -5.0644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8289   -5.6039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5702   -6.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1153   -6.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1723   -7.0018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9135   -8.2036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2569   -9.6015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5156   -8.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4586   -7.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Methylperfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid

>  <INPUT>
DTXSID30880418

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880418

>  <PREFERRED_NAME>
Methylperfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid

>  <CASRN>
39187-47-8

>  <INCHIKEY>
POFXNOHVAKKASZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3

>  <MOLECULAR_FORMULA>
C13H3F23O5

>  <AVERAGE_MASS>
676.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
39

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
675.961320946

>  <MOL_FILE>
MOL_FILE

$$$$
Monoperfluorooctyl itaconate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.6925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.8953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -2.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -2.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -3.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -0.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -2.7700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -1.4215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -3.9728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -3.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -2.1140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -4.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -4.1551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8811   -2.8065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989   -5.3578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4400   -4.8476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2297   -3.4990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -6.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7886   -5.5522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783   -4.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0839   -6.7550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1371   -6.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4857   -5.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5586   -3.8999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343   -6.1475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1829   -5.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5314   -6.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2558   -3.8027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6043   -7.4597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8800   -5.2606   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Monoperfluorooctyl itaconate

>  <INPUT>
DTXSID20379982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20379982

>  <PREFERRED_NAME>
Monoperfluorooctyl itaconate

>  <CASRN>
230295-05-3

>  <INCHIKEY>
OHNVFWYDJQNNQO-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-[(Heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid

>  <SMILES>
OC(=O)C(=C)CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)

>  <MOLECULAR_FORMULA>
C13H5F17O4

>  <AVERAGE_MASS>
548.152

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.991637412

>  <MOL_FILE>
MOL_FILE

$$$$
Morpholine, 2,2,3,3,5,5,6,6-octafluoro-4-(pentafluoroethyl)-
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    1.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    0.1466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.9789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    3.5424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    2.0033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.7940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    3.5424   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    3.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    4.8739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.3242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    5.7045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    5.7045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    3.1149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    5.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    5.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    5.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    3.9089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    6.4740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Morpholine, 2,2,3,3,5,5,6,6-octafluoro-4-(pentafluoroethyl)-

>  <INPUT>
DTXSID0069042

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0069042

>  <PREFERRED_NAME>
Morpholine, 2,2,3,3,5,5,6,6-octafluoro-4-(pentafluoroethyl)-

>  <CASRN>
55716-11-5

>  <INCHIKEY>
BMPMIPFMFUBMNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,5,5,6,6-Octafluoro-4-(pentafluoroethyl)morpholine

>  <SMILES>
FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F13NO/c7-1(8,9)2(10,11)20-3(12,13)5(16,17)21-6(18,19)4(20,14)15

>  <MOLECULAR_FORMULA>
C6F13NO

>  <AVERAGE_MASS>
349.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.977229743

>  <MOL_FILE>
MOL_FILE

$$$$
N'-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.4181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    2.1641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    0.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    2.9633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.3977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    3.7625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    2.4838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    4.7708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    5.5700   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    7.1439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    7.9431   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    7.9431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    9.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    9.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    7.2299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   10.3162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    9.3202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   10.9925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   10.3162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907    8.0292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    9.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  2  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N'-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <INPUT>
DTXSID20896260

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896260

>  <PREFERRED_NAME>
N'-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <CASRN>
304435-60-7

>  <INCHIKEY>
URBCHCXZUQVVLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <SMILES>
CC1(C)CC2=CC=CC=C2C(NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C15H14F7N3O/c1-12(2)7-8-5-3-4-6-9(8)10(23-12)24-25-11(26)13(16,17)14(18,19)15(20,21)22/h3-6H,7H2,1-2H3,(H,23,24)(H,25,26)

>  <MOLECULAR_FORMULA>
C15H14F7N3O

>  <AVERAGE_MASS>
385.286

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.102509224

>  <MOL_FILE>
MOL_FILE

$$$$
N'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide
Actelion Java MolfileCreator 1.0

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.8017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    2.1707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    1.6034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    0.3823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    2.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    1.1840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    3.7741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    3.2067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    2.4914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.7854   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    5.5871   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    7.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    7.9551   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    7.9551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    9.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    9.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    7.2398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   10.3355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    9.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   11.0138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251   10.3355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    8.0414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461    9.6201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411    7.3261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7671   10.4218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7671    5.8954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6931   12.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <INPUT>
DTXSID60896284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896284

>  <PREFERRED_NAME>
N'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <CASRN>
304435-61-8

>  <INCHIKEY>
AFOVRKBVJMNTSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <SMILES>
COC1=C(OC)C=C2C(CC(C)(C)N=C2NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C17H18F7N3O3/c1-14(2)7-8-5-10(29-3)11(30-4)6-9(8)12(25-14)26-27-13(28)15(18,19)16(20,21)17(22,23)24/h5-6H,7H2,1-4H3,(H,25,26)(H,27,28)

>  <MOLECULAR_FORMULA>
C17H18F7N3O3

>  <AVERAGE_MASS>
445.338

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.123638593

>  <MOL_FILE>
MOL_FILE

$$$$
N'-(Benzenesulfonyl)-2,2,3,3,4,4,4-heptafluorobutanimidohydrazide
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5656   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.3606   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -2.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    3.9262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -3.5470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    4.7212   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    4.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -4.2564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    3.5103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    6.0789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    5.5162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    4.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    6.8739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    6.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    7.1063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    5.1004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    7.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
N'-(Benzenesulfonyl)-2,2,3,3,4,4,4-heptafluorobutanimidohydrazide

>  <INPUT>
DTXSID50896117

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896117

>  <PREFERRED_NAME>
N'-(Benzenesulfonyl)-2,2,3,3,4,4,4-heptafluorobutanimidohydrazide

>  <CASRN>
4454-57-3

>  <INCHIKEY>
ZRHFULOSEUETLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-(Benzenesulfonyl)-2,2,3,3,4,4,4-heptafluorobutanimidohydrazide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=N)NNS(=O)(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H8F7N3O2S/c11-8(12,9(13,14)10(15,16)17)7(18)19-20-23(21,22)6-4-2-1-3-5-6/h1-5,20H,(H2,18,19)

>  <MOLECULAR_FORMULA>
C10H8F7N3O2S

>  <AVERAGE_MASS>
367.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
367.022544825

>  <MOL_FILE>
MOL_FILE

$$$$
N'-Benzylidene-2,2,3,3,4,4,4-heptafluorobutanehydrazide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -2.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -2.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -4.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -4.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -4.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -5.8618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -6.5819   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -6.5819   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -8.0474   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -8.7675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466  -10.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973  -10.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443  -10.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215  -12.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685  -12.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192  -13.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
N'-Benzylidene-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <INPUT>
DTXSID50896051

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896051

>  <PREFERRED_NAME>
N'-Benzylidene-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <CASRN>
736-62-9

>  <INCHIKEY>
NIXAZLSKEGYCPS-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-Benzylidene-2,2,3,3,4,4,4-heptafluorobutanehydrazide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NN=CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H7F7N2O/c12-9(13,10(14,15)11(16,17)18)8(21)20-19-6-7-4-2-1-3-5-7/h1-6H,(H,20,21)

>  <MOLECULAR_FORMULA>
C11H7F7N2O

>  <AVERAGE_MASS>
316.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
316.044659994

>  <MOL_FILE>
MOL_FILE

$$$$
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-3-methoxybenzohydrazide
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.7747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.4052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.0977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    1.5494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    2.8724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    2.3241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    1.1442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    3.6471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    3.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    4.6244   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    2.4195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377    3.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    2.5029   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0092    4.7197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5836    3.2776   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9066    2.5982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781    1.2157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2295    3.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3010    4.8985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5525    2.6817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6240    5.6732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8754    3.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6955    7.1988   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9469    4.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0184    7.9735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-3-methoxybenzohydrazide

>  <INPUT>
DTXSID00896248

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896248

>  <PREFERRED_NAME>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-3-methoxybenzohydrazide

>  <CASRN>
1164461-08-8

>  <INCHIKEY>
KNTVPOWEBPJFKR-SOFGYWHQSA-N

>  <IUPAC_NAME>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-3-methoxybenzohydrazide

>  <SMILES>
COC1=CC(=CC=C1)C(=O)NN\C(C)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H13F7N2O3/c1-8(6-11(25)13(16,17)14(18,19)15(20,21)22)23-24-12(26)9-4-3-5-10(7-9)27-2/h3-7,23H,1-2H3,(H,24,26)/b8-6+

>  <MOLECULAR_FORMULA>
C15H13F7N2O3

>  <AVERAGE_MASS>
402.269

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
402.081439428

>  <MOL_FILE>
MOL_FILE

$$$$
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-4-nitrobenzohydrazide
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    1.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    1.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    3.0694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    3.1413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    3.1413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    4.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    4.6760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.6760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    6.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    6.9180   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.9180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    8.4527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    9.2320   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    9.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   10.7667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   11.5460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   10.8626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   13.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   13.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   13.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   15.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   15.3947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   16.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   17.7087   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   18.4881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   18.4881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
>  <Molecule Name>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-4-nitrobenzohydrazide

>  <INPUT>
DTXSID60896249

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896249

>  <PREFERRED_NAME>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-4-nitrobenzohydrazide

>  <CASRN>
203201-05-2

>  <INCHIKEY>
TZDXLQYBVHDLNK-VOTSOKGWSA-N

>  <IUPAC_NAME>
N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-4-nitrobenzohydrazide

>  <SMILES>
C\C(NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H10F7N3O4/c1-7(6-10(25)12(15,16)13(17,18)14(19,20)21)22-23-11(26)8-2-4-9(5-3-8)24(27)28/h2-6,22H,1H3,(H,23,26)/b7-6+

>  <MOLECULAR_FORMULA>
C14H10F7N3O4

>  <AVERAGE_MASS>
417.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.055952955

>  <MOL_FILE>
MOL_FILE

$$$$
N'-[(2Z)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    0.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.4272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    2.2116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    1.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.0284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    1.2063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    3.8452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    3.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    2.5509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    4.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    5.6924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    4.9635   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    7.3008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    3.5059   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    2.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    3.6064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    1.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -0.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -0.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -1.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
N'-[(2Z)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide

>  <INPUT>
DTXSID90896191

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896191

>  <PREFERRED_NAME>
N'-[(2Z)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide

>  <CASRN>
203200-76-4

>  <INCHIKEY>
CBPLYQHOYNDADX-FPLPWBNLSA-N

>  <IUPAC_NAME>
N'-[(2Z)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide

>  <SMILES>
C\C(NNC(=O)C1=CC=CC=C1)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H11F7N2O2/c1-8(22-23-11(25)9-5-3-2-4-6-9)7-10(24)12(15,16)13(17,18)14(19,20)21/h2-7,22H,1H3,(H,23,25)/b8-7-

>  <MOLECULAR_FORMULA>
C14H11F7N2O2

>  <AVERAGE_MASS>
372.243

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.070874743

>  <MOL_FILE>
MOL_FILE

$$$$
N'-[(2Z)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-4-oxododec-2-en-2-yl]benzohydrazide
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.2033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    3.0171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    2.4412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    3.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    3.2549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    2.0156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.6445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    4.0687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230    2.8293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    5.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    4.8824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    3.6430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    6.2720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756    5.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017    4.4568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    7.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9150    6.4973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6411    5.2580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1013    7.8869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544    7.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3938    6.5975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793    8.9135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    9.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580    9.0011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435   11.3297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    7.5489   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223    6.8354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9617    7.6491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    5.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8866    4.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576    4.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8115    3.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    3.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4218    2.4788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
N'-[(2Z)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-4-oxododec-2-en-2-yl]benzohydrazide

>  <INPUT>
DTXSID10896239

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896239

>  <PREFERRED_NAME>
N'-[(2Z)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-4-oxododec-2-en-2-yl]benzohydrazide

>  <CASRN>
203200-82-2

>  <INCHIKEY>
GTEXASFKPWBCFJ-FPLPWBNLSA-N

>  <IUPAC_NAME>
N'-[(2Z)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-4-oxododec-2-en-2-yl]benzohydrazide

>  <SMILES>
C\C(NNC(=O)C1=CC=CC=C1)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H11F17N2O2/c1-8(37-38-11(40)9-5-3-2-4-6-9)7-10(39)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-7,37H,1H3,(H,38,40)/b8-7-

>  <MOLECULAR_FORMULA>
C19H11F17N2O2

>  <AVERAGE_MASS>
622.282

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
622.054906373

>  <MOL_FILE>
MOL_FILE

$$$$
N'-[(4-Ethylphenyl)methylidene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.9266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -2.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -2.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -4.3898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -4.3141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -4.3141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -5.8531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -5.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -5.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -7.3164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -7.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -7.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -8.7797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -8.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -8.7040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298  -10.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300  -10.9620   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190  -10.9620   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433  -12.4252   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922  -13.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165  -14.6075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653  -15.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163  -15.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896  -16.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406  -16.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894  -17.5089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137  -18.9721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626  -19.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
N'-[(4-Ethylphenyl)methylidene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <INPUT>
DTXSID00896203

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896203

>  <PREFERRED_NAME>
N'-[(4-Ethylphenyl)methylidene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <CASRN>
445258-05-9

>  <INCHIKEY>
GIDNPWTXZXYTBY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-[(4-Ethylphenyl)methylidene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <SMILES>
CCC1=CC=C(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H11F13N2O/c1-2-8-3-5-9(6-4-8)7-30-31-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,2H2,1H3,(H,31,32)

>  <MOLECULAR_FORMULA>
C16H11F13N2O

>  <AVERAGE_MASS>
494.256

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
494.066379101

>  <MOL_FILE>
MOL_FILE

$$$$
N'-{[4-(Dimethylamino)phenyl]methylidene}-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.6144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    1.6144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.0843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    3.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    3.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    4.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.6987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    4.6987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    6.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    6.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    6.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    7.7108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    7.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.7830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    9.2529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    9.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    9.3252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   10.7951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   11.5782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   11.5782   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   13.1203   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   13.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   15.4336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   16.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   16.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   17.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   17.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   18.5299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   20.0721   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   20.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   20.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
N'-{[4-(Dimethylamino)phenyl]methylidene}-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <INPUT>
DTXSID90896232

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896232

>  <PREFERRED_NAME>
N'-{[4-(Dimethylamino)phenyl]methylidene}-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <CASRN>
328016-16-6

>  <INCHIKEY>
SRUIZVSPDIHICU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N'-{[4-(Dimethylamino)phenyl]methylidene}-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide

>  <SMILES>
CN(C)C1=CC=C(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H12F13N3O/c1-32(2)9-5-3-8(4-6-9)7-30-31-10(33)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,1-2H3,(H,31,33)

>  <MOLECULAR_FORMULA>
C16H12F13N3O

>  <AVERAGE_MASS>
509.271

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.077278137

>  <MOL_FILE>
MOL_FILE

$$$$
N,N',N''-(Phosphinylidynetris(oxyethane-2,1-diyl))tris(N-ethylheptadecafluorooctane-1-sulphonamide)
Actelion Java MolfileCreator 1.0

104103  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -1.2439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.3808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -0.6619   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.2367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -2.7616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.4793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    3.0926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.4679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.5562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.1995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.9370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    1.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    3.4121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -4.8500   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    2.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    4.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    4.2680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -3.4806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -5.5004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -6.0939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    3.0355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    5.6488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    5.1124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -6.9383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -6.0254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1137    3.8686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    6.4819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957    5.9683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095   -7.6002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -7.2579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    4.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    7.3377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9396    6.8242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780   -9.0381   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -7.1894   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837    8.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015    5.5803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1835    7.6801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5588   -9.7000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -9.6885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -8.4218   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -5.8086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8969  -10.9438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4147   -8.3191   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9396  -10.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026  -11.1264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -7.6002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -9.0837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -9.6657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -5.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7955   -8.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2777  -11.6057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3204  -11.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -8.8213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598  -10.3276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943  -10.9096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1649   -9.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6585  -12.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7012  -11.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382  -10.0651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135  -11.5943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562  -12.1535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5571  -10.3048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0394  -12.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0821  -12.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001  -11.3090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754  -12.8154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181  -13.3974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9379  -10.9667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4202  -13.5914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4629  -13.0094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620  -12.5529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373  -14.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800  -14.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3188  -11.6285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8010  -14.2532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8437  -13.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239  -13.7968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992  -15.3031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419  -15.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6996  -12.2790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1818  -14.9037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2245  -14.3217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857  -15.0406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610  -16.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923  -17.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0804  -12.9409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5512  -15.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6053  -15.0064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362  -16.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115  -17.8023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542  -18.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9206  -16.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4612  -13.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9861  -15.6683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734  -19.0576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981  -17.5284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161  -19.6167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  1  0  0  0  0
 45 49  2  0  0  0  0
 45 50  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 53  2  0  0  0  0
 47 54  2  0  0  0  0
 47 55  1  0  0  0  0
 48 56  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 55 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  0  0  0  0
 86 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
 92 96  1  0  0  0  0
 92 97  1  0  0  0  0
 92 98  1  0  0  0  0
 95 99  1  0  0  0  0
 95100  1  0  0  0  0
 95101  1  0  0  0  0
 98102  1  0  0  0  0
 98103  1  0  0  0  0
 98104  1  0  0  0  0
M  END
>  <Molecule Name>
N,N',N''-(Phosphinylidynetris(oxyethane-2,1-diyl))tris(N-ethylheptadecafluorooctane-1-sulphonamide)

>  <INPUT>
DTXSID40883819

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40883819

>  <PREFERRED_NAME>
N,N',N''-(Phosphinylidynetris(oxyethane-2,1-diyl))tris(N-ethylheptadecafluorooctane-1-sulphonamide)

>  <CASRN>
2250-98-8

>  <INCHIKEY>
IIDCKPVDJNZQHD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl} phosphate

>  <SMILES>
CCN(CCOP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H27F51N3O10PS3/c1-4-88(102(92,93)34(82,83)28(67,68)22(55,56)16(43,44)13(37,38)19(49,50)25(61,62)31(73,74)75)7-10-98-101(91,99-11-8-89(5-2)103(94,95)35(84,85)29(69,70)23(57,58)17(45,46)14(39,40)20(51,52)26(63,64)32(76,77)78)100-12-9-90(6-3)104(96,97)36(86,87)30(71,72)24(59,60)18(47,48)15(41,42)21(53,54)27(65,66)33(79,80)81/h4-12H2,1-3H3

>  <MOLECULAR_FORMULA>
C36H27F51N3O10PS3

>  <AVERAGE_MASS>
1757.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1756.978180914

>  <MOL_FILE>
MOL_FILE

$$$$
N,N',N''-(Phosphoryltris(oxyethylene))tris(N-ethyl-perfluoroheptane-1-sulphonamide)
Actelion Java MolfileCreator 1.0

 95 94  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    1.3540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.2077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.6953   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    0.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.1104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    2.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.4148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.5858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.5977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.8179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.3782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    2.3787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    0.1830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    3.7328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    1.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    3.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702   -0.5123   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    4.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    1.9640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.9645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -1.7200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631    0.8417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243   -1.2077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.7569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    5.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    4.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678    2.1957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4783   -0.4148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    6.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    3.5498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    5.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607    3.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8323   -1.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489    4.3427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6613    6.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    6.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    4.9038   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1864   -0.3172   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7583    6.2579   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    4.9770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5404   -1.0125   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2596    1.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1123    5.5625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    7.0508   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5512    7.6119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    6.3311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8451   -2.2201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3333    0.3416   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8945   -1.7078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6136    2.0372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3435    8.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9052    6.9166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3441    8.9660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1991   -2.9155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6874   -0.3538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2485   -2.4153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1364    9.7589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6981    8.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1370   10.3200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5532   -3.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0414   -1.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6025   -3.1106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294   11.1129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4911    9.6125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9299   11.6740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3954   -1.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8950   -4.3183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9566   -3.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7223   12.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2840   10.9787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7228   13.0281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7373   -2.4519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2613   -5.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3106   -4.5013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0769   12.3328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5152   13.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5157   14.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1035   -3.1472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6153   -5.7089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6647   -5.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8698   13.6868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3081   15.1750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3086   15.7362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4576   -3.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9693   -6.4043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0187   -5.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1016   17.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1010   16.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6627   15.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8116   -4.5379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3234   -7.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3728   -6.5872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  2  0  0  0  0
 44 51  2  0  0  0  0
 44 52  1  0  0  0  0
 45 53  1  0  0  0  0
 48 54  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 52 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  0  0  0  0
 74 80  1  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  0  0  0  0
 80 84  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 83 87  1  0  0  0  0
 83 88  1  0  0  0  0
 83 89  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  0  0  0  0
 86 92  1  0  0  0  0
 89 93  1  0  0  0  0
 89 94  1  0  0  0  0
 89 95  1  0  0  0  0
M  END
>  <Molecule Name>
N,N',N''-(Phosphoryltris(oxyethylene))tris(N-ethyl-perfluoroheptane-1-sulphonamide)

>  <INPUT>
DTXSID50880576

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880576

>  <PREFERRED_NAME>
N,N',N''-(Phosphoryltris(oxyethylene))tris(N-ethyl-perfluoroheptane-1-sulphonamide)

>  <CASRN>
67939-94-0

>  <INCHIKEY>
DPBVCOWHHLIHJN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl} phosphate

>  <SMILES>
CCN(CCOP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C33H27F45N3O10PS3/c1-4-79(93(83,84)31(73,74)25(58,59)19(46,47)13(34,35)16(40,41)22(52,53)28(64,65)66)7-10-89-92(82,90-11-8-80(5-2)94(85,86)32(75,76)26(60,61)20(48,49)14(36,37)17(42,43)23(54,55)29(67,68)69)91-12-9-81(6-3)95(87,88)33(77,78)27(62,63)21(50,51)15(38,39)18(44,45)24(56,57)30(70,71)72/h4-12H2,1-3H3

>  <MOLECULAR_FORMULA>
C33H27F45N3O10PS3

>  <AVERAGE_MASS>
1607.67

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1606.987761936

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(3,4-Dioxocyclobut-1-ene-1,2-diyl)bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide)
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.6980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.3592   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.2122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    1.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.4286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.9102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    2.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.4653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -3.1224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -3.6367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    4.1142   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.5796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -0.9551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.8408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -4.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -4.8489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    4.9102   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    1.6530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -6.0612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -4.0653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -5.5469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    6.2693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    3.6979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    5.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    7.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530    4.4938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    6.5020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183    7.8611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4122    5.2897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9754    7.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    8.6448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7713    6.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3346    8.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6938    8.8775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6366    9.4407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1305    6.8693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(3,4-Dioxocyclobut-1-ene-1,2-diyl)bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide)

>  <INPUT>
DTXSID20896285

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896285

>  <PREFERRED_NAME>
N,N'-(3,4-Dioxocyclobut-1-ene-1,2-diyl)bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide)

>  <CASRN>
1234571-87-9

>  <INCHIKEY>
SDZMKQKEKPKKLS-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(3,4-Dioxocyclobut-1-ene-1,2-diyl)bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC1=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1=O

>  <INCHI_STRING>
InChI=1S/C12H2F18N2O6S2/c13-5(14,9(21,22)23)7(17,18)11(27,28)39(35,36)31-1-2(4(34)3(1)33)32-40(37,38)12(29,30)8(19,20)6(15,16)10(24,25)26/h31-32H

>  <MOLECULAR_FORMULA>
C12H2F18N2O6S2

>  <AVERAGE_MASS>
676.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
675.906685074

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}-1,3-phenylene)diacetamide
Actelion Java MolfileCreator 1.0

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.4565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -1.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -3.6914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -3.5282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -4.9721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -2.6116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -4.9847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -5.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -5.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -3.7919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.6950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -6.4411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -4.7838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -5.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -7.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -7.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.0502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -2.8753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.3641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -4.5829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -6.2402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -3.1766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -5.0851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -3.4277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -6.4914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -8.1487   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -7.9855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -7.7972   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -7.3828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -9.2536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -5.7757   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918   -8.1613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -9.8689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883  -10.0321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  2  0  0  0  0
 20 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}-1,3-phenylene)diacetamide

>  <INPUT>
DTXSID20896745

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896745

>  <PREFERRED_NAME>
N,N'-(5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}-1,3-phenylene)diacetamide

>  <CASRN>
150225-65-3

>  <INCHIKEY>
NPGWPCYQBUMSNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(5-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}-1,3-phenylene)diacetamide

>  <SMILES>
CC(=O)NC1=CC(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=CC(NC(C)=O)=C1

>  <INCHI_STRING>
InChI=1S/C19H11F17N2O3/c1-6(39)37-8-3-9(38-7(2)40)5-10(4-8)41-12(15(22,23)24)11(13(20,16(25,26)27)17(28,29)30)14(21,18(31,32)33)19(34,35)36/h3-5H,1-2H3,(H,37,39)(H,38,40)

>  <MOLECULAR_FORMULA>
C19H11F17N2O3

>  <AVERAGE_MASS>
638.281

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
638.049820993

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(Methylenedi-1,4-phenylene)bis(perfluorobutanamide)
Actelion Java MolfileCreator 1.0

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    0.4992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.2463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    1.0982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    3.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    3.1947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.0466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    4.4926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    4.1432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    5.7405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    3.5691   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    4.5175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    3.9435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    6.1149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    4.8919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    7.0633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    6.4893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487    7.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6715    6.8637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8196    7.8121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    5.4160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    7.2380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    4.8420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2298    5.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526    5.2164   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6400    3.7688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421    2.9701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9628    3.1947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5368    4.6673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390    1.8719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2856    2.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8596    4.0932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5618    1.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6084    2.0466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1824    3.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8846    0.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9312    1.4726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(Methylenedi-1,4-phenylene)bis(perfluorobutanamide)

>  <INPUT>
DTXSID00897472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897472

>  <PREFERRED_NAME>
N,N'-(Methylenedi-1,4-phenylene)bis(perfluorobutanamide)

>  <CASRN>
124232-75-3

>  <INCHIKEY>
FMMYORNQKAYREA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-[Methylenedi(4,1-phenylene)]bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(CC2=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C2)C=C1

>  <INCHI_STRING>
InChI=1S/C21H12F14N2O2/c22-16(23,18(26,27)20(30,31)32)14(38)36-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)37-15(39)17(24,25)19(28,29)21(33,34)35/h1-8H,9H2,(H,36,38)(H,37,39)

>  <MOLECULAR_FORMULA>
C21H12F14N2O2

>  <AVERAGE_MASS>
590.317

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
590.067521916

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(Phosphinicobis(oxyethylene))bis(N-ethyltridecafluorohexanesulphonamide)
Actelion Java MolfileCreator 1.0

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.2368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.3617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.6581   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.8510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -2.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    0.1816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    2.2240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.7021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -2.7574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    3.0751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.4652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    2.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -4.1871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    1.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    3.9261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    3.4042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -4.8339   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    2.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    4.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    4.2552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -3.4722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -5.4807   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -6.0594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    3.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    5.6282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    5.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736   -6.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    6.4679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    3.8580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    5.9459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -7.5799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147   -9.0097   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4763   -9.6791   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778   -9.6564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409  -10.9046   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3274   -8.3061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8493  -10.3259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459  -11.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2026  -11.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -8.9529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2224  -10.9841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5756  -12.2209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0734   -9.6111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5954  -11.6535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9486  -12.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4351  -10.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9684  -12.3117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3216  -13.5372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8194  -10.9387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3414  -12.9698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6946  -14.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1811  -11.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7144  -13.6166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5654  -12.2436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0676  -14.8535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0874  -14.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(Phosphinicobis(oxyethylene))bis(N-ethyltridecafluorohexanesulphonamide)

>  <INPUT>
DTXSID3070886

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3070886

>  <PREFERRED_NAME>
N,N'-(Phosphinicobis(oxyethylene))bis(N-ethyltridecafluorohexanesulphonamide)

>  <CASRN>
67939-92-8

>  <INCHIKEY>
UKMBKFIROBWXCF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis{2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl} hydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H19F26N2O8PS2/c1-3-47(58(51,52)19(43,44)15(33,34)11(25,26)9(21,22)13(29,30)17(37,38)39)5-7-55-57(49,50)56-8-6-48(4-2)59(53,54)20(45,46)16(35,36)12(27,28)10(23,24)14(31,32)18(40,41)42/h3-8H2,1-2H3,(H,49,50)

>  <MOLECULAR_FORMULA>
C20H19F26N2O8PS2

>  <AVERAGE_MASS>
1004.43

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1003.990527164

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(Propane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.7042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    0.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.9063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.4085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -2.6105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -2.1006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -0.7528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -3.3026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -2.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -4.2133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -2.0034   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -2.7077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4343   -1.9184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7821   -2.6227   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1298   -1.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2027   -0.2671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4776   -2.5255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2668   -1.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7733   -3.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8253   -3.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6267   -1.8820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1211   -4.4318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1731   -3.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5209   -4.6261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9745   -2.5862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4810   -5.1361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(Propane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <INPUT>
DTXSID20896720

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896720

>  <PREFERRED_NAME>
N,N'-(Propane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <CASRN>
133911-24-7

>  <INCHIKEY>
HGSDUSCXQFLBKU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Propane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
CC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H8F14N2O2/c1-3(27-5(29)7(14,15)9(18,19)11(23,24)25)2-26-4(28)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3,(H,26,28)(H,27,29)

>  <MOLECULAR_FORMULA>
C11H8F14N2O2

>  <AVERAGE_MASS>
466.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.036221788

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-(Propane-1,3-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide)
Actelion Java MolfileCreator 1.0

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.8139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.6279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    3.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    2.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    3.8317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    1.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    3.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    4.6457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    2.0160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    4.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    5.4596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    4.8836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    6.2735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    3.6439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778    5.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    7.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040    4.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    6.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    8.1143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1571    5.7852   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3968    6.5991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365    5.8728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    6.6868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1159    5.9605   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3555    6.7744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2804    8.3772   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5952    6.0481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3090    7.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813    4.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8349    5.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5612    6.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0210    4.0822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0746    4.5956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8009    5.9855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2606    3.3559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3143    3.8693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0405    5.2593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5003    2.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5539    3.1430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2802    4.5330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7400    1.9033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936    2.4168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5199    3.8067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9797    1.1771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0333    1.6905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2730    0.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7471    3.0804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2194    0.4508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-(Propane-1,3-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide)

>  <INPUT>
DTXSID80896726

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896726

>  <PREFERRED_NAME>
N,N'-(Propane-1,3-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide)

>  <CASRN>
29680-98-6

>  <INCHIKEY>
DVEYKCZOFBIPNL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Propane-1,3-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19H8F30N2O2/c20-6(21,8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)46)4(52)50-2-1-3-51-5(53)7(22,23)9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(47,48)49/h1-3H2,(H,50,52)(H,51,53)

>  <MOLECULAR_FORMULA>
C19H8F30N2O2

>  <AVERAGE_MASS>
866.237

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
866.010672396

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-1,2-Ethanediylbis(2,2,3,3,4,4,4-heptafluorobutanamide)
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    2.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    3.0190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    3.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    1.2026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    3.2570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.8604   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    2.5304   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    3.3447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    2.6181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213    3.4324   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    2.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0863    1.2527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4016    3.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1282    2.2799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5874    4.9105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6418    4.3343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3683    3.0941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    5.7248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819    5.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1221    5.9628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085    3.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    6.5390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-1,2-Ethanediylbis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <INPUT>
DTXSID10325413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10325413

>  <PREFERRED_NAME>
N,N'-1,2-Ethanediylbis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <CASRN>
86273-64-5

>  <INCHIKEY>
ZZYRMCDLVWNXGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Ethane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F14N2O2/c11-5(12,7(15,16)9(19,20)21)3(27)25-1-2-26-4(28)6(13,14)8(17,18)10(22,23)24/h1-2H2,(H,25,27)(H,26,28)

>  <MOLECULAR_FORMULA>
C10H6F14N2O2

>  <AVERAGE_MASS>
452.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
452.020571723

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-1,3-Phenylenebis(perfluorobutanamide)
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -0.7041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -1.4082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.6670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.9270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -2.6311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.1241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -3.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -2.3470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -4.3729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -5.5958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -4.2987   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -2.9276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -1.5564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.8535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.1853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -1.4823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.1859   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -0.1112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.5570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    3.9282   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.2123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    1.1982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    4.2864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    1.2723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    2.7794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    4.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    2.8535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-1,3-Phenylenebis(perfluorobutanamide)

>  <INPUT>
DTXSID90897067

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897067

>  <PREFERRED_NAME>
N,N'-1,3-Phenylenebis(perfluorobutanamide)

>  <CASRN>
524726-48-5

>  <INCHIKEY>
DXAPKYLFBXPQRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(1,3-Phenylene)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H6F14N2O2/c15-9(16,11(19,20)13(23,24)25)7(31)29-5-2-1-3-6(4-5)30-8(32)10(17,18)12(21,22)14(26,27)28/h1-4H,(H,29,31)(H,30,32)

>  <MOLECULAR_FORMULA>
C14H6F14N2O2

>  <AVERAGE_MASS>
500.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.020571723

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-1,4-Phenylenebis(perfluorobutanamide)
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -2.6610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.7841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.7344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -0.2614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -3.0649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -2.5422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -3.9203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.4968   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -1.9007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446   -3.2788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -0.8553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177   -3.6827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819   -2.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1549   -3.0412   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3073   -1.9958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0578   -0.4752   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7803   -2.3997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3764   -3.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3268   -0.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2653   -2.8036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8614   -4.1341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8117   -1.3186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7502   -3.2075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3463   -4.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2967   -1.7344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2233   -3.6114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-1,4-Phenylenebis(perfluorobutanamide)

>  <INPUT>
DTXSID80897172

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897172

>  <PREFERRED_NAME>
N,N'-1,4-Phenylenebis(perfluorobutanamide)

>  <CASRN>
524726-49-6

>  <INCHIKEY>
IHIMECRMQYQKJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(1,4-Phenylene)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H6F14N2O2/c15-9(16,11(19,20)13(23,24)25)7(31)29-5-1-2-6(4-3-5)30-8(32)10(17,18)12(21,22)14(26,27)28/h1-4H,(H,29,31)(H,30,32)

>  <MOLECULAR_FORMULA>
C14H6F14N2O2

>  <AVERAGE_MASS>
500.192

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.020571723

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.4696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    1.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -1.5612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -1.0408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.3608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.4950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.8150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.2620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -0.5077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -1.8785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -3.2112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.7742   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -1.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    0.0508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698   -0.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   -1.6120   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437   -2.0943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499   -3.4524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -1.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    0.0381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7841   -2.3354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3172   -0.1142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2311   -1.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287    1.2566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    0.8631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7288    1.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7415    0.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153    2.4370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine

>  <INPUT>
DTXSID00897018

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897018

>  <PREFERRED_NAME>
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine

>  <CASRN>
149981-59-9

>  <INCHIKEY>
FLHPCAVTMZPEEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Propane-1,3-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F14N2O2/c12-6(13,8(16,17)10(20,21)22)4(28)26-2-1-3-27-5(29)7(14,15)9(18,19)11(23,24)25/h1-3H2,(H,26,28)(H,27,29)

>  <MOLECULAR_FORMULA>
C11H8F14N2O2

>  <AVERAGE_MASS>
466.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.036221788

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorobutanoyl)1,4-butanediamine
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    3.1799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    1.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    1.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    3.2545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    0.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    3.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    1.8260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.5962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.1923   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    3.2793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    4.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461    4.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    6.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    6.1735   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4279    7.5399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205    8.9187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8688    7.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    9.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    6.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3097    7.7014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2351    9.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2351    6.2605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506    7.7759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    6.3350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    9.3659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    7.8504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorobutanoyl)1,4-butanediamine

>  <INPUT>
DTXSID90897022

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897022

>  <PREFERRED_NAME>
N,N'-bis(Perfluorobutanoyl)1,4-butanediamine

>  <CASRN>
2967-59-1

>  <INCHIKEY>
AHAQXHMPHGIPBT-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Butane-1,4-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-3-1-2-4-28-6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2,(H,27,29)(H,28,30)

>  <MOLECULAR_FORMULA>
C12H10F14N2O2

>  <AVERAGE_MASS>
480.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
480.051871852

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorobutanoyl)1,5-pentanediamine
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    2.7389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    2.1812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    0.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    2.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.0372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.2641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.7436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -2.1812   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0620   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.6445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680    0.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -0.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4971    0.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240   -0.4214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    0.3966   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766    1.9829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1036    2.8009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010    2.8009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2198    4.1765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    1.5739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    3.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    4.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    2.3795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    4.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    3.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685    5.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    5.2424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorobutanoyl)1,5-pentanediamine

>  <INPUT>
DTXSID30897021

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897021

>  <PREFERRED_NAME>
N,N'-bis(Perfluorobutanoyl)1,5-pentanediamine

>  <CASRN>
1814-80-8

>  <INCHIKEY>
HSZXWSFEBIXCLM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Pentane-1,5-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F14N2O2/c14-8(15,10(18,19)12(22,23)24)6(30)28-4-2-1-3-5-29-7(31)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,30)(H,29,31)

>  <MOLECULAR_FORMULA>
C13H12F14N2O2

>  <AVERAGE_MASS>
494.229

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
494.067521916

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorobutanoyl)1,6-hexanediamine
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    3.1839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    1.6666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.6666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.2585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.3109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    3.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.8283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    0.5970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    3.1964   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    3.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    4.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    4.7386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    6.0942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    6.1813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4049    7.5494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8352    7.6364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5566    9.0045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7481   10.3851   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993    9.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   10.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246    7.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4420    9.1662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3674   10.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3674    7.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847    9.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101    7.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101   10.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3274    9.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorobutanoyl)1,6-hexanediamine

>  <INPUT>
DTXSID10897029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897029

>  <PREFERRED_NAME>
N,N'-bis(Perfluorobutanoyl)1,6-hexanediamine

>  <CASRN>
123665-83-8

>  <INCHIKEY>
PFBTUZNXHWKDNA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Hexane-1,6-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F14N2O2/c15-9(16,11(19,20)13(23,24)25)7(31)29-5-3-1-2-4-6-30-8(32)10(17,18)12(21,22)14(26,27)28/h1-6H2,(H,29,31)(H,30,32)

>  <MOLECULAR_FORMULA>
C14H14F14N2O2

>  <AVERAGE_MASS>
508.256

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
508.083171981

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorononanoyl)1,12-dodecandiamine
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    3.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.6701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.6701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    3.2653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.2243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.7448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    3.3401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.2991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    3.4149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    1.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    3.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    1.9692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.5234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    3.5644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871    2.0439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    0.6107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    3.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328    2.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    0.6855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    3.7140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    2.2060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764    0.9721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764    3.5769   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    3.6641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3450    5.0351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7907    5.1223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5136    6.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9593    6.5805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6822    7.9514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1030    8.0262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8258    9.3972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2715    9.4844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9944   10.8553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   10.9426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1505   12.3135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5962   12.4008   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3191   13.7717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5090   15.1551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7523   13.8589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6776   15.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6776   12.4132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1981   13.9337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1233   15.5165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1233   12.4880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6313   14.0085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5565   15.6038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5565   12.5628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0770   14.0833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0022   15.6786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0022   12.6376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.5227   14.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4480   15.7533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4480   12.7123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.9685   14.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8937   15.8281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.8937   12.7871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.4142   14.3076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3394   15.9029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.3394   12.8619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.8599   14.3824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7851   12.9367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.7851   15.9777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.3056   14.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorononanoyl)1,12-dodecandiamine

>  <INPUT>
DTXSID80897152

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897152

>  <PREFERRED_NAME>
N,N'-bis(Perfluorononanoyl)1,12-dodecandiamine

>  <CASRN>
204922-38-3

>  <INCHIKEY>
RYMJFSVRYUFPPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Dodecane-1,12-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H26F34N2O2/c31-15(32,17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61)13(67)65-11-9-7-5-3-1-2-4-6-8-10-12-66-14(68)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64/h1-12H2,(H,65,67)(H,66,68)

>  <MOLECULAR_FORMULA>
C30H26F34N2O2

>  <AVERAGE_MASS>
1092.496

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1092.145135627

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorononanoyl)1,2-ethanediamine
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.3953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    2.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.2249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    0.6788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    2.0741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.5657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.2822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.7542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.6411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.9987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -2.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.0880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387   -2.1998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -3.4442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678   -0.8045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832   -2.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535   -4.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997   -1.5336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4276   -3.6453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -4.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441   -2.2501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6721   -4.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5966   -5.8200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9165   -3.5448   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1609   -4.2613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3802   -3.4316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6247   -4.1481   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8691   -3.3185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937   -1.7095   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1136   -4.0350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8301   -2.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2965   -5.2795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3580   -4.7641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0745   -3.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5284   -6.0085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6025   -5.4806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -4.0853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7854   -6.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8469   -6.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5760   -4.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0298   -7.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0914   -6.9261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8078   -5.5309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2617   -8.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3358   -7.6426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0523   -6.2474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5187   -8.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5802   -8.3717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3093   -6.9764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7632   -9.6162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8121   -9.0882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9825  -10.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412   -7.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0566   -9.8047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorononanoyl)1,2-ethanediamine

>  <INPUT>
DTXSID60897251

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897251

>  <PREFERRED_NAME>
N,N'-bis(Perfluorononanoyl)1,2-ethanediamine

>  <CASRN>
97005-61-3

>  <INCHIKEY>
ZCIGXLUYTDHBRN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Ethane-1,2-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H6F34N2O2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)3(57)55-1-2-56-4(58)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-2H2,(H,55,57)(H,56,58)

>  <MOLECULAR_FORMULA>
C20H6F34N2O2

>  <AVERAGE_MASS>
952.226

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
951.988634983

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorononanoyl)1,6-hexanediamine
Actelion Java MolfileCreator 1.0

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    3.1914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.6705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.6705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    3.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    1.7453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    3.3410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.2992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    1.8201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    3.4158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    0.3740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.8949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    3.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432    1.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    0.5236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    3.5654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.6109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    3.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354    2.1193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606    0.6856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606    3.7150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690    2.2065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    0.9724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1921    3.5778   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257    3.6651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488    5.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7824    5.1237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    6.4825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9266    6.5698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6497    7.9411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0833    8.0283   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8063    9.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9960   10.7834   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2400    9.4869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   11.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652    8.0408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6861    9.5617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6113   11.1449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6113    8.1156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1322    9.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0574   11.2322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0574    8.1904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5783    9.7113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5035   11.3070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5035    8.2652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0244    9.7861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9496   11.3818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9496    8.3400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.4580    9.8609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3832   11.4566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.3832    8.4148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9041    9.9357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8293   11.5314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8293    8.4896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3502   10.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2754    8.5644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2754   11.6062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7963   10.0853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorononanoyl)1,6-hexanediamine

>  <INPUT>
DTXSID60897054

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897054

>  <PREFERRED_NAME>
N,N'-bis(Perfluorononanoyl)1,6-hexanediamine

>  <CASRN>
174495-83-1

>  <INCHIKEY>
ITKZNLZORZOOLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Hexane-1,6-diyl)bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H14F34N2O2/c25-9(26,11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)7(61)59-5-3-1-2-4-6-60-8(62)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-6H2,(H,59,61)(H,60,62)

>  <MOLECULAR_FORMULA>
C24H14F34N2O2

>  <AVERAGE_MASS>
1008.334

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1008.051235241

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine
Actelion Java MolfileCreator 1.0

 56 56  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.3064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.7334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.5555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -1.0543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -3.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -3.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.3034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -4.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -5.0537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.5525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -5.6496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -6.3028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -4.8016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -6.8873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -7.5405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -6.0392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -8.1364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -8.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -7.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -9.3855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263  -10.6346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -9.3167   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829  -10.5658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268  -10.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234  -11.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -9.1104   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800  -11.7462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766  -13.0640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -9.0417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205  -12.9953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886  -10.2908   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115   -7.6551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492   -8.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -6.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647   -6.2684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138   -6.9560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781   -5.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8179   -4.8818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   -5.5694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4313   -4.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -3.4952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317   -4.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960   -2.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472   -2.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3963   -2.7847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606   -1.2491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   -0.7220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0839   -1.4439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    0.1375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5339    0.6647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    1.5127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7830   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2100    2.0513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine

>  <INPUT>
DTXSID20897474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897474

>  <PREFERRED_NAME>
N,N'-bis(Perfluorooctanoyl)-1,2-cyclohexanediamine

>  <CASRN>
305848-92-4

>  <INCHIKEY>
XXSCNRBBJCKWNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-[Cyclohexane-1,2-diylbis(azanediyl)]bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-ol)

>  <SMILES>
OC(NC1CCCCC1NC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H16F30N2O2/c23-9(24,11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)7(55)53-5-3-1-2-4-6(5)54-8(56)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h5-8,53-56H,1-4H2

>  <MOLECULAR_FORMULA>
C22H16F30N2O2

>  <AVERAGE_MASS>
910.334

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
910.073272653

>  <MOL_FILE>
MOL_FILE

$$$$
N,N'-bis(Perfluoropentanoyl)1,2-ethanediamine
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    3.2597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.2240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.3110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    3.3344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    3.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.9036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    0.6719   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    3.2722   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    3.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    4.7154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658    4.8025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.1711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    7.5521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182    6.2582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436    7.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436    4.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5615    6.3328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868    7.9129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868    4.8896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047    6.4075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9301    8.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9301    4.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479    6.4821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    5.0389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    8.0747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8912    6.5568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N,N'-bis(Perfluoropentanoyl)1,2-ethanediamine

>  <INPUT>
DTXSID60897034

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897034

>  <PREFERRED_NAME>
N,N'-bis(Perfluoropentanoyl)1,2-ethanediamine

>  <CASRN>
119403-53-1

>  <INCHIKEY>
QVRJRHUMFTVYEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N'-(Ethane-1,2-diyl)bis(2,2,3,3,4,4,5,5,5-nonafluoropentanamide)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F18N2O2/c13-5(14,7(17,18)9(21,22)11(25,26)27)3(33)31-1-2-32-4(34)6(15,16)8(19,20)10(23,24)12(28,29)30/h1-2H2,(H,31,33)(H,32,34)

>  <MOLECULAR_FORMULA>
C12H6F18N2O2

>  <AVERAGE_MASS>
552.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
552.014184375

>  <MOL_FILE>
MOL_FILE

$$$$
N,N,1,1-Tetramethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silanamine
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4127   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -2.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    3.8971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    3.9702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    3.9702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    5.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    5.5290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    5.5290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    7.0148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    7.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    7.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    8.5736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   10.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    8.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    8.6467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
N,N,1,1-Tetramethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silanamine

>  <INPUT>
DTXSID00895337

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895337

>  <PREFERRED_NAME>
N,N,1,1-Tetramethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silanamine

>  <CASRN>
1221157-07-8

>  <INCHIKEY>
NPQMDAVNEUDJNS-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N,1,1-Tetramethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silanamine

>  <SMILES>
CN(C)[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H16F9NSi/c1-20(2)21(3,4)6-5-7(11,12)8(13,14)9(15,16)10(17,18)19/h5-6H2,1-4H3

>  <MOLECULAR_FORMULA>
C10H16F9NSi

>  <AVERAGE_MASS>
349.316

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.090829521

>  <MOL_FILE>
MOL_FILE

$$$$
N,N,N',N',1-Pentamethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanediamine
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.7044   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.3717   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    0.8033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -1.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.1379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    2.7434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.4459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.3851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    3.1883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    4.5600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.9649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.9916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    5.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    2.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    4.7948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    6.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    3.5714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    5.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    6.9698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    4.3747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    6.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    7.7731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    5.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    7.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7133    8.0079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    8.5763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1942    5.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N,N,N',N',1-Pentamethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanediamine

>  <INPUT>
DTXSID60895555

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895555

>  <PREFERRED_NAME>
N,N,N',N',1-Pentamethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanediamine

>  <CASRN>
879881-65-9

>  <INCHIKEY>
NTTVPRMNUJGUJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N,N',N',1-Pentamethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanediamine

>  <SMILES>
CN(C)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C)C

>  <INCHI_STRING>
InChI=1S/C13H19F13N2Si/c1-27(2)29(5,28(3)4)7-6-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H2,1-5H3

>  <MOLECULAR_FORMULA>
C13H19F13N2Si

>  <AVERAGE_MASS>
478.373

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.110991274

>  <MOL_FILE>
MOL_FILE

$$$$
N,N,N',N',N'',N''-Hexamethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silanetriamine
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.7076   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    1.3780   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -1.2291   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.0993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.1478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    2.9672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -2.4581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.9367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.4221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.1850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    1.6015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    2.4085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    1.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    3.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    3.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    2.5078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    3.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6035    4.1341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    2.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    4.6928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
N,N,N',N',N'',N''-Hexamethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silanetriamine

>  <INPUT>
DTXSID40692943

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40692943

>  <PREFERRED_NAME>
N,N,N',N',N'',N''-Hexamethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silanetriamine

>  <CASRN>
186599-46-2

>  <INCHIKEY>
SGBXYLYVROEUTD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N,N',N',N'',N''-Hexamethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silanetriamine

>  <SMILES>
CN(C)[Si](N(C)C)(N(C)C)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H22F9N3Si/c1-22(2)25(23(3)4,24(5)6)12(20,21)11(18,19)9(13,14)7-8-10(15,16)17/h7-8H2,1-6H3

>  <MOLECULAR_FORMULA>
C12H22F9N3Si

>  <AVERAGE_MASS>
407.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.143927722

>  <MOL_FILE>
MOL_FILE

$$$$
N,N,N,-Triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.3687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -1.2207   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.8015   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.7152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.6535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -1.9359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.8878   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.3440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -0.0617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -2.6511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -2.1332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.6893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    2.2565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.3329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -3.3539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -2.8360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    0.9864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    3.6252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -3.5389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -1.4673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -4.0568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  1  10   1
M  END
>  <Molecule Name>
N,N,N,-Triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID30880236

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880236

>  <PREFERRED_NAME>
N,N,N,-Triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

>  <CASRN>
25628-08-4

>  <INCHIKEY>
YHJYQOPSLSJYOP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N,N-Triethyl-1-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]ethan-1-aminium

>  <SMILES>
CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1

>  <MOLECULAR_FORMULA>
C12H19F9NO3S

>  <AVERAGE_MASS>
428.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
428.093644537

>  <MOL_FILE>
MOL_FILE

$$$$
N,N,N-Trimethyl-3-(carboxymethyl(perfluorooctylsulfonyl)amino)-1-propanaminium
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.6949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.2069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.7924   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.3531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.3528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    2.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.7063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.3288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    3.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    3.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    2.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.0594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -2.0236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -2.0236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    4.7055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    4.8518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    3.3524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    5.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    5.4979   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    6.2049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    4.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    6.7657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    6.2903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    6.8510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    4.2910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    7.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    6.0587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    8.1189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    8.9112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    7.4240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    9.4720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   10.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    8.7649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   10.8251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   12.1783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   11.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145   10.1181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  CHG  2  17  -1  22   1
M  END
>  <Molecule Name>
N,N,N-Trimethyl-3-(carboxymethyl(perfluorooctylsulfonyl)amino)-1-propanaminium

>  <INPUT>
DTXSID3071430

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071430

>  <PREFERRED_NAME>
N,N,N-Trimethyl-3-(carboxymethyl(perfluorooctylsulfonyl)amino)-1-propanaminium

>  <CASRN>
68318-36-5

>  <INCHIKEY>
HBCIQEOSBTUVDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
{(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)[3-(trimethylazaniumyl)propyl]amino}acetate

>  <SMILES>
C[N+](C)(C)CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H17F17N2O4S/c1-35(2,3)6-4-5-34(7-8(36)37)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h4-7H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H17F17N2O4S

>  <AVERAGE_MASS>
656.35

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
656.06375698

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Bis(2-hydroxyethyl)-4-[[4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-penten-1-yl]oxy]benzenesulfonamide
Actelion Java MolfileCreator 1.0

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.1699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.0849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.6349   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    2.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    2.5055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.9959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -1.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    4.0767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    4.1404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -3.3760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -3.3123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    4.8835   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    5.0109   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -3.9281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -5.3082   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -5.9239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -7.3041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -5.1171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -8.1109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -7.8561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -6.2212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -4.3102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -9.0451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -7.0917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -8.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -6.7945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -9.2999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055  -10.5314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -7.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -5.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -5.7328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616  -10.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -7.9410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -9.8520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014  -11.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -9.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123  -11.6355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657  -10.9561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -8.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767  -10.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712  -10.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082  -12.1876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192  -12.7396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Bis(2-hydroxyethyl)-4-[[4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-penten-1-yl]oxy]benzenesulfonamide

>  <INPUT>
DTXSID10881064

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10881064

>  <PREFERRED_NAME>
N,N-Bis(2-hydroxyethyl)-4-[[4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-penten-1-yl]oxy]benzenesulfonamide

>  <CASRN>
93819-97-7

>  <INCHIKEY>
HAONZHJETGCXMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Bis(2-hydroxyethyl)-4-{[1,1,1,5,5,6,6,6-octafluoro-4-(pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxy}benzene-1-sulfonamide

>  <SMILES>
OCCN(CCO)S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C20H14F19NO5S/c21-14(22,23)11(13(18(31,32)33,16(27,28)19(34,35)36)17(29,30)20(37,38)39)12(15(24,25)26)45-9-1-3-10(4-2-9)46(43,44)40(5-7-41)6-8-42/h1-4,41-42H,5-8H2

>  <MOLECULAR_FORMULA>
C20H14F19NO5S

>  <AVERAGE_MASS>
741.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
741.028928826

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Bis(2-hydroxyethyl)perfluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.2189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    1.3666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.8003   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.7018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    2.3762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    0.6649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -1.4036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    0.8865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    3.1765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -2.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -2.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.1724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    4.7525   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -0.7387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -3.3243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -2.8072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.5089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -1.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -4.0260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Bis(2-hydroxyethyl)perfluorobutanesulfonamide

>  <INPUT>
DTXSID50188029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50188029

>  <PREFERRED_NAME>
N,N-Bis(2-hydroxyethyl)perfluorobutanesulfonamide

>  <CASRN>
34455-00-0

>  <INCHIKEY>
XYQNMGJZDSSVRP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulfonamide

>  <SMILES>
OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F9NO4S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2

>  <MOLECULAR_FORMULA>
C8H10F9NO4S

>  <AVERAGE_MASS>
387.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.018682447

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dibutyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.0172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.8688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    0.7097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -0.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    2.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    1.0645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    2.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557    1.4193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    0.3903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234    2.8741   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374    3.2289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    4.0450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7051    4.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.8321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2190    5.0385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    5.0031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867    6.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    4.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Dibutyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID40895715

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895715

>  <PREFERRED_NAME>
N,N-Dibutyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
120219-46-7

>  <INCHIKEY>
SSLBWWFVNPTUPO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dibutyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCCCN(CCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H18F7NO/c1-3-5-7-20(8-6-4-2)9(21)10(13,14)11(15,16)12(17,18)19/h3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H18F7NO

>  <AVERAGE_MASS>
325.271

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.127661345

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dibutyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    0.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    2.1736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.5898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    2.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.3602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    2.1487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    3.9869   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    2.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    0.5092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    4.7818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    4.7818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.9315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -0.9315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -2.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    6.3716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    6.3716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946   -2.1611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -3.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -2.3723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -3.5895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    7.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    7.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -2.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -1.3538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -3.3908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    8.7688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    8.7688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   -4.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321   -2.5834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -4.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184   -5.8500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -5.3283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401   -3.8130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Dibutyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <INPUT>
DTXSID80896544

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896544

>  <PREFERRED_NAME>
N,N-Dibutyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <CASRN>
178167-73-2

>  <INCHIKEY>
HIKBKKZYHFXKJZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dibutyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <SMILES>
CCCCN(CCCC)C(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C17H18F17NO3/c1-3-5-7-35(8-6-4-2)9(36)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-8H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H18F17NO3

>  <AVERAGE_MASS>
607.308

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
607.101522215

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dichloro-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.7056   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -2.1167   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.6301   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -0.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    0.7177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -1.3260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    0.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -2.5303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514   -2.0315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017   -2.7249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421   -0.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -3.2358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Dichloro-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID50575036

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50575036

>  <PREFERRED_NAME>
N,N-Dichloro-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
86451-48-1

>  <INCHIKEY>
AJYJTGVHYUFWOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dichloro-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C4Cl2F7NO/c5-14(6)1(15)2(7,8)3(9,10)4(11,12)13

>  <MOLECULAR_FORMULA>
C4Cl2F7NO

>  <AVERAGE_MASS>
281.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
280.9245162

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dicyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.3808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.3808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -2.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -4.2929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.2929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -6.5524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -6.5524   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -8.0085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -5.7365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -8.7365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -8.7365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -4.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -6.4645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335  -10.1926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025  -10.1926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -3.3138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402  -10.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -4.0419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Dicyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID50896132

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896132

>  <PREFERRED_NAME>
N,N-Dicyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
386-84-5

>  <INCHIKEY>
WMHGSOYODMNMSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dicyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N(C1CCCCC1)C1CCCCC1

>  <INCHI_STRING>
InChI=1S/C16H22F7NO/c17-14(18,15(19,20)16(21,22)23)13(25)24(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2

>  <MOLECULAR_FORMULA>
C16H22F7NO

>  <AVERAGE_MASS>
377.347

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.158961473

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4341   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.0742   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.4464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    1.6566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.3599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    0.1484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.5206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -1.0756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.7308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.8050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -1.2115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.8791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -1.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    0.3709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962    1.9533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.0632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045    0.4451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    2.0275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -0.9890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide

>  <INPUT>
DTXSID00896086

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896086

>  <PREFERRED_NAME>
N,N-Diethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide

>  <CASRN>
1270179-93-5

>  <INCHIKEY>
KRVYEQXJBYQTOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide

>  <SMILES>
CCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F13NO2S/c1-3-24(4-2)27(25,26)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H10F13NO2S

>  <AVERAGE_MASS>
455.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
455.022465859

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.8765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -2.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -2.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -4.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -4.2404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -4.2404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -5.7531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -6.4722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -6.4722   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -7.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.6663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -8.6296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -4.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID80895658

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895658

>  <PREFERRED_NAME>
N,N-Diethyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
377-58-2

>  <INCHIKEY>
WIPXBLARPSEZAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F7NO/c1-3-16(4-2)5(17)6(9,10)7(11,12)8(13,14)15/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C8H10F7NO

>  <AVERAGE_MASS>
269.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -2.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -2.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -4.3285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -4.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -4.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -5.7713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -5.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -5.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -7.2142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -7.9232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -7.9232   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -9.3660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -7.1147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091  -10.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -7.8237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <INPUT>
DTXSID00895913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895913

>  <PREFERRED_NAME>
N,N-Diethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <CASRN>
158018-94-1

>  <INCHIKEY>
WBUMDKALJWQLNV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H10F9NO/c1-3-19(4-2)5(20)6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H10F9NO

>  <AVERAGE_MASS>
319.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.061867413

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.3696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.3696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.8887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -2.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.3331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -4.2584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -4.2584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -5.7774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -5.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -5.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -7.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -7.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -7.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -8.6661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -8.5914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -8.5914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230  -10.1105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214  -10.0358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167  -10.0358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977  -11.5548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467  -11.4801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914  -11.4801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724  -12.9992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603  -13.7214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545  -13.7214   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292  -15.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366  -12.9120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113  -15.8754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187  -13.6342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <INPUT>
DTXSID40895997

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895997

>  <PREFERRED_NAME>
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <CASRN>
90403-88-6

>  <INCHIKEY>
UQZCRDOKLCDJNE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F17NO/c1-3-31(4-2)5(32)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H10F17NO

>  <AVERAGE_MASS>
519.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.049092717

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    1.3326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    0.6363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.1130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    2.6653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    3.9979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    3.4457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    1.9690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    4.9824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.5763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    2.7493   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    5.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    5.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    6.5191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    4.2861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    2.0530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    6.5912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    6.5912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    8.0559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187    5.0664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    2.8334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    9.5926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    8.1279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    8.1279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <INPUT>
DTXSID50896536

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896536

>  <PREFERRED_NAME>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <CASRN>
176702-71-9

>  <INCHIKEY>
JKPLZDRDWOXTIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H10F11NO2/c1-3-22(4-2)5(23)6(11,8(14,15)16)24-10(20,21)7(12,13)9(17,18)19/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H10F11NO2

>  <AVERAGE_MASS>
385.177

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.053588359

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.3264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    1.6881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.2170   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    1.5555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.9534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -1.9534   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    0.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.8939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -3.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361   -1.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    3.6777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575    4.2324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -4.0394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745   -1.8690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.2211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412    5.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731    5.7637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    3.5450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    5.2935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957    5.2935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246    6.7645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    6.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    6.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    8.3080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    9.8514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    8.3803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    8.3803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <INPUT>
DTXSID00896541

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896541

>  <PREFERRED_NAME>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <CASRN>
176702-74-2

>  <INCHIKEY>
MEEVEXZVBMARMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <SMILES>
CCN(CC)C(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H10F17NO3/c1-3-31(4-2)5(32)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H10F17NO3

>  <AVERAGE_MASS>
551.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
551.038921957

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Diethyl-2H-perfluoropropanamine
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -1.3568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.3568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -2.8616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -3.5647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -3.5647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -4.7858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2801   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -5.7109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -3.4783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -6.4139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -1.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Diethyl-2H-perfluoropropanamine

>  <INPUT>
DTXSID20880124

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880124

>  <PREFERRED_NAME>
N,N-Diethyl-2H-perfluoropropanamine

>  <CASRN>
309-88-6

>  <INCHIKEY>
BNTFCVMJHBNJAR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Diethyl-1,1,2,3,3,3-hexafluoropropan-1-amine

>  <SMILES>
CCN(CC)C(F)(F)C(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C7H11F6N

>  <AVERAGE_MASS>
223.162

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
81

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
223.079568336

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dimethyl-3-((perfluorohexyl)ethylsulfonyl)aminopropanamine N-oxide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.4144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    0.2317   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.8901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.6584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -1.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.3170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    2.6581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    1.0120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -1.5485   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.4024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    2.5728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697    0.9267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -2.9630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -1.3169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    0.0122   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0843   -0.4877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013    2.4874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    0.8413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450   -0.5731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    2.4021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2911    0.7560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2058   -0.6584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5228    2.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8519    0.6706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4126    0.5853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7665   -0.7438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0835    2.2314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END
>  <Molecule Name>
N,N-Dimethyl-3-((perfluorohexyl)ethylsulfonyl)aminopropanamine N-oxide

>  <INPUT>
DTXSID80880983

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880983

>  <PREFERRED_NAME>
N,N-Dimethyl-3-((perfluorohexyl)ethylsulfonyl)aminopropanamine N-oxide

>  <CASRN>
80475-32-7

>  <INCHIKEY>
KBDMGVIUNQWTND-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dimethyl-3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]propan-1-amine N-oxide

>  <SMILES>
C[N+](C)([O-])CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H17F13N2O3S/c1-28(2,29)6-3-5-27-32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H17F13N2O3S

>  <AVERAGE_MASS>
528.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
528.075229708

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dimethyl-3-{[(pentadecafluoroheptyl)sulfonyl]amino}-1-propanamine N-oxide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4139   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -2.1087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    1.6333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.6333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    3.1204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -3.5226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    3.1935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.1935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    4.6806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -4.2174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    4.7537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    4.7537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    6.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -5.6313   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    6.3139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    6.3139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    7.8010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -5.5582   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -7.0453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -5.5582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    7.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    7.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    9.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    9.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    9.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   10.9214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   12.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   10.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   10.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
>  <Molecule Name>
N,N-Dimethyl-3-{[(pentadecafluoroheptyl)sulfonyl]amino}-1-propanamine N-oxide

>  <INPUT>
DTXSID50892957

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50892957

>  <PREFERRED_NAME>
N,N-Dimethyl-3-{[(pentadecafluoroheptyl)sulfonyl]amino}-1-propanamine N-oxide

>  <CASRN>
178094-74-1

>  <INCHIKEY>
IKTYOVKWKVJAFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dimethyl-3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]propan-1-amine N-oxide

>  <SMILES>
CN(C)(=O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F15N2O3S/c1-29(2,30)5-3-4-28-33(31,32)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h28H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H13F15N2O3S

>  <AVERAGE_MASS>
550.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
550.040735906

>  <MOL_FILE>
MOL_FILE

$$$$
N,N-Dimethyl-4-(tridecafluorohexyl)aniline
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.6138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.6138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    3.0832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    3.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    4.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    4.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    4.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    6.1663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    6.2386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    6.2386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    7.7079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    7.7802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    7.7802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    9.2495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    9.3218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    9.3218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   10.7911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   11.5619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   11.5619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   13.1035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   13.1035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   13.8863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   15.4279   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   16.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   16.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
N,N-Dimethyl-4-(tridecafluorohexyl)aniline

>  <INPUT>
DTXSID00895933

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895933

>  <PREFERRED_NAME>
N,N-Dimethyl-4-(tridecafluorohexyl)aniline

>  <CASRN>
141822-33-5

>  <INCHIKEY>
NFDMREXGTSXTER-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dimethyl-4-(tridecafluorohexyl)aniline

>  <SMILES>
CN(C)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H10F13N/c1-28(2)8-5-3-7(4-6-8)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H,1-2H3

>  <MOLECULAR_FORMULA>
C14H10F13N

>  <AVERAGE_MASS>
439.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.060565445

>  <MOL_FILE>
MOL_FILE

$$$$
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclohexanecarboxamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4310   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.6530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    1.6530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    3.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -1.3446   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -3.5774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    3.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    4.7370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -4.2929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -4.2929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    4.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    6.3159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -5.7238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -5.7238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    7.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    6.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    6.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -6.4393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclohexanecarboxamide

>  <INPUT>
DTXSID30896211

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896211

>  <PREFERRED_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclohexanecarboxamide

>  <CASRN>
1440968-37-5

>  <INCHIKEY>
RQHMHZYWBYYODV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclohexanecarboxamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(=O)C1CCCCC1

>  <INCHI_STRING>
InChI=1S/C11H12F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(23,24)21-7(22)6-4-2-1-3-5-6/h6H,1-5H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H12F9NO3S

>  <AVERAGE_MASS>
409.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.039417891

>  <MOL_FILE>
MOL_FILE

$$$$
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopent-2-ene-1-carboxamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4336   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.3347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -3.5715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.2379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    3.2379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    4.7456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -4.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    6.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -5.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -5.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    7.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    6.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    6.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
 11  6  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopent-2-ene-1-carboxamide

>  <INPUT>
DTXSID10896219

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896219

>  <PREFERRED_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopent-2-ene-1-carboxamide

>  <CASRN>
1440968-24-0

>  <INCHIKEY>
MGIMXTVIKFQOFZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopent-2-ene-1-carboxamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(=O)C1CCC=C1

>  <INCHI_STRING>
InChI=1/C10H8F9NO3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(22,23)20-6(21)5-3-1-2-4-5/h1,3,5H,2,4H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H8F9NO3S

>  <AVERAGE_MASS>
393.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
393.008117763

>  <MOL_FILE>
MOL_FILE

$$$$
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopentanecarboxamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4336   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.3347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -3.5715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.2379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    3.2379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    4.7456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -4.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    4.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.8197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    6.3274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -5.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -5.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    7.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    6.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    6.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopentanecarboxamide

>  <INPUT>
DTXSID80896201

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896201

>  <PREFERRED_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopentanecarboxamide

>  <CASRN>
1440968-21-7

>  <INCHIKEY>
FLLDEJHRVFMCRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)cyclopentanecarboxamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(=O)C1CCCC1

>  <INCHI_STRING>
InChI=1S/C10H10F9NO3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(22,23)20-6(21)5-3-1-2-4-5/h5H,1-4H2,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H10F9NO3S

>  <AVERAGE_MASS>
395.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.023767827

>  <MOL_FILE>
MOL_FILE

$$$$
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)benzamide
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.1231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.6351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    1.6351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    3.1237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.3300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -3.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    3.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    3.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    4.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -4.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -4.2341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    4.7588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    4.7588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    6.2474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -5.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    6.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    6.3206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    7.8093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -6.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    7.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    7.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    9.3711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    9.4443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    9.4443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   10.9330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   11.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   11.0062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   12.4948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   14.0567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   12.5680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   12.5680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)benzamide

>  <INPUT>
DTXSID50831220

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50831220

>  <PREFERRED_NAME>
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)benzamide

>  <CASRN>
87988-75-8

>  <INCHIKEY>
MHVUIICWGZEAKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)benzamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H6F17NO3S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)37(35,36)33-7(34)6-4-2-1-3-5-6/h1-5H,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H6F17NO3S

>  <AVERAGE_MASS>
603.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
602.979693002

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.1827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.5965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.9810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.4072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    1.1724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    3.7917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    3.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.8145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    2.5070   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    3.3178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436    4.1285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    2.0830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    4.7022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688    5.7250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    3.4175   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine

>  <INPUT>
DTXSID40826029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40826029

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine

>  <CASRN>
880353-20-8

>  <INCHIKEY>
GLLTUKTVAHGIDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine

>  <SMILES>
CC(C)(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C8H8F7NO3/c1-5(2,4(18)19)16-3(17)6(9,10)7(11,12)8(13,14)15/h1-2H3,(H,16,17)(H,18,19)

>  <MOLECULAR_FORMULA>
C8H8F7NO3

>  <AVERAGE_MASS>
299.145

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-D-phenylalanine
Actelion Java MolfileCreator 1.0

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.3834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.3834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.9178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.8423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -2.8423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.3766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -4.3012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -4.3012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -5.8355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -6.5524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -6.5524   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -8.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -8.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -8.7281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037  -10.1870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -7.9232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374  -10.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825  -10.9038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414  -10.9038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070  -12.3627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659  -12.3627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110  -13.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-D-phenylalanine

>  <INPUT>
DTXSID20896149

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896149

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-D-phenylalanine

>  <CASRN>
868275-40-5

>  <INCHIKEY>
WQIUWPXBEHWYBX-MRVPVSSYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-D-phenylalanine

>  <SMILES>
OC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23)/t8-/m1/s1

>  <MOLECULAR_FORMULA>
C13H10F7NO3

>  <AVERAGE_MASS>
361.216

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.054890327

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,4-Heptafluorobutyl)benzamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.6658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -1.9391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.7476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.3433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -2.0325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -3.3058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -0.6191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.1819   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -4.8477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694   -3.9833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -6.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -6.9970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -8.4688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -9.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)benzamide

>  <INPUT>
DTXSID80895991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895991

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)benzamide

>  <CASRN>
304458-19-3

>  <INCHIKEY>
QKMXWPBMDRVWTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)benzamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CNC(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H8F7NO/c12-9(13,10(14,15)11(16,17)18)6-19-8(20)7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO

>  <AVERAGE_MASS>
303.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,4-Heptafluorobutyl)prop-2-enamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.8328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -4.2868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.5430   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -7.9971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -8.7241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -8.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339  -10.1781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)prop-2-enamide

>  <INPUT>
DTXSID70895687

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895687

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)prop-2-enamide

>  <CASRN>
1422-65-7

>  <INCHIKEY>
SQBHHHGUOQBSBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,4-Heptafluorobutyl)prop-2-enamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CNC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C7H6F7NO/c1-2-4(16)15-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2,(H,15,16)

>  <MOLECULAR_FORMULA>
C7H6F7NO

>  <AVERAGE_MASS>
253.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)benzenecarboximidamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -0.6855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.3477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.6140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -2.0331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -3.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.6274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -3.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -1.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -3.3692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -4.6355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940   -1.9634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -4.0663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -5.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603   -2.6605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -4.7633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -3.9036   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -6.2272   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -6.9010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3274   -6.0413   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9914   -8.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   -9.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5856   -9.0503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880  -10.5142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159  -10.5142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823  -11.1996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)benzenecarboximidamide

>  <INPUT>
DTXSID40896101

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896101

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)benzenecarboximidamide

>  <CASRN>
123528-68-7

>  <INCHIKEY>
XSJGLPXVMJDYCC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)benzenecarboximidamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)NC(=N)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H8F13N3/c15-9(16,8(29)30-7(28)6-4-2-1-3-5-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5H,(H3,28,29,30)

>  <MOLECULAR_FORMULA>
C14H8F13N3

>  <AVERAGE_MASS>
465.218

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
465.051063389

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)-P,P-bis(pentafluorophenyl)phosphinous amide
Actelion Java MolfileCreator 1.0

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.7983   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -2.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    2.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.3387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -3.5617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.3387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -3.5617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.1687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    3.1687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.2475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    1.6826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -4.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -4.2740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -4.2740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    4.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    2.4563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    0.4667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    3.0459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    2.4809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -5.6987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.2546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    1.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    3.8442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    3.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779    2.0633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673    4.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5429    4.0775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412    2.8616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305    5.4408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9061    4.8758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7045    3.6599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1938    6.2391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2694    5.6741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6327    6.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0677    4.4583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5571    7.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  2  0  0  0  0
 18 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
 26 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 14 23  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)-P,P-bis(pentafluorophenyl)phosphinous amide

>  <INPUT>
DTXSID00896728

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896728

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)-P,P-bis(pentafluorophenyl)phosphinous amide

>  <CASRN>
518358-34-4

>  <INCHIKEY>
RPEOQCBWVUKKRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)-P,P-bis(pentafluorophenyl)phosphinous amide

>  <SMILES>
FC1=C(F)C(F)=C(P(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F

>  <INCHI_STRING>
InChI=1S/C20H3F25NP/c21-2-4(23)8(27)12(9(28)5(2)24)47(13-10(29)6(25)3(22)7(26)11(13)30)46-1-14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h46H,1H2

>  <MOLECULAR_FORMULA>
C20H3F25NP

>  <AVERAGE_MASS>
763.185

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
762.960390174

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)prop-2-enamide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -2.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -2.8286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -4.2804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -5.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -5.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -7.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -7.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -8.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -8.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262  -10.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277  -10.0878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -11.6148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900  -12.3407   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651  -13.7926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261  -14.5060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544  -14.5060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295  -15.9578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)prop-2-enamide

>  <INPUT>
DTXSID20896003

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896003

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)prop-2-enamide

>  <CASRN>
424-01-1

>  <INCHIKEY>
GZUJPJBXZUVMML-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)prop-2-enamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C11H6F15NO/c1-2-4(28)27-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2,(H,27,28)

>  <MOLECULAR_FORMULA>
C11H6F15NO

>  <AVERAGE_MASS>
453.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.020986262

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)-L-alanine
Actelion Java MolfileCreator 1.0

 33 32  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.4237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    3.0029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.4298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    3.8129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    3.2521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    2.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    4.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    2.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    5.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    4.8720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    3.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    6.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    5.6819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577    4.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    7.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    6.4918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913    5.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    7.8749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021    7.3142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274    8.9091   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3357    6.5915   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693    7.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8028    6.6787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4945    8.9963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0364    7.4886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    5.2333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)-L-alanine

>  <INPUT>
DTXSID90896131

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896131

>  <PREFERRED_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)-L-alanine

>  <CASRN>
330548-64-6

>  <INCHIKEY>
JPRMXDQLEYNVJM-REOHCLBHSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)-L-alanine

>  <SMILES>
C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C12H6F17NO3/c1-2(3(31)32)30-4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,33)(H,31,32)/t2-/m0/s1

>  <MOLECULAR_FORMULA>
C12H6F17NO3

>  <AVERAGE_MASS>
535.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
535.007621828

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,3-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -2.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.1144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.2640   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -3.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.2640   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -3.5622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -4.2402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -3.3784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -1.0802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.3103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -0.2298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    1.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.4823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    0.6205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987    1.4709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844    2.0109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012   -0.6320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,3-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID40896146

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896146

>  <PREFERRED_NAME>
N-(2,3-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
121806-68-6

>  <INCHIKEY>
PIYDRDJYWQFHPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,3-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=C(Cl)C(Cl)=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-4-2-1-3-5(6(4)12)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,3-Dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.3608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7968   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.7110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    2.3660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.9247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    0.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -1.4221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.8949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    3.1751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -2.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    2.4641   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.1839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    4.7443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.7723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -3.3468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -2.8441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    0.9930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -1.4834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -4.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -3.5429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6007   -2.1821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -4.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1646   -4.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9615   -2.8932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536   -5.4676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5254   -4.9650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3223   -3.6042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8144   -6.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8862   -5.6638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2470   -6.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   -4.3030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1752   -6.8774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,3-Dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

>  <INPUT>
DTXSID10395919

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10395919

>  <PREFERRED_NAME>
N-(2,3-Dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

>  <CASRN>
2262-49-9

>  <INCHIKEY>
JBUOTOPAJZUSGM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,3-Dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

>  <SMILES>
CCCN(CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F17NO4S/c1-2-3-32(4-6(34)5-33)37(35,36)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6,33-34H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C14H14F17NO4S

>  <AVERAGE_MASS>
615.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
615.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -2.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.3393   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -3.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.2335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.2637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -4.2637   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.0321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    1.0321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    2.3961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -0.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031    1.8308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    3.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.6144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    2.6418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    4.0057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    1.4253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID30896150

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896150

>  <PREFERRED_NAME>
N-(2,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
121806-66-4

>  <INCHIKEY>
YUHXASFWTDOVGE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(Cl)C=C1Cl

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-4-1-2-6(5(12)3-4)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,4-Difluorophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.3643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.2290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.6427   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.8344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.0633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    2.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.3946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    1.6687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.7286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -2.7286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    3.0330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.4397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    2.5031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -4.1492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -4.1492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    3.8673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -4.8145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    4.1718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    4.7017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    2.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -6.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,4-Difluorophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <INPUT>
DTXSID20896205

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896205

>  <PREFERRED_NAME>
N-(2,4-Difluorophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <CASRN>
23375-29-3

>  <INCHIKEY>
UJIJCTJJFCYMGG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,4-Difluorophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
FC1=CC=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1

>  <INCHI_STRING>
InChI=1S/C10H4F11NO2S/c11-4-1-2-6(5(12)3-4)22-25(23,24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3,22H

>  <MOLECULAR_FORMULA>
C10H4F11NO2S

>  <AVERAGE_MASS>
411.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.97870934

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,4-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.3801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.8355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -2.8355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -4.2908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -4.2908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -6.5492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -6.5492   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -8.0046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -8.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -8.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370  -10.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -7.9167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022  -10.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949  -10.9153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701  -12.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,4-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID20896124

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896124

>  <PREFERRED_NAME>
N-(2,4-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
90791-28-9

>  <INCHIKEY>
BYYHYKYPFROLEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,4-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)=C1

>  <INCHI_STRING>
InChI=1S/C12H10F7NO/c1-6-3-4-8(7(2)5-6)20-9(21)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H10F7NO

>  <AVERAGE_MASS>
317.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,4-Dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.6736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -1.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.7485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -1.2989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.5604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -2.0108   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -2.0108   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.9467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    3.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -3.4596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    2.1482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    4.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    4.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -4.1715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -4.1715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    5.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    2.9600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    5.5829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -3.3472   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -5.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -5.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -4.0591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.7485   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -6.3322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -7.7810   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -8.4929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -8.4929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  4  24   1  28  -1  30   1  32  -1
M  END
>  <Molecule Name>
N-(2,4-Dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <INPUT>
DTXSID30896559

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896559

>  <PREFERRED_NAME>
N-(2,4-Dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <CASRN>
105936-30-9

>  <INCHIKEY>
NVOHYTMPHXLVPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,4-Dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <SMILES>
[O-][N+](=O)C1=CC=C(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(=C1)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1/C12H4F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3H,(H,24,27)

>  <MOLECULAR_FORMULA>
C12H4F11N3O6

>  <AVERAGE_MASS>
495.161

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
494.992444654

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -2.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.3387   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -3.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -3.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -4.2739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.0316   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    1.0316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -5.6986   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    2.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -0.1842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    1.8299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    3.1932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    0.6141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    2.6282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268    3.4265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    3.9914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    1.4124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID10896153

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896153

>  <PREFERRED_NAME>
N-(2,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
121806-67-5

>  <INCHIKEY>
UFJLYZKVFUIJGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC(Cl)=CC=C1Cl

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-4-1-2-5(12)6(3-4)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,6-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -2.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -2.1272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.3326   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.5453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -3.5453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -4.2544   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -4.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.0392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    1.0392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    2.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.8338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    3.1908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318    2.6407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    3.4353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    3.9977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7264    1.4304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,6-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID10896138

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896138

>  <PREFERRED_NAME>
N-(2,6-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
121806-69-7

>  <INCHIKEY>
XZJKCRYZTLHEGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,6-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=C(Cl)C=CC=C1Cl

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-4-2-1-3-5(12)6(4)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2,6-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -1.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -4.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -4.2887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -5.8187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -6.5460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -6.5460   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -8.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -8.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -8.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019  -10.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -7.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354  -10.1826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -7.9254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939  -10.9100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2,6-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID30896110

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896110

>  <PREFERRED_NAME>
N-(2,6-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
101948-89-4

>  <INCHIKEY>
WKKFRUKEJSYAAA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,6-Dimethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CC1=CC=CC(C)=C1NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F7NO/c1-6-4-3-5-7(2)8(6)20-9(21)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H10F7NO

>  <AVERAGE_MASS>
317.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Aminoethyl)-1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.7841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.7106   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.2129   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    1.3599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -2.4258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.6493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -3.6387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    4.0798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.0215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    3.5162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -4.8517   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    5.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    6.6526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    5.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    5.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    5.2315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    6.7262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    4.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    6.7262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    5.2315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    6.5914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    7.9513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    6.6649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    5.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    8.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Aminoethyl)-1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonamide

>  <INPUT>
DTXSID90896616

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896616

>  <PREFERRED_NAME>
N-(2-Aminoethyl)-1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonamide

>  <CASRN>
64346-90-3

>  <INCHIKEY>
OFGMYVUFKMFVRX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2-Aminoethyl)-1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonamide

>  <SMILES>
NCCNS(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C9H7F13N2O4S/c10-3(11)4(12)27-7(17,18)5(13,6(14,15)16)28-8(19,20)9(21,22)29(25,26)24-2-1-23/h24H,1-2,23H2

>  <MOLECULAR_FORMULA>
C9H7F13N2O4S

>  <AVERAGE_MASS>
486.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
485.991894006

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Bromo-4-nitrophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.7024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.1071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.6348   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.6176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -2.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    2.4220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -2.0224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -4.2143   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    1.7196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    3.9721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -4.9167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -4.9167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    4.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    4.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    5.5222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    5.5948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458    5.5948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    7.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    8.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    7.1449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    7.1449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2  10   1  14  -1
M  END
>  <Molecule Name>
N-(2-Bromo-4-nitrophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID5073797

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5073797

>  <PREFERRED_NAME>
N-(2-Bromo-4-nitrophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
111189-67-4

>  <INCHIKEY>
LQYYVICTYPJDDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2-Bromo-4-nitrophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
[O-][N+](=O)C1=CC(Br)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H4BrF7N2O3/c11-5-3-4(20(22)23)1-2-6(5)19-7(21)8(12,13)9(14,15)10(16,17)18/h1-3H,(H,19,21)

>  <MOLECULAR_FORMULA>
C10H4BrF7N2O3

>  <AVERAGE_MASS>
413.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.929352

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-N,N-dimethyl-1-propanaminium
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -1.3896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.6404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.4258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -0.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.9816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    2.7550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    1.2808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    3.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    4.1083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    2.6341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    4.6641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    5.4495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    3.9754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    6.0053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    6.7907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095    5.3045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    7.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    8.1320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949    6.6457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    8.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    9.4732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    7.9991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124   10.0290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116   11.3703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590   10.1015   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9444   11.4428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4911   11.5152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2765   12.8565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8231   12.9290   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8956   11.5273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3698   13.0015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8956   14.4756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2369   10.8265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3094    9.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1131    8.7240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6506    8.7240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  1  32   1
M  END
>  <Molecule Name>
N-(2-Carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-N,N-dimethyl-1-propanaminium

>  <INPUT>
DTXSID70893340

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893340

>  <PREFERRED_NAME>
N-(2-Carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-N,N-dimethyl-1-propanaminium

>  <CASRN>
119131-05-4

>  <INCHIKEY>
ZGBMFNJIPSRTBS-UHFFFAOYSA-O

>  <IUPAC_NAME>
N-(2-Carboxyethyl)-3-[(Z)-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-hydroxynonylidene)amino]-N,N-dimethylpropan-1-aminium

>  <SMILES>
C[N+](C)(CCC\N=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O

>  <INCHI_STRING>
InChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1

>  <MOLECULAR_FORMULA>
C17H18F17N2O3

>  <AVERAGE_MASS>
621.314

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
621.104047639

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Carboxyethyl)-N,N-dimethyl-3-[(perfluoro-1-oxodecyl)amino]propanaminium
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.3377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.6387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.6754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    3.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    1.9885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    4.0131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    4.7965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    3.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    5.3508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    6.1342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    4.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    6.6885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    7.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    6.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    8.0262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    8.8096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    7.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    9.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   10.1473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211    8.6770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   10.7016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736   11.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044   10.0147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501   12.0393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   12.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878   11.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8334   13.3770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   13.4494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   14.7148   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298   16.0525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   17.3902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262   18.7279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393   20.0656   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   21.4033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   19.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770   20.8489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237   22.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   24.0787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5080   25.4164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   24.1510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  CHG  2  35   1  42  -1
M  END
>  <Molecule Name>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[(perfluoro-1-oxodecyl)amino]propanaminium

>  <INPUT>
DTXSID60893319

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893319

>  <PREFERRED_NAME>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[(perfluoro-1-oxodecyl)amino]propanaminium

>  <CASRN>
113933-98-5

>  <INCHIKEY>
MYTOORQJRVEUKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Dimethyl{3-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)amino]propyl}azaniumyl)propanoate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O

>  <INCHI_STRING>
InChI=1S/C18H17F19N2O3/c1-39(2,7-4-8(40)41)6-3-5-38-9(42)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h3-7H2,1-2H3,(H-,38,40,41,42)

>  <MOLECULAR_FORMULA>
C18H17F19N2O3

>  <AVERAGE_MASS>
670.315

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
670.093577512

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Carboxyethyl)-N,N-dimethyl-3-[[(perfluorohexyl)ethylsulfonyl]amino]propanaminium
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.3927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.5367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.2521   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.3962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.9124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -0.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.2281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865    1.8249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    1.3086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.1681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232    1.5727   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -1.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    1.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831    0.5643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.3206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711    0.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194    3.1095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -0.8284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    2.1010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    0.9605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3164    2.4852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.4322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    2.4972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    1.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8532    2.2331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205   -0.0360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    2.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    1.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4054    0.8884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9097    3.3976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    2.1490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    0.3602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2649    3.2896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
M  CHG  2  14   1  33  -1
M  END
>  <Molecule Name>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[[(perfluorohexyl)ethylsulfonyl]amino]propanaminium

>  <INPUT>
DTXSID9069502

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9069502

>  <PREFERRED_NAME>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[[(perfluorohexyl)ethylsulfonyl]amino]propanaminium

>  <CASRN>
61798-69-4

>  <INCHIKEY>
STSGGDGRBYWSDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Dimethyl{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]propyl}azaniumyl)propanoate

>  <SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O

>  <INCHI_STRING>
InChI=1S/C16H21F13N2O4S/c1-31(2,8-4-10(32)33)7-3-6-30-36(34,35)9-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h30H,3-9H2,1-2H3

>  <MOLECULAR_FORMULA>
C16H21F13N2O4S

>  <AVERAGE_MASS>
584.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.101444457

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Carboxyethyl)-N,N-dimethyl-3-[methyl[(perfluorohexyl)ethylsulfonyl]amino]-1-propanaminium
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.8029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.7164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -1.2105   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    1.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.1364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.4334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    1.4329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    2.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.2852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    2.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    3.6069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    4.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -3.5081   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    3.4586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    4.9656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    5.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -4.7309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -4.2245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    4.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    6.3367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    6.9049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -4.6568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    7.7078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    6.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985    8.2760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561   -5.8797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    9.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    7.5596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014    9.6472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -7.1026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -5.8056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    8.9431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   10.4501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043   11.0183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
M  CHG  2  15   1  34  -1
M  END
>  <Molecule Name>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[methyl[(perfluorohexyl)ethylsulfonyl]amino]-1-propanaminium

>  <INPUT>
DTXSID4070378

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070378

>  <PREFERRED_NAME>
N-(2-Carboxyethyl)-N,N-dimethyl-3-[methyl[(perfluorohexyl)ethylsulfonyl]amino]-1-propanaminium

>  <CASRN>
66008-72-8

>  <INCHIKEY>
TUOHUMKQNSQWKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Dimethyl{3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]propyl}azaniumyl)propanoate

>  <SMILES>
CN(CCC[N+](C)(C)CCC([O-])=O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3

>  <MOLECULAR_FORMULA>
C17H23F13N2O4S

>  <AVERAGE_MASS>
598.42

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
598.117094522

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -2.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -1.3351   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -3.5522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -3.5522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    0.2327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -4.2626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    1.0289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.0289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    2.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -0.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    1.8373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    3.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    2.6335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    3.4297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    3.9931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7413    1.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID10896092

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896092

>  <PREFERRED_NAME>
N-(2-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
121806-65-3

>  <INCHIKEY>
YEIBSCGJNXTENL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1Cl

>  <INCHI_STRING>
InChI=1S/C10H5ClF7NO/c11-5-3-1-2-4-6(5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5ClF7NO

>  <AVERAGE_MASS>
323.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.9947886

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -1.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -2.8969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.8220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -2.8220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -4.3454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -4.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -4.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -5.7938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -6.5181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -6.5181   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -7.9665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -8.6908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -8.6908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216  -10.1392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -7.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994  -10.1392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854  -10.8634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -6.2808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID80896100

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896100

>  <PREFERRED_NAME>
N-(2-Ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
51814-65-4

>  <INCHIKEY>
WSXDNDBZYMSYLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2-Ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCC1=CC=CC=C1NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F7NO/c1-2-7-5-3-4-6-8(7)20-9(21)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C12H10F7NO

>  <AVERAGE_MASS>
317.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Hydroxyethyl)-N-propylperfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -1.2145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.3618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.7974   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.7116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.3677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.9261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    0.6502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.4231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    0.8833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    3.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -2.6376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -2.1347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.1718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    4.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.7729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -3.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470   -2.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -1.4844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -4.0607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088   -3.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062   -2.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -4.7600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706   -4.2570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9680   -2.8953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590   -5.4716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5323   -4.9686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3297   -3.6068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   -6.1831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8941   -5.6679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2558   -6.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6915   -4.3061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1825   -6.8824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Hydroxyethyl)-N-propylperfluorooctanesulfonamide

>  <INPUT>
DTXSID20195169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20195169

>  <PREFERRED_NAME>
N-(2-Hydroxyethyl)-N-propylperfluorooctanesulfonamide

>  <CASRN>
4236-15-1

>  <INCHIKEY>
NSAFUDAPGVUPIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-propyloctane-1-sulfonamide

>  <SMILES>
CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F17NO3S/c1-2-3-31(4-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C13H12F17NO3S

>  <AVERAGE_MASS>
585.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
585.026643195

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Hydroxyethyl)perfluorobutanamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.8139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.2039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -0.4258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.6279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    3.0178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.4418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    3.8318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    1.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    3.2558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    4.8586   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    2.5295   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    3.3434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    2.6171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9176    3.4311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Hydroxyethyl)perfluorobutanamide

>  <INPUT>
DTXSID00404882

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00404882

>  <PREFERRED_NAME>
N-(2-Hydroxyethyl)perfluorobutanamide

>  <CASRN>
377-66-2

>  <INCHIKEY>
KPTAUHCSUNOZRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2-hydroxyethyl)butanamide

>  <SMILES>
OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F7NO2/c7-4(8,3(16)14-1-2-15)5(9,10)6(11,12)13/h15H,1-2H2,(H,14,16)

>  <MOLECULAR_FORMULA>
C6H6F7NO2

>  <AVERAGE_MASS>
257.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
257.028675578

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-Methylsulfinyl-1,1-dimethyl-ethyl)-N'-{2-methyl-4-[perfluoroisopropyl]phenyl}phthalamide
Actelion Java MolfileCreator 1.0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -1.3158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    1.4753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    0.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.6348   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    3.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    3.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    4.5855   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    3.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    4.6652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.8741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    6.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    4.7450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    1.9538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    6.2203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    7.6159   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    3.4291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    7.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    9.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    6.3798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    9.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273   10.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    6.4595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    7.9348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9323    8.0146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526    6.4728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526    9.7159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    8.0943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222    9.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6501    9.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7330   10.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4342    7.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3545    9.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4710    8.2671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 16 19  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-Methylsulfinyl-1,1-dimethyl-ethyl)-N'-{2-methyl-4-[perfluoroisopropyl]phenyl}phthalamide

>  <INPUT>
DTXSID90893387

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893387

>  <PREFERRED_NAME>
N-(2-Methylsulfinyl-1,1-dimethyl-ethyl)-N'-{2-methyl-4-[perfluoroisopropyl]phenyl}phthalamide

>  <CASRN>
371771-07-2

>  <INCHIKEY>
BMWUVXGFZUPLIC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-{[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-N-[1-(methanesulfinyl)-2-methylpropan-2-yl]benzene-1-carboximidic acid

>  <SMILES>
CC1=CC(=CC=C1NC(=O)C1=CC=CC=C1\C(O)=N\C(C)(C)CS(C)=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C23H23F7N2O3S/c1-13-11-14(21(24,22(25,26)27)23(28,29)30)9-10-17(13)31-18(33)15-7-5-6-8-16(15)19(34)32-20(2,3)12-36(4)35/h5-11H,12H2,1-4H3,(H,31,33)(H,32,34)

>  <MOLECULAR_FORMULA>
C23H23F7N2O3S

>  <AVERAGE_MASS>
540.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
540.131760924

>  <MOL_FILE>
MOL_FILE

$$$$
N-(2-hydroxyethyl)-N-methylperfluoro-2-methylpropanesulfonamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -1.2222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.3703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.8025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.7160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    2.3827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.8395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -1.9382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    0.8889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -2.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -0.4074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    0.1728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -3.8765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -1.8518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.8765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604    0.6173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.8025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-(2-hydroxyethyl)-N-methylperfluoro-2-methylpropanesulfonamide

>  <INPUT>
DTXSID60239571

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60239571

>  <PREFERRED_NAME>
N-(2-hydroxyethyl)-N-methylperfluoro-2-methylpropanesulfonamide

>  <CASRN>
93762-11-9

>  <INCHIKEY>
BMUYUEMLIWGNHZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,3-Hexafluoro-N-(2-hydroxyethyl)-N-methyl-2-(trifluoromethyl)propane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)4(8,5(9,10)11)6(12,13)14/h18H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H8F9NO3S

>  <AVERAGE_MASS>
357.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.008117763

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    2.3721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.3274   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    2.4704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    4.7441   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    5.5430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    4.8302   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    7.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    7.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    7.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    8.6894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    8.7631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    8.7631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   10.2625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   10.3363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   11.8357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   10.3363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID20881333

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20881333

>  <PREFERRED_NAME>
N-(3,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
106376-37-8

>  <INCHIKEY>
INMDAGXEYRBPRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(3,4-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
[H]N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(Cl)=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-5-2-1-4(3-6(5)12)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    0.7804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.0840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.3172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.8645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    3.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.1681   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    2.4013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    4.6345   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    5.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    4.7185   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    6.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    7.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    7.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    8.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    8.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    8.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   10.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   10.0854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   10.0854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   11.5501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID80881334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881334

>  <PREFERRED_NAME>
N-(3,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
106376-38-9

>  <INCHIKEY>
WGNKYUWDFZMCGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(3,5-Dichlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
[H]N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(Cl)=CC(Cl)=C1

>  <INCHI_STRING>
InChI=1S/C10H4Cl2F7NO/c11-4-1-5(12)3-6(2-4)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)

>  <MOLECULAR_FORMULA>
C10H4Cl2F7NO

>  <AVERAGE_MASS>
358.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
356.9558163

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-(Bis(2-hydroxyethyl)amino)propyl)-perfluorooctanamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    2.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.6345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    3.0300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    0.3898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.4517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    3.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    1.2070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    4.6645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    2.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    4.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    5.4817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    2.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    4.9034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    3.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    6.2989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    5.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    4.4759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    7.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576    6.5378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822    8.1471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    5.8086   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470    6.6258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    5.8966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9364    6.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811    5.9846   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4258    6.8018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1057    4.5262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6705    6.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    3.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9152    6.8899   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2749    2.3511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-(Bis(2-hydroxyethyl)amino)propyl)-perfluorooctanamide

>  <INPUT>
DTXSID90194306

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90194306

>  <PREFERRED_NAME>
N-(3-(Bis(2-hydroxyethyl)amino)propyl)-perfluorooctanamide

>  <CASRN>
41358-63-8

>  <INCHIKEY>
PJFLHAJVWSCWMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{3-[Bis(2-hydroxyethyl)amino]propyl}-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <SMILES>
OCCN(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H17F15N2O3/c16-9(17,8(35)31-2-1-3-32(4-6-33)5-7-34)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h33-34H,1-7H2,(H,31,35)

>  <MOLECULAR_FORMULA>
C15H17F15N2O3

>  <AVERAGE_MASS>
558.288

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
558.09996486

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-(Dimethylamino)propyl) perfluorohexane sulfonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    0.0743   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    1.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -1.3624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -1.0776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -1.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    0.2229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -2.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    1.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -1.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540   -2.2295   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    1.8827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.1395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838    0.3716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590   -3.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590   -0.8546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    1.9570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -1.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    0.4459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573    0.5202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    2.0313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463   -0.9909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-(Dimethylamino)propyl) perfluorohexane sulfonamide

>  <INPUT>
DTXSID7068556

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7068556

>  <PREFERRED_NAME>
N-(3-(Dimethylamino)propyl) perfluorohexane sulfonamide

>  <CASRN>
50598-28-2

>  <INCHIKEY>
INDOGKYZYLAGEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H13F13N2O2S

>  <AVERAGE_MASS>
484.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
484.04901496

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-(Dimethylamino)propyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4144   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -2.1094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.3411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -3.5238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -4.2310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    3.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    5.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -5.6455   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    5.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    5.5357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    7.0233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -6.3405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -6.3405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    7.0964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    7.0964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    8.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    8.6572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    8.6572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   10.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   10.2179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   10.2179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   11.7055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   13.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   11.7786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   11.7786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-(Dimethylamino)propyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octane-1-sulfonamide

>  <INPUT>
DTXSID30880433

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880433

>  <PREFERRED_NAME>
N-(3-(Dimethylamino)propyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octane-1-sulfonamide

>  <CASRN>
34455-22-6

>  <INCHIKEY>
TZIPMEZQXPAKPK-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H17F13N2O2S

>  <AVERAGE_MASS>
512.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.080315088

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-Aminopropyl)-perfluorooctanamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    2.2002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.4250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.6251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    3.0127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.3875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    2.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.8253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    3.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    4.6378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    2.0126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    4.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    5.4504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    2.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    4.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    3.6378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    6.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    5.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3882    4.4503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    7.0755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007    6.5005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8257    8.1006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1383    5.7754   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3759    6.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6135    5.8629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8511    6.6755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0887    5.9504   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-Aminopropyl)-perfluorooctanamide

>  <INPUT>
DTXSID30235262

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30235262

>  <PREFERRED_NAME>
N-(3-Aminopropyl)-perfluorooctanamide

>  <CASRN>
85938-56-3

>  <INCHIKEY>
YIQVOMZDSOSAQY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <SMILES>
NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H9F15N2O/c12-5(13,4(29)28-3-1-2-27)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-3,27H2,(H,28,29)

>  <MOLECULAR_FORMULA>
C11H9F15N2O

>  <AVERAGE_MASS>
470.182

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
470.047535363

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-Chloro-4-methylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -2.1845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.6403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.6949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -2.9126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -4.3690   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -5.0971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -4.2811   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -6.5534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -6.4781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -6.4781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -8.0098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -7.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -7.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -9.4661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403  -10.9224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -9.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -9.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-Chloro-4-methylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID30896135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896135

>  <PREFERRED_NAME>
N-(3-Chloro-4-methylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
111216-49-0

>  <INCHIKEY>
RRKXDRWEKLMWMD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(3-Chloro-4-methylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CC1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1Cl

>  <INCHI_STRING>
InChI=1S/C11H7ClF7NO/c1-5-2-3-6(4-7(5)12)20-8(21)9(13,14)10(15,16)11(17,18)19/h2-4H,1H3,(H,20,21)

>  <MOLECULAR_FORMULA>
C11H7ClF7NO

>  <AVERAGE_MASS>
337.62

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.0104387

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -1.4681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -3.6470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -3.6470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -4.3344   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -4.3344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -5.8025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -6.4783   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -6.4783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -7.7484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -5.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -7.1658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -8.4358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -5.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -7.8299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -8.5290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -9.1000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -6.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID70896078

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896078

>  <PREFERRED_NAME>
N-(3-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
106376-36-7

>  <INCHIKEY>
UJBGCMKVPMWSOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(3-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC(Cl)=C1

>  <INCHI_STRING>
InChI=1S/C10H5ClF7NO/c11-5-2-1-3-6(4-5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5ClF7NO

>  <AVERAGE_MASS>
323.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.9947886

>  <MOL_FILE>
MOL_FILE

$$$$
N-(3-Triethoxysilylpropyl)perfluorooctanoamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.3548   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.2083   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.7079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.7096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.4167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    4.0644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.6225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    0.8788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192    0.1709   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740    0.9642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    2.5265   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288    0.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4209   -0.9520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221    1.6111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4836   -0.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879   -1.6599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2769    0.9032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8384   -1.1595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6317    0.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1305   -2.3678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1932   -1.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9865   -0.5004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4853   -3.0635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5480   -2.5631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3413   -1.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8400   -3.7715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9028   -3.2710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6839   -1.9162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1948   -4.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2576   -3.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6123   -4.6869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0509   -2.6242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5496   -5.1873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-(3-Triethoxysilylpropyl)perfluorooctanoamide

>  <INPUT>
DTXSID50190546

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50190546

>  <PREFERRED_NAME>
N-(3-Triethoxysilylpropyl)perfluorooctanoamide

>  <CASRN>
37043-12-2

>  <INCHIKEY>
WTEXGKUNHMKALI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[3-(triethoxysilyl)propyl]octanamide

>  <SMILES>
CCO[Si](CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C17H22F15NO4Si/c1-4-35-38(36-5-2,37-6-3)9-7-8-33-10(34)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h4-9H2,1-3H3,(H,33,34)

>  <MOLECULAR_FORMULA>
C17H22F15NO4Si

>  <AVERAGE_MASS>
617.427

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
617.107857172

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)iodoacetamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.2450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    1.0394   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.3884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702    0.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    1.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700    2.8099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    0.1828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9603    2.2845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150    3.6666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6228    1.0394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2053    3.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    4.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    1.8847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4503    3.9750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    5.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.7299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954    4.8202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8387    6.2023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3579    3.5752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9404    5.6655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6029    4.4204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    7.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1854    6.5107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8479    5.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3288    7.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4305    7.3560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6755    8.2127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930    6.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5738    8.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)iodoacetamide

>  <INPUT>
DTXSID40457832

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40457832

>  <PREFERRED_NAME>
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)iodoacetamide

>  <CASRN>
852527-48-1

>  <INCHIKEY>
MFTQISGNRWTJNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)-2-iodoacetamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNC(=O)CI

>  <INCHI_STRING>
InChI=1S/C13H9F17INO/c14-6(15,2-1-3-32-5(33)4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,32,33)

>  <MOLECULAR_FORMULA>
C13H9F17INO

>  <AVERAGE_MASS>
645.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
644.94574

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -0.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    2.1745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.3830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    2.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    2.4092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    1.1861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    3.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    3.2123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    4.5837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    4.0153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    2.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    5.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    4.8184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    3.5953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    6.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    5.6215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    4.3983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    6.9929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851    6.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016    5.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    7.7959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0082    7.2276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341    8.8090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    9.6121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0831   11.1935   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197   12.1325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7982   12.1325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.7248   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6637   13.6398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909   11.7248   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059   13.6398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Molecule Name>
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide

>  <INPUT>
DTXSID40457130

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40457130

>  <PREFERRED_NAME>
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide

>  <CASRN>
852527-40-3

>  <INCHIKEY>
QGVHMBIQPGFCFW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)-1H-pyrrole-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O

>  <INCHI_STRING>
InChI=1S/C15H8F17NO2/c16-8(17,4-1-5-33-6(34)2-3-7(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-3H,1,4-5H2

>  <MOLECULAR_FORMULA>
C15H8F17NO2

>  <AVERAGE_MASS>
557.207

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
557.028357273

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutyramide
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.4630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -1.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.9260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -2.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -4.3890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -4.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -5.8520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -6.5709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -6.5709   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -8.0339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -8.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -8.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -7.9330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054  -10.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539  -10.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053  -10.9347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810  -12.3977   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4-Amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutyramide

>  <INPUT>
DTXSID3061211

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3061211

>  <PREFERRED_NAME>
N-(4-Amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutyramide

>  <CASRN>
847-51-8

>  <INCHIKEY>
STPOJASQXPXVMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(4-Amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
NC1=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H7F7N2O2/c11-8(12,9(13,14)10(15,16)17)7(21)19-5-2-1-4(18)3-6(5)20/h1-3,20H,18H2,(H,19,21)

>  <MOLECULAR_FORMULA>
C10H7F7N2O2

>  <AVERAGE_MASS>
320.167

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
320.039574614

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Bromophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -3.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -4.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -5.8098   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -6.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -5.7221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -7.9885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -7.9133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -7.9133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -9.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -9.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -9.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909  -10.8934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660  -12.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936  -10.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384  -10.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4-Bromophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID20896068

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896068

>  <PREFERRED_NAME>
N-(4-Bromophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
308-67-8

>  <INCHIKEY>
GZPNVRALAPIZMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(4-Bromophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5BrF7NO/c11-5-1-3-6(4-2-5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5BrF7NO

>  <AVERAGE_MASS>
368.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
366.944274

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -3.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -4.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -5.8098   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -6.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -5.7221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -7.9885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -7.9133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -7.9133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -9.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -9.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -9.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909  -10.8934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660  -12.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936  -10.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384  -10.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID60896067

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896067

>  <PREFERRED_NAME>
N-(4-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
79497-98-6

>  <INCHIKEY>
HDXNUYLOADWXAI-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(4-Chlorophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5ClF7NO/c11-5-1-3-6(4-2-5)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)

>  <MOLECULAR_FORMULA>
C10H5ClF7NO

>  <AVERAGE_MASS>
323.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.9947886

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Hydroxybutyl)-N-methyl-perfluoroheptanesulfonamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.3672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.8006   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.3773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.6528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.4288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    0.8869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -2.6483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -2.1432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -3.3627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -2.8577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -1.4904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -4.0771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -3.5721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166    0.2587   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369   -2.2048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218   -4.7915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2035   -4.2742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0041   -2.9069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5014   -5.4936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5707   -4.9886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9380   -5.6907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3714   -3.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8563   -6.2080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4-Hydroxybutyl)-N-methyl-perfluoroheptanesulfonamide

>  <INPUT>
DTXSID4071394

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4071394

>  <PREFERRED_NAME>
N-(4-Hydroxybutyl)-N-methyl-perfluoroheptanesulfonamide

>  <CASRN>
68298-89-5

>  <INCHIKEY>
PNBLAQHWLKUKEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(4-hydroxybutyl)-N-methylheptane-1-sulfonamide

>  <SMILES>
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H12F15NO3S/c1-28(4-2-3-5-29)32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h29H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H12F15NO3S

>  <AVERAGE_MASS>
535.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
535.029836869

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Hydroxybutyl)-N-methylperfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    1.5358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -1.3918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.3960   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.2520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.6239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    1.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.6438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.5039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.2280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    1.0319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -1.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -0.7559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -1.2479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    0.7799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.1478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -1.0079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.8519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392    0.5279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -2.3997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791   -1.2599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -1.8718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751    0.2760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271   -2.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149   -1.5118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    0.0240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630   -2.9037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7508   -1.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1467   -0.2280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4988   -3.1556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2866   -2.0158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8224   -2.2677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6825   -0.4799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0346   -3.4076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-(4-Hydroxybutyl)-N-methylperfluorooctanesulfonamide

>  <INPUT>
DTXSID0071332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0071332

>  <PREFERRED_NAME>
N-(4-Hydroxybutyl)-N-methylperfluorooctanesulfonamide

>  <CASRN>
68239-73-6

>  <INCHIKEY>
IARCBLTVLGDOGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(4-hydroxybutyl)-N-methyloctane-1-sulfonamide

>  <SMILES>
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H12F17NO3S/c1-31(4-2-3-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C13H12F17NO3S

>  <AVERAGE_MASS>
585.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
585.026643195

>  <MOL_FILE>
MOL_FILE

$$$$
N-(4-Nitrophenyl)perfluorobutanamide
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -2.8134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.3339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.3339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    0.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.7407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -1.2612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.2910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -2.6679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -1.1884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -2.3890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    0.1576   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578    0.2304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -0.9701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    1.5765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983   -0.8974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983    1.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865    0.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7388    0.5215   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5270    1.8675   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5270   -0.6791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
>  <Molecule Name>
N-(4-Nitrophenyl)perfluorobutanamide

>  <INPUT>
DTXSID60897039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897039

>  <PREFERRED_NAME>
N-(4-Nitrophenyl)perfluorobutanamide

>  <CASRN>
3869-06-5

>  <INCHIKEY>
HQOLLMKLYTYSHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(4-nitrophenyl)butanamide

>  <SMILES>
[O-][N+](=O)C1=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C10H5F7N2O3/c11-8(12,9(13,14)10(15,16)17)7(20)18-5-1-3-6(4-2-5)19(21)22/h1-4H,(H,18,20)

>  <MOLECULAR_FORMULA>
C10H5F7N2O3

>  <AVERAGE_MASS>
334.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
334.01883917

>  <MOL_FILE>
MOL_FILE

$$$$
N-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    1.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.6386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    3.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    3.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    4.7690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    4.7690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    6.2608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    7.0556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    7.0556   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    8.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    9.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    9.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    8.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   10.9808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   10.9808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    7.3002   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    9.5012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   11.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   11.7757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   11.0664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    8.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   13.3409   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   11.8613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    9.5868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   11.1643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID50896258

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896258

>  <PREFERRED_NAME>
N-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
162441-56-7

>  <INCHIKEY>
CNBJFNYJJAGHOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O

>  <INCHI_STRING>
InChI=1S/C18H8F7NO3/c19-16(20,17(21,22)18(23,24)25)15(29)26-11-7-3-6-10-12(11)14(28)9-5-2-1-4-8(9)13(10)27/h1-7H,(H,26,29)

>  <MOLECULAR_FORMULA>
C18H8F7NO3

>  <AVERAGE_MASS>
419.255

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Butan-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.3824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -2.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -4.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -4.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -5.8311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -6.5599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -6.5599   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -8.0177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -8.7466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -8.7466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423  -10.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Butan-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID60895732

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895732

>  <PREFERRED_NAME>
N-(Butan-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
75668-26-7

>  <INCHIKEY>
UVZZELJWFBMUIW-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(Butan-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8H10F7NO/c1-3-4(2)16-5(17)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3,(H,16,17)

>  <MOLECULAR_FORMULA>
C8H10F7NO

>  <AVERAGE_MASS>
269.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Carboxymethyl)-N,N-dimethyl-3-(methyl((perfluorohexyl)ethylsulfonyl)amino)-1-propanaminium
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.2196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.3674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.7145   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.8008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -2.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -0.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    0.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.1725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.2667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.7001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372   -0.5420   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    3.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    0.4805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.5008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046   -1.2442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380    0.8254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350   -1.7617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    3.8683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    1.2812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    3.3016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5721   -0.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    4.6690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    2.0820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    4.1023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6460    1.1334   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9395   -1.1457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395    2.8827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    5.4698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569    4.9031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9765    5.7038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4714    3.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    6.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  2  15   1  30  -1
M  END
>  <Molecule Name>
N-(Carboxymethyl)-N,N-dimethyl-3-(methyl((perfluorohexyl)ethylsulfonyl)amino)-1-propanaminium

>  <INPUT>
DTXSID30880554

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880554

>  <PREFERRED_NAME>
N-(Carboxymethyl)-N,N-dimethyl-3-(methyl((perfluorohexyl)ethylsulfonyl)amino)-1-propanaminium

>  <CASRN>
66008-71-7

>  <INCHIKEY>
IXKVVULTIBZSFS-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dimethyl{3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl)amino]propyl}azaniumyl)acetate

>  <SMILES>
CN(CCC[N+](C)(C)CC([O-])=O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H21F13N2O4S

>  <AVERAGE_MASS>
584.39

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.101444457

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Methyl)nonafluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4065   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -2.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    1.6247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.1040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    3.1767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    3.1767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    4.6559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    4.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    4.7287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    6.2079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    7.7599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    6.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    6.2807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Methyl)nonafluorobutanesulfonamide

>  <INPUT>
DTXSID1071373

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071373

>  <PREFERRED_NAME>
N-(Methyl)nonafluorobutanesulfonamide

>  <CASRN>
68298-12-4

>  <INCHIKEY>
GFZPUWKGPNHWHD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-methylbutane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H4F9NO2S/c1-15-18(16,17)5(13,14)3(8,9)2(6,7)4(10,11)12/h15H,1H3

>  <MOLECULAR_FORMULA>
C5H4F9NO2S

>  <AVERAGE_MASS>
313.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.981903014

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluoro-1-oxobutyl)aspartic acid 1-butyl ester
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.3868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -1.3151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -2.6899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.2152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -1.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.2750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -2.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396    0.1435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -2.3552   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459   -3.5387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230   -2.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -4.7103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2532   -2.1400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.8847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2413   -4.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0303   -0.8129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0184   -3.3116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0184   -5.8221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5606   -0.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3377    0.5858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8679    0.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-butyl ester

>  <INPUT>
DTXSID00897098

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897098

>  <PREFERRED_NAME>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-butyl ester

>  <CASRN>
88434-83-7

>  <INCHIKEY>
SNKIMEDNKDQKAP-UUEFVBAFSA-N

>  <IUPAC_NAME>
(3S)-4-Butoxy-3-(2,2,3,3,4,4,4-heptafluorobutanamido)-4-hydroxybutanoic acid

>  <SMILES>
CCCCOC(O)[C@H](CC(O)=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H16F7NO5/c1-2-3-4-25-8(23)6(5-7(21)22)20-9(24)10(13,14)11(15,16)12(17,18)19/h6,8,23H,2-5H2,1H3,(H,20,24)(H,21,22)/t6-,8?/s2

>  <MOLECULAR_FORMULA>
C12H16F7NO5

>  <AVERAGE_MASS>
387.251

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.09166976

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    1.3731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    0.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    2.7827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    3.4875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    2.0536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    4.1801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    5.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    3.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    5.6383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    6.9385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    5.9178   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    4.9943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    3.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413    5.9178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294    3.9250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    2.5640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995    6.1608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451    1.3853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6240    5.4439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7248    7.6919   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    0.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester

>  <INPUT>
DTXSID40897052

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897052

>  <PREFERRED_NAME>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester

>  <CASRN>
88435-83-0

>  <INCHIKEY>
GAHLLWWTAWUXEK-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanamido)-4-oxobutanoic acid (non-preferred name)

>  <SMILES>
CCOC(=O)C(CC(O)=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H10F7NO5/c1-2-23-6(21)4(3-5(19)20)18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)(H,19,20)

>  <MOLECULAR_FORMULA>
C10H10F7NO5

>  <AVERAGE_MASS>
357.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
357.044719567

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
Actelion Java MolfileCreator 1.0

 24 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -2.7637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -1.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -1.3160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.6919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -1.2442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.2752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.6201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.1725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    0.1436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -2.3569   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510   -3.5413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287   -2.2133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287   -4.7138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0467   -0.8853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2600   -2.1415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2600   -4.6420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0377   -0.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0377   -3.3140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0377   -5.8264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5691   -0.7418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3467    0.5862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester

>  <INPUT>
DTXSID80897096

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897096

>  <PREFERRED_NAME>
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester

>  <CASRN>
88436-09-3

>  <INCHIKEY>
CNKDXTSGYRCWFY-YFKPBYRVSA-N

>  <IUPAC_NAME>
(3S)-3-(2,2,3,3,4,4,4-Heptafluorobutanamido)-4-oxo-4-propoxybutanoic acid (non-preferred name)

>  <SMILES>
CCCOC(=O)[C@H](CC(O)=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F7NO5/c1-2-3-24-7(22)5(4-6(20)21)19-8(23)9(12,13)10(14,15)11(16,17)18/h5H,2-4H2,1H3,(H,19,23)(H,20,21)/t5-/m0/s1

>  <MOLECULAR_FORMULA>
C11H12F7NO5

>  <AVERAGE_MASS>
371.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.060369631

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluorobutanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.3680   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -1.2201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.8011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.6655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.9226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    3.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.6251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -2.1075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    4.7573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -0.7395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -3.3276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -2.8223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    5.5584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    5.5584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.9983   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401   -3.5248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732   -1.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -4.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    0.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267    2.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluorobutanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid

>  <INPUT>
DTXSID20882022

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20882022

>  <PREFERRED_NAME>
N-(Perfluorobutanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid

>  <CASRN>
172616-04-5

>  <INCHIKEY>
GYXGVPIUSNEEIR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)-beta-alanine

>  <SMILES>
CN(C)CCCN(CCC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C12H17F9N2O4S

>  <AVERAGE_MASS>
456.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
456.076531676

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluorobutanoyl)glutamic acid 1-ethyl ester
Actelion Java MolfileCreator 1.0

 24 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.3759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.6803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    2.7761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    3.4579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    2.0333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.1763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    5.1138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    3.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    5.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    6.8793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    5.8809   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    4.9677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    3.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    6.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917    4.0180   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    2.5813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2186    6.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    1.5585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1927    7.2811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    0.3409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7147    7.0376   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    8.7300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluorobutanoyl)glutamic acid 1-ethyl ester

>  <INPUT>
DTXSID00897154

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897154

>  <PREFERRED_NAME>
N-(Perfluorobutanoyl)glutamic acid 1-ethyl ester

>  <CASRN>
88435-87-4

>  <INCHIKEY>
FYWCNWDCUWMVFO-RXMQYKEDSA-N

>  <IUPAC_NAME>
(4R)-5-Ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanamido)-5-oxopentanoic acid (non-preferred name)

>  <SMILES>
CCOC(=O)[C@@H](CCC(O)=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F7NO5/c1-2-24-7(22)5(3-4-6(20)21)19-8(23)9(12,13)10(14,15)11(16,17)18/h5H,2-4H2,1H3,(H,19,23)(H,20,21)/t5-/m1/s1

>  <MOLECULAR_FORMULA>
C11H12F7NO5

>  <AVERAGE_MASS>
371.208

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.060369631

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluoroheptanoyl)-3-aminopropanoic acid
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -1.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.3868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.9022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -0.4119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -1.5993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    0.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.7083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    1.1631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    2.4959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    1.9507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    3.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545    0.7754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    2.7382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091    4.0831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2873    1.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    3.5257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9052    5.0766   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1774    2.8351   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5222    3.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8671    2.9320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2120    3.7196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5568    3.0290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2846    5.2704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluoroheptanoyl)-3-aminopropanoic acid

>  <INPUT>
DTXSID90897027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897027

>  <PREFERRED_NAME>
N-(Perfluoroheptanoyl)-3-aminopropanoic acid

>  <CASRN>
160845-44-3

>  <INCHIKEY>
WRCYUMJBOHRCEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoyl)-beta-alanine

>  <SMILES>
OC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F13NO3/c11-5(12,4(27)24-2-1-3(25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H2,(H,24,27)(H,25,26)

>  <MOLECULAR_FORMULA>
C10H6F13NO3

>  <AVERAGE_MASS>
435.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
435.014009176

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Perfluorohexanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.2072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.3536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.6951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    0.7926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.4146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    2.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    1.5731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.8047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.6584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    2.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -2.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    2.4633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.1585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    3.7193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.1705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -2.7071   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.4512   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    4.0241   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069    1.9633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    4.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    3.9632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.8168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5605    2.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    5.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214    4.7558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4750    5.5484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9141    3.5486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    6.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Perfluorohexanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid

>  <INPUT>
DTXSID00882020

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00882020

>  <PREFERRED_NAME>
N-(Perfluorohexanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid

>  <CASRN>
141607-32-1

>  <INCHIKEY>
VXOHBWROOXTGPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)-beta-alanine

>  <SMILES>
CN(C)CCCN(CCC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H17F13N2O4S/c1-28(2)5-3-6-29(7-4-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3-7H2,1-2H3,(H,30,31)

>  <MOLECULAR_FORMULA>
C14H17F13N2O4S

>  <AVERAGE_MASS>
556.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.070144328

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Phenylmethyl)perfluorobutanamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.6787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.9543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.0702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -2.6213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -2.0128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -3.2884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -2.6798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -1.8139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -4.1544   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -4.8214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374   -6.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -6.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -6.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -8.4491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -8.4491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -9.1162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Phenylmethyl)perfluorobutanamide

>  <INPUT>
DTXSID80880160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880160

>  <PREFERRED_NAME>
N-(Phenylmethyl)perfluorobutanamide

>  <CASRN>
560-02-1

>  <INCHIKEY>
JGYHLDPCXQPJCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H8F7NO/c12-9(13,10(14,15)11(16,17)18)8(20)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO

>  <AVERAGE_MASS>
303.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Phenylmethyl)perfluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.0737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    0.0737   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4254   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -2.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    1.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.6466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    3.1458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -3.5513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    3.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    3.2195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    4.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -4.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    4.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    4.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    6.2916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -5.6772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -5.6772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    7.8645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    6.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    6.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -6.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Phenylmethyl)perfluorobutanesulfonamide

>  <INPUT>
DTXSID7071369

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7071369

>  <PREFERRED_NAME>
N-(Phenylmethyl)perfluorobutanesulfonamide

>  <CASRN>
68298-07-7

>  <INCHIKEY>
WZKSJOOHUDPYFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H8F9NO2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)24(22,23)21-6-7-4-2-1-3-5-7/h1-5,21H,6H2

>  <MOLECULAR_FORMULA>
C11H8F9NO2S

>  <AVERAGE_MASS>
389.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.013203143

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Phenylmethyl)perfluoroheptanesulfonamide
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4189   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    1.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    3.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -3.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    3.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    4.6969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -4.2321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    4.7703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    4.7703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    6.2625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -5.6510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -5.6510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    6.3359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    6.3359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    7.8282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -6.3482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    7.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    7.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    9.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    9.4672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    9.4672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   10.9594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   12.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   11.0328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   11.0328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Phenylmethyl)perfluoroheptanesulfonamide

>  <INPUT>
DTXSID6071372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071372

>  <PREFERRED_NAME>
N-(Phenylmethyl)perfluoroheptanesulfonamide

>  <CASRN>
68298-10-2

>  <INCHIKEY>
ZJIFWMOMOPJFRZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H8F15NO2S/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)33(31,32)30-6-7-4-2-1-3-5-7/h1-5,30H,6H2

>  <MOLECULAR_FORMULA>
C14H8F15NO2S

>  <AVERAGE_MASS>
539.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
539.003622121

>  <MOL_FILE>
MOL_FILE

$$$$
N-(Phenylmethyl)perfluorohexanesulfonamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4206   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -2.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    1.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    1.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    3.1351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -3.5393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    3.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    3.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    4.7027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -4.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -4.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.7762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    4.7762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    6.2703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -5.6579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -5.6579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    6.3437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    6.3437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    7.8378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -6.3560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    7.9113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    7.9113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    9.4054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   10.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    9.4789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    9.4789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-(Phenylmethyl)perfluorohexanesulfonamide

>  <INPUT>
DTXSID1071371

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071371

>  <PREFERRED_NAME>
N-(Phenylmethyl)perfluorohexanesulfonamide

>  <CASRN>
68298-09-9

>  <INCHIKEY>
ZEIOJAPXFDPENM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H8F13NO2S/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)30(28,29)27-6-7-4-2-1-3-5-7/h1-5,27H,6H2

>  <MOLECULAR_FORMULA>
C13H8F13NO2S

>  <AVERAGE_MASS>
489.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.006815795

>  <MOL_FILE>
MOL_FILE

$$$$
N-2-Pyridinylperfluoro-2-(2-propoxypropoxy)propanamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.5236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.9482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.6104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -1.5608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -2.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.2477   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -2.8491   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -2.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -3.4809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -4.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -2.8863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -4.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -3.4809   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -5.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -1.5732   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -4.1746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -4.1002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -4.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -6.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -6.8007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -1.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912   -4.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -2.5146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -5.5372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -4.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -2.8987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -2.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -5.6363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162   -4.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   -5.7230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   -2.7005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   -4.3728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
N-2-Pyridinylperfluoro-2-(2-propoxypropoxy)propanamide

>  <INPUT>
DTXSID30897546

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897546

>  <PREFERRED_NAME>
N-2-Pyridinylperfluoro-2-(2-propoxypropoxy)propanamide

>  <CASRN>
31339-60-3

>  <INCHIKEY>
GFEIOLADCGRWGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(pyridin-2-yl)propanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)NC1=CC=CC=N1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14H5F17N2O3/c15-7(10(19,20)21,6(34)33-5-3-1-2-4-32-5)35-14(30,31)9(18,12(25,26)27)36-13(28,29)8(16,17)11(22,23)24/h1-4H,(H,32,33,34)

>  <MOLECULAR_FORMULA>
C14H5F17N2O3

>  <AVERAGE_MASS>
572.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
572.0028708

>  <MOL_FILE>
MOL_FILE

$$$$
N-2-Pyridinylperfluorobutanamide
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.5923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.4287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.1680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    2.9642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.4698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    3.5398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    4.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.8417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    4.8994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    6.2713   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    4.9729   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    3.7603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    3.8338   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    2.5355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406    2.6212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
N-2-Pyridinylperfluorobutanamide

>  <INPUT>
DTXSID50897028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897028

>  <PREFERRED_NAME>
N-2-Pyridinylperfluorobutanamide

>  <CASRN>
283172-09-8

>  <INCHIKEY>
PDIASJVTCFSDDH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(pyridin-2-yl)butanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=N1

>  <INCHI_STRING>
InChI=1S/C9H5F7N2O/c10-7(11,8(12,13)9(14,15)16)6(19)18-5-3-1-2-4-17-5/h1-4H,(H,17,18,19)

>  <MOLECULAR_FORMULA>
C9H5F7N2O

>  <AVERAGE_MASS>
290.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.02900993

>  <MOL_FILE>
MOL_FILE

$$$$
N-2-Pyrimidinylperfluoro-2-(2-propoxypropoxy)propanamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.1624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.6743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -2.7988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -1.2870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -2.5114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.3374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -2.9113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -1.6993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -3.2361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -3.7234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -3.1112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -4.4481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -2.9113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729   -4.9479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -4.4606   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.8867   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -3.3736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -5.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -6.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -4.6605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -2.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -1.7743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -4.8230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2715   -3.2986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -3.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -1.6993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -4.7480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209   -3.2236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460   -4.6730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460   -1.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703   -3.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
N-2-Pyrimidinylperfluoro-2-(2-propoxypropoxy)propanamide

>  <INPUT>
DTXSID70897545

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897545

>  <PREFERRED_NAME>
N-2-Pyrimidinylperfluoro-2-(2-propoxypropoxy)propanamide

>  <CASRN>
340131-92-2

>  <INCHIKEY>
VPTHWNGRLDBEJL-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(pyrimidin-2-yl)propanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)NC1=NC=CC=N1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H4F17N3O3/c14-6(9(18,19)20,4(34)33-5-31-2-1-3-32-5)35-13(29,30)8(17,11(24,25)26)36-12(27,28)7(15,16)10(21,22)23/h1-3H,(H,31,32,33,34)

>  <MOLECULAR_FORMULA>
C13H4F17N3O3

>  <AVERAGE_MASS>
573.166

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
572.998119772

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -1.2753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.4575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.5830   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.2774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    1.5668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -0.7470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -0.9656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    0.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.0364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    2.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143    1.8037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -0.2004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9616   -1.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -1.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8908    0.6194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738    1.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4374   -0.5830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576    0.9474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulphonamide

>  <INPUT>
DTXSID4059831

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059831

>  <PREFERRED_NAME>
N-Allyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulphonamide

>  <CASRN>
335-97-7

>  <INCHIKEY>
YJJPIVVOMTXOQC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(prop-2-en-1-yl)pentane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C8H6F11NO2S/c1-2-3-20-23(21,22)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2,20H,1,3H2

>  <MOLECULAR_FORMULA>
C8H6F11NO2S

>  <AVERAGE_MASS>
389.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.994359404

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4074   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.1110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    1.6257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -3.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    3.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    3.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    4.6588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -4.2099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    4.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    4.7316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    6.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    6.2846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    6.2846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    7.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    7.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    7.8375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    9.3176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    9.3904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    9.3904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   10.8706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   12.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   10.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   10.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonamide

>  <INPUT>
DTXSID7070501

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070501

>  <PREFERRED_NAME>
N-Allyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonamide

>  <CASRN>
67584-49-0

>  <INCHIKEY>
BWDDXILIAIZLEX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(prop-2-en-1-yl)heptane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C10H6F15NO2S/c1-2-3-26-29(27,28)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h2,26H,1,3H2

>  <MOLECULAR_FORMULA>
C10H6F15NO2S

>  <AVERAGE_MASS>
489.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
488.987972056

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allyl-N-ethylheptadecafluorooctanesulphonamide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.3636   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.2162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7985   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.3709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.6511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -1.9287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -1.4250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.8845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    3.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -2.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -2.1375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.1720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.7739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -3.3537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -2.8500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.4864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -4.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179   -3.5625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164   -2.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054   -4.7787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815   -4.2750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9800   -2.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690   -5.4912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5451   -4.9875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3436   -3.6240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8326   -6.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9087   -5.6878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2723   -6.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7072   -4.3242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2085   -6.9039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allyl-N-ethylheptadecafluorooctanesulphonamide

>  <INPUT>
DTXSID7067033

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7067033

>  <PREFERRED_NAME>
N-Allyl-N-ethylheptadecafluorooctanesulphonamide

>  <CASRN>
24924-36-5

>  <INCHIKEY>
ALIDKXPAUJUDJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(prop-2-en-1-yl)octane-1-sulfonamide

>  <SMILES>
CCN(CC=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F17NO2S/c1-3-5-31(4-2)34(32,33)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C13H10F17NO2S

>  <AVERAGE_MASS>
567.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
567.016078511

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allylheptadecafluorooctanesulphonamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4066   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.1099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.1043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -3.5166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    3.1770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    3.1770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    4.6564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -4.2199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.7292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    4.7292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    6.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    6.2813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    6.2813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    7.7607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    7.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    7.8334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    9.3128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    9.3856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    9.3856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   10.8650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   10.9377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   10.9377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   12.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   13.9692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   12.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   12.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allylheptadecafluorooctanesulphonamide

>  <INPUT>
DTXSID8059976

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059976

>  <PREFERRED_NAME>
N-Allylheptadecafluorooctanesulphonamide

>  <CASRN>
423-86-9

>  <INCHIKEY>
QDPPBTYBIPLUFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(prop-2-en-1-yl)octane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C11H6F17NO2S/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2,29H,1,3H2

>  <MOLECULAR_FORMULA>
C11H6F17NO2S

>  <AVERAGE_MASS>
539.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.984778382

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allylperfluoro-2-(2-propoxypropoxy)propanamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.7901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.9564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -1.0033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -3.1102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -2.9597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -2.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -4.3643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.4957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -4.3266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.2792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -3.4989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -1.0409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -4.0884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -2.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -3.0224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -4.8659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -3.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -0.8152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -2.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355   -4.0257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -5.6685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -3.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -6.0197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -6.8223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959   -5.0666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -7.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -6.2203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -7.9761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -8.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allylperfluoro-2-(2-propoxypropoxy)propanamide

>  <INPUT>
DTXSID10897544

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897544

>  <PREFERRED_NAME>
N-Allylperfluoro-2-(2-propoxypropoxy)propanamide

>  <CASRN>
174080-50-3

>  <INCHIKEY>
BUSXJIQRFNBMLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-(prop-2-en-1-yl)propanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)NCC=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H6F17NO3/c1-2-3-30-4(31)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2,(H,30,31)

>  <MOLECULAR_FORMULA>
C12H6F17NO3

>  <AVERAGE_MASS>
535.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
535.007621828

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allylperfluoro-2-propoxypropanamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.1979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -2.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -0.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    0.3751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -1.6093   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    0.9317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -1.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.0043   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    2.2748   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -2.9404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -1.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    2.3474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -2.8678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    0.0847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626   -1.3915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    3.6906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352   -2.7952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352    0.1573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1115   -1.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    3.7632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
>  <Molecule Name>
N-Allylperfluoro-2-propoxypropanamide

>  <INPUT>
DTXSID10897524

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897524

>  <PREFERRED_NAME>
N-Allylperfluoro-2-propoxypropanamide

>  <CASRN>
165663-65-0

>  <INCHIKEY>
JQQZWNQVWNPMOY-UHFFFAOYSA-N

>  <IUPAC_NAME>
(1E)-2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-N-(prop-2-en-1-yl)propanimidic acid

>  <SMILES>
O\C(=N\CC=C)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H6F11NO2/c1-2-3-21-4(22)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1,3H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C9H6F11NO2

>  <AVERAGE_MASS>
369.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
369.02228823

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allylperfluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.0738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.0738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5753   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -1.3537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.3537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -2.8552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    3.9505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -2.7813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -2.7813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -4.2828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    4.7504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -4.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -4.2089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -5.7103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -7.1379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -5.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -5.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allylperfluorobutanesulfonamide

>  <INPUT>
DTXSID9068243

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9068243

>  <PREFERRED_NAME>
N-Allylperfluorobutanesulfonamide

>  <CASRN>
40630-65-7

>  <INCHIKEY>
CZDUSUUDDSHUFI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(prop-2-en-1-yl)butane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C7H6F9NO2S/c1-2-3-17-20(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1,3H2

>  <MOLECULAR_FORMULA>
C7H6F9NO2S

>  <AVERAGE_MASS>
339.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
338.997553078

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allylperfluorononanamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.1009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.1853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    1.5510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.1891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    1.7023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.2522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -1.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    0.3152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4184   -1.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    1.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0073    0.3909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0830   -0.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956    1.9167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5835    0.4666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096   -0.9079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7475    1.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472    0.5422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3489   -0.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4120    2.0680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6730    0.6683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1521    2.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0387   -0.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1988    0.6809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6905   -0.6305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0058    1.9924   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3627    3.2912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2706    4.4891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7712    4.5017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
N-Allylperfluorononanamide

>  <INPUT>
DTXSID70897020

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897020

>  <PREFERRED_NAME>
N-Allylperfluorononanamide

>  <CASRN>
221466-77-9

>  <INCHIKEY>
BOYMGTNGVSVGAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(prop-2-en-1-yl)nonanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C12H6F17NO/c1-2-3-30-4(31)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2,(H,30,31)

>  <MOLECULAR_FORMULA>
C12H6F17NO

>  <AVERAGE_MASS>
503.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.017792588

>  <MOL_FILE>
MOL_FILE

$$$$
N-Allyltridecafluorohexanesulphonamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4080   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -2.1121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    1.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.1074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -3.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    3.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    3.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    4.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -4.2120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    4.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    4.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.2148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    6.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    6.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    7.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    7.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    7.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    9.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   10.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    9.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    9.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-Allyltridecafluorohexanesulphonamide

>  <INPUT>
DTXSID2070500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070500

>  <PREFERRED_NAME>
N-Allyltridecafluorohexanesulphonamide

>  <CASRN>
67584-48-9

>  <INCHIKEY>
OEYYQKXFSDVKJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(prop-2-en-1-yl)hexane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC=C

>  <INCHI_STRING>
InChI=1S/C9H6F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2,23H,1,3H2

>  <MOLECULAR_FORMULA>
C9H6F13NO2S

>  <AVERAGE_MASS>
439.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
438.99116573

>  <MOL_FILE>
MOL_FILE

$$$$
N-Benzoyl-3'-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2'-deoxy-5'-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}cytidine
Actelion Java MolfileCreator 1.0

 87 92  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.0499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.1732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    1.4478   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.3480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.9735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.5601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.5961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -2.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    2.7084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    4.2062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    0.4743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    3.0953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -2.9955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -0.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -3.6071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.9595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.8238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -5.0299   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -1.7723   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    0.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -5.4917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -5.9286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    1.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    1.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507   -0.7239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -4.4558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -6.9271   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -7.3514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    2.9580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860    1.0235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    1.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    2.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -0.2746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -7.8132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    4.0689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    2.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    2.3090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    4.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221   -1.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -3.1203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -9.2361   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.6944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    3.8442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979   -2.6710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -9.6979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8586    4.8053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    5.0050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464   -3.6695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -8.6619   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732  -11.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093    6.3654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    6.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222   -5.0549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998  -12.0069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835  -11.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833   -6.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618  -13.4173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454  -13.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -7.0269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0943   -4.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443   -7.0768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595  -13.8791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836   -8.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0553   -5.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0054   -8.0878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -9.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0164   -6.9770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9664   -9.0988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8057  -10.0598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9774   -7.9880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9275  -10.1098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9385   -8.9989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7667  -11.0708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8885  -11.1207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8995  -10.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7278  -12.0818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8496  -12.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8606  -11.0209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6888  -13.0928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106  -13.1427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -14.1037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8216  -12.0319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7717  -14.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  3  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 30 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 40  2  0  0  0  0
 34 41  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 46  2  0  0  0  0
 41 47  2  0  0  0  0
 43 48  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  2  0  0  0  0
 49 54  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 54 58  2  0  0  0  0
 54 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  2  0  0  0  0
 60 63  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 61 66  2  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 16 18  1  0  0  0  0
 31 38  1  0  0  0  0
 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 44 48  1  0  0  0  0
 62 66  1  0  0  0  0
M  END
>  <Molecule Name>
N-Benzoyl-3'-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2'-deoxy-5'-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}cytidine

>  <INPUT>
DTXSID20897090

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897090

>  <PREFERRED_NAME>
N-Benzoyl-3'-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2'-deoxy-5'-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}cytidine

>  <CASRN>
1401422-19-2

>  <INCHIKEY>
TXKZBRQFTAORHN-PXGSZKCMSA-N

>  <IUPAC_NAME>
N-Benzoyl-3'-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2'-deoxy-5'-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}cytidine

>  <SMILES>
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)N1C=CC(NC(=O)C2=CC=CC=C2)=NC1=O)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C56H55F17N5O8P/c1-33(2)78(34(3)4)87(84-30-10-28-74)86-42-31-45(77-29-26-44(76-47(77)80)75-46(79)36-11-8-7-9-12-36)85-43(42)32-83-49(38-17-21-40(81-5)22-18-38,39-19-23-41(82-6)24-20-39)37-15-13-35(14-16-37)25-27-48(57,58)50(59,60)51(61,62)52(63,64)53(65,66)54(67,68)55(69,70)56(71,72)73/h7-9,11-24,26,29,33-34,42-43,45H,10,25,27,30-32H2,1-6H3,(H,75,76,79,80)/t42-,43+,45+,87?/m0/s1

>  <MOLECULAR_FORMULA>
C56H55F17N5O8P

>  <AVERAGE_MASS>
1280.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1279.35167952

>  <MOL_FILE>
MOL_FILE

$$$$
N-Benzyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.9120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.4007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -3.7439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.6487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -3.1829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -2.3127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -2.3356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -4.6255   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -3.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.9274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -2.9882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -5.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -4.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7092   -1.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -3.6523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -6.7207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327   -4.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -4.9002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -2.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -7.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -7.3847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -8.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -8.8273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -9.5143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
N-Benzyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <INPUT>
DTXSID90896550

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896550

>  <PREFERRED_NAME>
N-Benzyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <CASRN>
82970-41-0

>  <INCHIKEY>
MBYGYAYBAZPQOT-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)NCC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H8F11NO2/c14-9(11(17,18)19,8(26)25-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2,(H,25,26)

>  <MOLECULAR_FORMULA>
C13H8F11NO2

>  <AVERAGE_MASS>
419.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.037938295

>  <MOL_FILE>
MOL_FILE

$$$$
N-Benzylheptadecafluorooctane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4208   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.1189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    3.1355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -3.5397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    3.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    3.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    4.7033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -4.2379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -4.2379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    4.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.7768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    6.2711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -5.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -5.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    6.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    6.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    7.8388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -6.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    7.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    7.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    9.4066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    9.4801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    9.4801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   10.9744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   11.0479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   11.0479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   12.5421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   14.1099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   12.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   12.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
N-Benzylheptadecafluorooctane-1-sulphonamide

>  <INPUT>
DTXSID2068557

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2068557

>  <PREFERRED_NAME>
N-Benzylheptadecafluorooctane-1-sulphonamide

>  <CASRN>
50598-29-3

>  <INCHIKEY>
GRXIBAUTCQPULC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Benzyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2

>  <MOLECULAR_FORMULA>
C15H8F17NO2S

>  <AVERAGE_MASS>
589.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
589.000428447

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.8157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.2086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.6313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.3890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    2.4470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.2047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.2627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    4.8689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.5348   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    3.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.6227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    3.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809    2.7105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID10895702

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895702

>  <PREFERRED_NAME>
N-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
377-67-3

>  <INCHIKEY>
VVMBYVDOZXJXRJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F7NO/c1-2-3-4-16-5(17)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3,(H,16,17)

>  <MOLECULAR_FORMULA>
C8H10F7NO

>  <AVERAGE_MASS>
269.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.8143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.4260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.6287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    3.0193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.3884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    2.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    3.8336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    1.2027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    3.2573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    4.6480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    2.0170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    4.0717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    5.6753   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418    3.3450   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    4.1594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9224    3.4327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627    4.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4030    3.5204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <INPUT>
DTXSID30895961

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895961

>  <PREFERRED_NAME>
N-Butyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <CASRN>
73602-44-5

>  <INCHIKEY>
BPKHCGPAWIBCPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <SMILES>
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H10F9NO/c1-2-3-4-19-5(20)6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C9H10F9NO

>  <AVERAGE_MASS>
319.171

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
319.061867413

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -2.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -4.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -4.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -5.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -5.7228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -7.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -7.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -8.6966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -8.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -8.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248  -10.1461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122  -10.8708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118  -10.8708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867  -12.3202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737  -13.0324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487  -14.4819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356  -15.2066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <INPUT>
DTXSID10896012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896012

>  <PREFERRED_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <CASRN>
570420-18-7

>  <INCHIKEY>
GHDJJZIELAHLLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <SMILES>
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F13NO/c1-2-3-4-25-5(26)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3,(H,25,26)

>  <MOLECULAR_FORMULA>
C11H10F13NO

>  <AVERAGE_MASS>
419.186

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
419.055480065

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.8128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    2.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.4252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.6256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    3.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.3876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.4384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    3.8264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    3.2512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    4.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.0132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    4.0640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    5.4520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    2.8260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    4.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    6.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    3.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    5.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529    7.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910    4.4516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037    6.5024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286    8.1030   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416    5.7771   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3796    6.5899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6175    5.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555    6.6775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0935    5.9522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <INPUT>
DTXSID30896019

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896019

>  <PREFERRED_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <CASRN>
37696-83-6

>  <INCHIKEY>
CWRVUMYBNHZJOL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <SMILES>
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F15NO/c1-2-3-4-28-5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,28,29)

>  <MOLECULAR_FORMULA>
C12H10F15NO

>  <AVERAGE_MASS>
469.194

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.052286391

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.4374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.6123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.9996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.3750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    2.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.8120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.1874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494    3.2371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    4.6244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.9997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    4.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    5.4368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    2.8121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241    4.8619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117    6.2492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    3.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614    5.6743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    7.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    4.4369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    6.4742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864    7.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    5.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1361    7.2866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611    8.8864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734    6.5617   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6108    7.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8481    6.6492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855    7.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3228    6.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <INPUT>
DTXSID90896030

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896030

>  <PREFERRED_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <CASRN>
73602-42-3

>  <INCHIKEY>
UIDMHGBETJKWEZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <SMILES>
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F17NO/c1-2-3-4-31-5(32)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3,(H,31,32)

>  <MOLECULAR_FORMULA>
C13H10F17NO

>  <AVERAGE_MASS>
519.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.049092717

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.3303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    1.6931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.2177   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.2577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    1.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -1.9591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -1.9591   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    2.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.8707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    2.9024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -3.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    2.2131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    3.6884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    4.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -4.0512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    5.2364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    5.5871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053    5.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323    3.5554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -5.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    5.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    5.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    6.7843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3406   -6.1555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    6.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    6.8569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    8.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    9.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    8.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    8.4048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <INPUT>
DTXSID60896547

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896547

>  <PREFERRED_NAME>
N-Butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <CASRN>
178167-72-1

>  <INCHIKEY>
YOWKRWQKPXEGCO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide

>  <SMILES>
CCCCNC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H10F17NO3/c1-2-3-4-31-5(32)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h2-4H2,1H3,(H,31,32)

>  <MOLECULAR_FORMULA>
C13H10F17NO3

>  <AVERAGE_MASS>
551.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
551.038921957

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -0.7132   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.7992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.2173   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.4346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.1435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.6517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.1518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.7297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.3608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.0165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    3.5289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    4.0945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -3.5781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462   -2.2870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    3.3814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    4.8938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    5.4594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454   -3.5043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    4.7462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    6.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    6.8242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    6.1111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    7.6234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    8.1891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    7.4759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    8.9883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    9.5539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   10.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    8.8407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   10.3531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide

>  <INPUT>
DTXSID6071407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071407

>  <PREFERRED_NAME>
N-Butyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide

>  <CASRN>
68310-02-1

>  <INCHIKEY>
WIUXGCKDKOYUAL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)heptane-1-sulfonamide

>  <SMILES>
CCCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H14F15NO3S/c1-2-3-4-29(5-6-30)33(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h30H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C13H14F15NO3S

>  <AVERAGE_MASS>
549.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.045486934

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butylheptadecafluoro-N-(2-hydroxyethyl)octanesulphonamide
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.0742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5834   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    2.3875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    2.3875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.6576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.3607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.1484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    3.9709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.6824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.7318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    0.2227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    4.7750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    2.4864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -1.2123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    1.8061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.7813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.8803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    0.3711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    1.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -1.0638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    0.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.0287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355   -0.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    0.5196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9705   -0.9154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9705    2.1030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    0.5938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    2.1772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055   -0.8412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9146    0.6680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butylheptadecafluoro-N-(2-hydroxyethyl)octanesulphonamide

>  <INPUT>
DTXSID7062295

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7062295

>  <PREFERRED_NAME>
N-Butylheptadecafluoro-N-(2-hydroxyethyl)octanesulphonamide

>  <CASRN>
2263-09-4

>  <INCHIKEY>
AQWROZBAYZBWIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide

>  <SMILES>
CCCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H14F17NO3S/c1-2-3-4-32(5-6-33)36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h33H,2-6H2,1H3

>  <MOLECULAR_FORMULA>
C14H14F17NO3S

>  <AVERAGE_MASS>
599.3

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.04229326

>  <MOL_FILE>
MOL_FILE

$$$$
N-Butylperfluorooctane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.2448   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    1.3736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.7941   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.6653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.9101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    0.7082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.9229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.5754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -3.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -2.6827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    1.0516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884   -1.3092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -3.9275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -3.3481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.9745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -4.5929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2414   -4.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0355   -2.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -5.2582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6150   -4.6787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -3.3051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -5.9235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9885   -5.3548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3621   -6.0201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826   -3.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3232   -6.5996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-Butylperfluorooctane-1-sulfonamide

>  <INPUT>
DTXSID00622963

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00622963

>  <PREFERRED_NAME>
N-Butylperfluorooctane-1-sulfonamide

>  <CASRN>
31506-34-0

>  <INCHIKEY>
UUZCNLZINSJLSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

>  <SMILES>
CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H10F17NO2S

>  <AVERAGE_MASS>
555.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
555.016078511

>  <MOL_FILE>
MOL_FILE

$$$$
N-Chloro-2,2,3,3,4,4,4-heptafluorobutanimidamide
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5534   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.3423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.6384   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    3.8957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    3.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    5.4492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    5.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    5.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    7.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    8.5560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    7.0754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    7.0754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
N-Chloro-2,2,3,3,4,4,4-heptafluorobutanimidamide

>  <INPUT>
DTXSID60895318

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895318

>  <PREFERRED_NAME>
N-Chloro-2,2,3,3,4,4,4-heptafluorobutanimidamide

>  <CASRN>
13050-20-9

>  <INCHIKEY>
MYGNZRIQAZMQDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Chloro-2,2,3,3,4,4,4-heptafluorobutanimidamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=N)NCl

>  <INCHI_STRING>
InChI=1S/C4H2ClF7N2/c5-14-1(13)2(6,7)3(8,9)4(10,11)12/h(H2,13,14)

>  <MOLECULAR_FORMULA>
C4H2ClF7N2

>  <AVERAGE_MASS>
246.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
245.9794729

>  <MOL_FILE>
MOL_FILE

$$$$
N-Cyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.8438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -2.8438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -4.3034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -4.3034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -6.5558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -6.5558   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -8.0154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -8.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -8.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040  -10.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464  -10.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007  -10.9347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
N-Cyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID30896034

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896034

>  <PREFERRED_NAME>
N-Cyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
56663-38-8

>  <INCHIKEY>
MWKPDUBQHYIABV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Cyclohexyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1

>  <INCHI_STRING>
InChI=1S/C10H12F7NO/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h6H,1-5H2,(H,18,19)

>  <MOLECULAR_FORMULA>
C10H12F7NO

>  <AVERAGE_MASS>
295.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.080711151

>  <MOL_FILE>
MOL_FILE

$$$$
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
Actelion Java MolfileCreator 1.0

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.3802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -2.8358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -2.8358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -4.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -4.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -4.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -5.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -5.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -7.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -7.2023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -7.2023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -8.7331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -8.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -8.6578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270  -10.1886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152  -10.9164   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198  -10.9164   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951  -12.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529  -13.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878  -13.0997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281  -14.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631  -14.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209  -15.2829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <INPUT>
DTXSID30896155

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896155

>  <PREFERRED_NAME>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <CASRN>
73602-45-6

>  <INCHIKEY>
GENXHGFFMLZNRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1

>  <INCHI_STRING>
InChI=1S/C13H12F13NO/c14-8(15,7(28)27-6-4-2-1-3-5-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6H,1-5H2,(H,27,28)

>  <MOLECULAR_FORMULA>
C13H12F13NO

>  <AVERAGE_MASS>
445.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.071130129

>  <MOL_FILE>
MOL_FILE

$$$$
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.3800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -5.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -5.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -7.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -7.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -7.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -8.7315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -8.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -8.6562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269  -10.1868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284  -10.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327  -10.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022  -11.6420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531  -11.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080  -11.5667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774  -13.0973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645  -13.8123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700  -13.8123   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452  -15.2676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033  -15.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378  -15.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785  -17.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130  -17.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711  -18.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <INPUT>
DTXSID00896167

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896167

>  <PREFERRED_NAME>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <CASRN>
73602-46-7

>  <INCHIKEY>
ISODSYQUAODSLH-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1

>  <INCHI_STRING>
InChI=1S/C15H12F17NO/c16-8(17,7(34)33-6-4-2-1-3-5-6)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6H,1-5H2,(H,33,34)

>  <MOLECULAR_FORMULA>
C15H12F17NO

>  <AVERAGE_MASS>
545.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.064742781

>  <MOL_FILE>
MOL_FILE

$$$$
N-Cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -1.2320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.3676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6782   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.8477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -2.1023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.3843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.2153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -2.5883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -2.5883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    0.4634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    3.0630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    2.5431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -3.8994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -3.8994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.9107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    3.3908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -5.2105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -5.2105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    4.2385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    2.1588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    4.7584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -5.6965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-Cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <INPUT>
DTXSID20896169

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896169

>  <PREFERRED_NAME>
N-Cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <CASRN>
1456900-48-3

>  <INCHIKEY>
IQHFWDNZUPFZQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC1CCCCCCC1

>  <INCHI_STRING>
InChI=1S/C12H16F9NO2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)22-8-6-4-2-1-3-5-7-8/h8,22H,1-7H2

>  <MOLECULAR_FORMULA>
C12H16F9NO2S

>  <AVERAGE_MASS>
409.31

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
409.0758034

>  <MOL_FILE>
MOL_FILE

$$$$
N-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -0.7091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.9762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.6975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -2.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.0232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -2.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -3.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -0.6859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -2.7667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -4.2314   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -1.8948   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -2.5691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367   -2.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038   -1.4996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6709   -2.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9380   -1.3136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -2.0343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4722   -1.1625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7393   -1.8716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0064   -0.9997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID20895955

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895955

>  <PREFERRED_NAME>
N-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
120219-44-5

>  <INCHIKEY>
MJKJTIXPWVPDKF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H22F7NO/c1-2-3-4-5-6-7-8-9-10-22-11(23)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H22F7NO

>  <AVERAGE_MASS>
353.325

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.158961473

>  <MOL_FILE>
MOL_FILE

$$$$
N-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.6663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.9403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -2.6182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.0701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -2.0104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -3.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.5961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -2.6884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -4.1611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.8234   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -2.5014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -1.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -2.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4665   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7406   -2.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0146   -1.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   -1.9403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5627   -1.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8368   -1.7533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1109   -0.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3849   -1.5663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6590   -0.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID00895973

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895973

>  <PREFERRED_NAME>
N-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
2284-51-7

>  <INCHIKEY>
UTGSQSVMPFAJMN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H26F7NO/c1-2-3-4-5-6-7-8-9-10-11-12-24-13(25)14(17,18)15(19,20)16(21,22)23/h2-12H2,1H3,(H,24,25)

>  <MOLECULAR_FORMULA>
C16H26F7NO

>  <AVERAGE_MASS>
381.379

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.190261602

>  <MOL_FILE>
MOL_FILE

$$$$
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -0.6634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -1.9321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    0.7449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.3385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -2.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -2.0019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -3.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.5936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -2.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.9457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -1.2687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -3.3405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -4.6091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -1.9321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120   -4.0155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -5.2842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2871   -2.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807   -4.6790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194   -5.9476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -3.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -5.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795   -6.8206   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181   -4.4927   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867   -5.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554   -4.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2241   -4.9932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928   -4.1319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7614   -4.8070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0301   -3.9457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2988   -4.6208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5674   -3.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8361   -4.4927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1048   -3.6314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3735   -4.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421   -3.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Molecule Name>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <INPUT>
DTXSID00896066

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896066

>  <PREFERRED_NAME>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <CASRN>
37696-86-9

>  <INCHIKEY>
DJXYIBRHPIHIPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <SMILES>
CCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20H26F15NO/c1-2-3-4-5-6-7-8-9-10-11-12-36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h2-12H2,1H3,(H,36,37)

>  <MOLECULAR_FORMULA>
C20H26F15NO

>  <AVERAGE_MASS>
581.41

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.177486906

>  <MOL_FILE>
MOL_FILE

$$$$
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.6616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.9267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.7428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -1.3231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -2.5882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -2.0427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -3.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -0.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -3.9694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -3.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -4.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -1.9847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -4.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -5.3158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -2.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -4.7354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -6.0005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521   -3.3311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -5.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   -6.6621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404   -3.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -6.0702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163   -7.5326   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -5.2113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9162   -5.9077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1813   -5.0488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4464   -5.7800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7115   -4.9211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9766   -5.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   -4.7470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5068   -5.4318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7719   -4.5730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0370   -5.2577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -4.3989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5672   -5.0836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8323   -4.2248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Molecule Name>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <INPUT>
DTXSID20896083

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896083

>  <PREFERRED_NAME>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <CASRN>
34111-24-5

>  <INCHIKEY>
PUJWRMJJJYQDFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <SMILES>
CCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C21H26F17NO/c1-2-3-4-5-6-7-8-9-10-11-12-39-13(40)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-12H2,1H3,(H,39,40)

>  <MOLECULAR_FORMULA>
C21H26F17NO

>  <AVERAGE_MASS>
631.418

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
631.174293232

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.5401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.0797   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.1153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.9028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.6596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.7881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -2.4031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    1.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.0887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    3.8237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    1.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -1.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.3452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    0.4647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    1.7525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -0.9028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide

>  <INPUT>
DTXSID0067846

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0067846

>  <PREFERRED_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide

>  <CASRN>
34449-89-3

>  <INCHIKEY>
ZSBOIPHQFKYRMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulfonamide

>  <SMILES>
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F9NO3S/c1-2-18(3-4-19)22(20,21)8(16,17)6(11,12)5(9,10)7(13,14)15/h19H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C8H10F9NO3S

>  <AVERAGE_MASS>
371.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.023767827

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4162   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.1243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.1243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.6359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.6359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -3.5404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    3.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    3.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    4.6880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    4.7613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    4.7613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    6.2507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    7.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    6.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    6.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

>  <INPUT>
DTXSID50895988

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895988

>  <PREFERRED_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

>  <CASRN>
1427176-16-6

>  <INCHIKEY>
VQFOWJGPZJPHPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

>  <SMILES>
CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H8F9NO2S/c1-3-17(2)20(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h3H2,1-2H3

>  <MOLECULAR_FORMULA>
C7H8F9NO2S

>  <AVERAGE_MASS>
341.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
341.013203143

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4126   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.1190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -2.1190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    1.6318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    1.6318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    3.1175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.5316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    3.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    3.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    4.6763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    4.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    4.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    6.2351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    6.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    7.7939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    7.8669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    7.8669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    9.3526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   10.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    9.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    9.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide

>  <INPUT>
DTXSID50896056

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896056

>  <PREFERRED_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide

>  <CASRN>
1427176-17-7

>  <INCHIKEY>
GVOWXVATHAHFAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide

>  <SMILES>
CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F13NO2S/c1-3-23(2)26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H8F13NO2S

>  <AVERAGE_MASS>
441.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.006815795

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(3-(trimethoxysilyl)propyl)heptane-1-sulphonamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4221   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -2.1331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    1.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -3.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -3.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    3.2119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    3.2119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    4.7075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -4.2539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    4.7811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    6.2767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -5.6760   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    6.3502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    6.3502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    7.8459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -7.0981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -5.6024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -5.6024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    7.9194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    7.9194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    9.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -7.8091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -6.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -6.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    9.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    9.4886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   10.9842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   12.5534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   11.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   11.0578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(3-(trimethoxysilyl)propyl)heptane-1-sulphonamide

>  <INPUT>
DTXSID0071334

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0071334

>  <PREFERRED_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(3-(trimethoxysilyl)propyl)heptane-1-sulphonamide

>  <CASRN>
68239-75-8

>  <INCHIKEY>
SKFXNBMYNHVVJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-[3-(trimethoxysilyl)propyl]heptane-1-sulfonamide

>  <SMILES>
CCN(CCC[Si](OC)(OC)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H20F15NO5SSi/c1-5-31(7-6-8-38(34-2,35-3)36-4)37(32,33)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h5-8H2,1-4H3

>  <MOLECULAR_FORMULA>
C15H20F15NO5SSi

>  <AVERAGE_MASS>
639.45

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.059192902

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-2,5,8-trioxa-11-azatetradecan-14-yl)octane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4368   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.1429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.1429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.6598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    1.6598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    3.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.5797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.5797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    3.2453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    3.2453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    4.7564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -4.2981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    4.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.8307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    6.3419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -5.7350   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    6.4162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    6.4162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    7.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -6.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -6.4534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    8.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    8.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    9.5129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -7.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -7.8902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    9.5872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    9.5872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   11.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969   -8.5963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -8.5963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   11.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   11.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   12.6838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712  -10.0331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689  -10.0331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   14.2693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   12.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   12.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461  -10.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574  -10.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204  -12.1884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831  -12.1884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953  -12.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093  -12.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7697  -14.3312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350  -14.3312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1446  -15.0373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613  -15.0373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2189  -16.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870  -16.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-2,5,8-trioxa-11-azatetradecan-14-yl)octane-1-sulfonamide

>  <INPUT>
DTXSID30896256

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896256

>  <PREFERRED_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-2,5,8-trioxa-11-azatetradecan-14-yl)octane-1-sulfonamide

>  <CASRN>
117413-27-1

>  <INCHIKEY>
UTHJNVIGBQDMRN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-2,5,8-trioxa-11-azatetradecan-14-yl)octane-1-sulfonamide

>  <SMILES>
CCN(CCCN(CCOCCOCCOC)CCOCCOCCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H41F17N2O8S/c1-4-46(7-5-6-45(8-10-51-16-18-53-14-12-49-2)9-11-52-17-19-54-15-13-50-3)55(47,48)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-19H2,1-3H3

>  <MOLECULAR_FORMULA>
C27H41F17N2O8S

>  <AVERAGE_MASS>
876.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
876.231216233

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-2,2,3,3,4,4,4-heptafluorobutan-1-amine
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -1.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -2.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -2.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -4.3385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -4.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.2637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -5.7846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -6.5077   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -7.9539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -8.6770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-2,2,3,3,4,4,4-heptafluorobutan-1-amine

>  <INPUT>
DTXSID70895223

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895223

>  <PREFERRED_NAME>
N-Ethyl-2,2,3,3,4,4,4-heptafluorobutan-1-amine

>  <CASRN>
355-99-7

>  <INCHIKEY>
KMIMRUFRWCAQJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-2,2,3,3,4,4,4-heptafluorobutan-1-amine

>  <SMILES>
CCNCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H8F7N/c1-2-14-3-4(7,8)5(9,10)6(11,12)13/h14H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C6H8F7N

>  <AVERAGE_MASS>
227.126

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
227.054496403

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -1.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -4.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -4.2794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -5.7309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -5.7309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -7.2574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -7.9707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -7.9707   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -9.4222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283  -10.1354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <INPUT>
DTXSID00895938

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895938

>  <PREFERRED_NAME>
N-Ethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <CASRN>
158018-93-0

>  <INCHIKEY>
BPUDDBGLNYFQPY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <SMILES>
CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H6F9NO/c1-2-17-3(18)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3,(H,17,18)

>  <MOLECULAR_FORMULA>
C7H6F9NO

>  <AVERAGE_MASS>
291.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
291.030567284

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-((pentadecafluoroheptyl)sulphonyl)glycine
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4172   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.1136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.1277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -3.5309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -3.5309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    3.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    3.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    4.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -4.2273   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -4.2273   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    4.7649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    4.7649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    6.2554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    6.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    6.3287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    7.8193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    7.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    7.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    9.3831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    9.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    9.4564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   10.9470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   12.5108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   11.0203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   11.0203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-((pentadecafluoroheptyl)sulphonyl)glycine

>  <INPUT>
DTXSID6071908

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071908

>  <PREFERRED_NAME>
N-Ethyl-N-((pentadecafluoroheptyl)sulphonyl)glycine

>  <CASRN>
68957-63-1

>  <INCHIKEY>
IOQHTIQMCISFKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)glycine

>  <SMILES>
CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F15NO4S/c1-2-27(3-4(28)29)32(30,31)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h2-3H2,1H3,(H,28,29)

>  <MOLECULAR_FORMULA>
C11H8F15NO4S

>  <AVERAGE_MASS>
535.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
534.993451361

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-((tridecafluorohexyl)sulfonyl)glycine
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.8031   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.7166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.3715   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.2232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.4456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    2.7429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.4201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.9398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.4464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.8171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    2.8171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -1.6433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -3.1630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -3.6696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.8912   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    4.1885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -2.8788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -4.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -4.8928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -4.0897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -5.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -6.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -5.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -6.8202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -7.3392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -8.5624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901   -6.5361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -8.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-((tridecafluorohexyl)sulfonyl)glycine

>  <INPUT>
DTXSID0071889

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0071889

>  <PREFERRED_NAME>
N-Ethyl-N-((tridecafluorohexyl)sulfonyl)glycine

>  <CASRN>
68957-32-4

>  <INCHIKEY>
ISFCQODURJEALJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)glycine

>  <SMILES>
CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H8F13NO4S/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-3H2,1H3,(H,25,26)

>  <MOLECULAR_FORMULA>
C10H8F13NO4S

>  <AVERAGE_MASS>
485.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
484.996645035

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    0.8025   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.7161   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.3704   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.2222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    1.4445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    2.7408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -0.4198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.9383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -2.4445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.8149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -1.6543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -3.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    2.8889   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    4.1853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -2.8642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -4.3828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -4.8890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -4.0865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -5.6050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -6.1112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -7.3335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -5.3087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -6.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine

>  <INPUT>
DTXSID5071888

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5071888

>  <PREFERRED_NAME>
N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine

>  <CASRN>
68957-31-3

>  <INCHIKEY>
MJELJHFNXRAPHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-N-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)glycine

>  <SMILES>
CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F11NO4S/c1-2-21(3-4(22)23)26(24,25)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h2-3H2,1H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C9H8F11NO4S

>  <AVERAGE_MASS>
435.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.999838709

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-(2-(phosphonooxy)ethyl)perfluoropentanesulfonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.7070   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.7923   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.2068   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.3530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.1336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -2.4135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.6460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    2.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    2.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.2194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -2.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    3.4984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.9991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    4.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.2925   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    4.8514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    3.3643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    5.4121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    1.6456   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    6.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.7173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    6.7651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    2.9986   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    2.4379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    0.9386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    6.0582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    7.5575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    8.1182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-(2-(phosphonooxy)ethyl)perfluoropentanesulfonamide

>  <INPUT>
DTXSID3070884

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3070884

>  <PREFERRED_NAME>
N-Ethyl-N-(2-(phosphonooxy)ethyl)perfluoropentanesulfonamide

>  <CASRN>
67939-90-6

>  <INCHIKEY>
PSNGOBTXZSFMLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H11F11NO6PS/c1-2-21(3-4-27-28(22,23)24)29(25,26)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h2-4H2,1H3,(H2,22,23,24)

>  <MOLECULAR_FORMULA>
C9H11F11NO6PS

>  <AVERAGE_MASS>
501.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.986905043

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.5864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.4377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    0.0744   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.1526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.6608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -1.3633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    0.1487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    1.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.2889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.2231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -2.3052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.8095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.2146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    0.2974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.8838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -1.1402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    0.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    1.9582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -1.0659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260    0.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516    2.0326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516   -0.9915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0637    0.5205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    2.1069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893   -0.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013    0.5949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390    0.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    2.1813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270   -0.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide

>  <INPUT>
DTXSID6027426

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6027426

>  <PREFERRED_NAME>
N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide

>  <CASRN>
1691-99-2

>  <INCHIKEY>
HUFHNYZNTFSKCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide

>  <SMILES>
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C12H10F17NO3S

>  <AVERAGE_MASS>
571.25

>  <NUMBER_OF_PUBMED_ARTICLES>
10

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
571.010993131

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-2-propenylperfluoroheptanesulfonamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.3607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2136   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.7968   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.7110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.9245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.4097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.1626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.8948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -2.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -2.1084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    4.7317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -3.3220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.7477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -2.8194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -4.0329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -1.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -3.5304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801   -4.7439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5878   -2.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517   -4.2413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -5.4549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -2.8807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5124   -4.9523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8014   -6.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3091   -3.5916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8730   -5.6633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-2-propenylperfluoroheptanesulfonamide

>  <INPUT>
DTXSID4070829

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070829

>  <PREFERRED_NAME>
N-Ethyl-N-2-propenylperfluoroheptanesulfonamide

>  <CASRN>
67906-41-6

>  <INCHIKEY>
ZVXUTAWOTSBUQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(prop-2-en-1-yl)heptane-1-sulfonamide

>  <SMILES>
CCN(CC=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F15NO2S/c1-3-5-28(4-2)31(29,30)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C12H10F15NO2S

>  <AVERAGE_MASS>
517.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
517.019272185

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-[(heptadecafluorooctyl)sulfonyl]glycine methyl ester
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.7094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.8089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    1.3814   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    1.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    2.7627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.9538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -2.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.2240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    2.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -3.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -1.6552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -3.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.2987   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -1.2071   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -4.4055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -2.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -4.9281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.5263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -5.6375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -4.1192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -6.1602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -6.8695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -5.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -7.3922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -8.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -6.5957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -8.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -9.3336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189   -7.8153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -9.8563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019  -10.5656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153   -9.0474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429  -11.0883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-[(heptadecafluorooctyl)sulfonyl]glycine methyl ester

>  <INPUT>
DTXSID20893299

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20893299

>  <PREFERRED_NAME>
N-Ethyl-N-[(heptadecafluorooctyl)sulfonyl]glycine methyl ester

>  <CASRN>
87988-69-0

>  <INCHIKEY>
YINRKAIEOIJBGL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl N-ethyl-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)glycinate

>  <SMILES>
CCN(CC(=O)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H10F17NO4S/c1-3-31(4-5(32)35-2)36(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H10F17NO4S

>  <AVERAGE_MASS>
599.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.005907751

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-[(nonafluorobutyl)sulfonyl]glycine
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.3674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.8007   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.7022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.6652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.9218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -1.4044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    3.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -2.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -2.1065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.4761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    0.1971   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -3.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -2.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -4.0283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704   -1.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -3.5109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-[(nonafluorobutyl)sulfonyl]glycine

>  <INPUT>
DTXSID9071890

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9071890

>  <PREFERRED_NAME>
N-Ethyl-N-[(nonafluorobutyl)sulfonyl]glycine

>  <CASRN>
68957-33-5

>  <INCHIKEY>
PAOHBPWWJXVFBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)glycine

>  <SMILES>
CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F9NO4S/c1-2-18(3-4(19)20)23(21,22)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C8H8F9NO4S

>  <AVERAGE_MASS>
385.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.003032383

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluoroheptanesulfonamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.2381   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.3882   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.8129   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.7128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.1000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.4136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.9509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.4257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.3506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    3.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -2.6638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -2.1385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -2.0635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -3.3766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -2.8513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -3.5142   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -4.0894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   -1.4632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904   -3.5642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -4.9649   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -3.4391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -3.4391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -4.8023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -2.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285   -4.2770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -5.5151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -2.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666   -5.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -3.6142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -6.2405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047   -5.7152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluoroheptanesulfonamide

>  <INPUT>
DTXSID1070854

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1070854

>  <PREFERRED_NAME>
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluoroheptanesulfonamide

>  <CASRN>
67923-61-9

>  <INCHIKEY>
FANHPMCIAHYLOD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H11F15NO6PS/c1-2-27(3-4-33-34(28,29)30)35(31,32)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h2-4H2,1H3,(H2,28,29,30)

>  <MOLECULAR_FORMULA>
C11H11F15NO6PS

>  <AVERAGE_MASS>
601.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
600.980517695

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4171   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -2.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    1.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.1274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -3.5305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -1.3194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    3.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    4.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -4.2269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    4.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    4.7644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    6.2548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -5.6440   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    6.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    6.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    7.8185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.0611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -5.5707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -5.5707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    7.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    7.8918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    9.3822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    9.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    9.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   10.9459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   11.0192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   11.0192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   12.5096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   14.0733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   12.5829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   12.5829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluorooctanesulfonamide

>  <INPUT>
DTXSID8063204

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8063204

>  <PREFERRED_NAME>
N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluorooctanesulfonamide

>  <CASRN>
3820-83-5

>  <INCHIKEY>
JRSUJBJSUYPODE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11F17NO6PS/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-4H2,1H3,(H2,31,32,33)

>  <MOLECULAR_FORMULA>
C12H11F17NO6PS

>  <AVERAGE_MASS>
651.23

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.977324021

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.4230   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.5702   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.0859   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.2331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.1899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.3862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.1899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.4662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.1041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -1.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.9568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    2.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    2.3799   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    2.2694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.4907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    2.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150    1.1654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.7356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.3985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    2.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610    1.6315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3840    1.8646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    0.2085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279    3.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide

>  <INPUT>
DTXSID1071662

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071662

>  <PREFERRED_NAME>
N-Ethyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide

>  <CASRN>
68555-73-7

>  <INCHIKEY>
HINASMOVWHGCAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)heptane-1-sulfonamide

>  <SMILES>
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10F15NO3S/c1-2-27(3-4-28)31(29,30)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h28H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C11H10F15NO3S

>  <AVERAGE_MASS>
521.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
521.014186805

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyl-perfluoro-tridecafluoro-N-(2-hydroxyethyl)-1- hexanesulfonamide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.7599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.5949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.0825   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.0825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.8387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -0.7424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.7186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.1687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.1650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    2.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -2.3373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    1.7874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.2475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    3.3135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    1.7049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.0449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    1.8149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.9349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    0.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -0.8524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.5225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.6050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    1.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969   -0.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyl-perfluoro-tridecafluoro-N-(2-hydroxyethyl)-1- hexanesulfonamide

>  <INPUT>
DTXSID5067849

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5067849

>  <PREFERRED_NAME>
N-Ethyl-perfluoro-tridecafluoro-N-(2-hydroxyethyl)-1- hexanesulfonamide

>  <CASRN>
34455-03-3

>  <INCHIKEY>
SSGYCIQAXNQIBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-hydroxyethyl)hexane-1-sulfonamide

>  <SMILES>
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H10F13NO3S/c1-2-24(3-4-25)28(26,27)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h25H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C10H10F13NO3S

>  <AVERAGE_MASS>
471.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
471.017380479

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethylheptadecafluoro-N-(3-(trimethoxysilyl)propyl)octanesulphonamide
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.2250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.3598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.6518   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.8316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.1910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.0678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.3933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    2.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    1.6632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -0.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.7196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.4383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    3.0118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    2.4949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.3821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    3.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    3.3265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -0.3034   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    2.1128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    4.6863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766    4.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.5284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.0564   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -0.9440   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    2.9331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    5.5179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1364    5.0010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -2.7533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    2.4162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747   -0.1124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9680    3.7760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    6.3608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4962    5.8326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3390    4.6076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8556    7.1924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8560    6.6754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6876    5.4505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2042    8.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2158    7.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethylheptadecafluoro-N-(3-(trimethoxysilyl)propyl)octanesulphonamide

>  <INPUT>
DTXSID8069484

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8069484

>  <PREFERRED_NAME>
N-Ethylheptadecafluoro-N-(3-(trimethoxysilyl)propyl)octanesulphonamide

>  <CASRN>
61660-12-6

>  <INCHIKEY>
BFSVEUJCJYGSKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(trimethoxysilyl)propyl]octane-1-sulfonamide

>  <SMILES>
CCN(CCC[Si](OC)(OC)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H20F17NO5SSi/c1-5-34(7-6-8-41(37-2,38-3)39-4)40(35,36)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h5-8H2,1-4H3

>  <MOLECULAR_FORMULA>
C16H20F17NO5SSi

>  <AVERAGE_MASS>
689.46

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
689.055999228

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethylpentadecafluoro-1-heptanesulfonamide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4078   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -2.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -3.5196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    3.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    3.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    4.6604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.7332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    4.7332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.2139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    6.2867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    6.2867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    7.7674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    7.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    7.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    9.3208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    9.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    9.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   10.8743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   12.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   10.9471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   10.9471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethylpentadecafluoro-1-heptanesulfonamide

>  <INPUT>
DTXSID1071907

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071907

>  <PREFERRED_NAME>
N-Ethylpentadecafluoro-1-heptanesulfonamide

>  <CASRN>
68957-62-0

>  <INCHIKEY>
WMOMXEHEPXLIAV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide

>  <SMILES>
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F15NO2S/c1-2-25-28(26,27)9(23,24)7(18,19)5(14,15)3(10,11)4(12,13)6(16,17)8(20,21)22/h25H,2H2,1H3

>  <MOLECULAR_FORMULA>
C9H6F15NO2S

>  <AVERAGE_MASS>
477.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
476.987972056

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethylperfluorobutanamide
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.3759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.8269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.2779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -6.5294   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -6.5294   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -7.9803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -8.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethylperfluorobutanamide

>  <INPUT>
DTXSID30895668

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895668

>  <PREFERRED_NAME>
N-Ethylperfluorobutanamide

>  <CASRN>
70473-76-6

>  <INCHIKEY>
PNDQTLWFMTZBFC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F7NO/c1-2-14-3(15)4(7,8)5(9,10)6(11,12)13/h2H2,1H3,(H,14,15)

>  <MOLECULAR_FORMULA>
C6H6F7NO

>  <AVERAGE_MASS>
241.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
241.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethylperfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -1.4065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    1.5520   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.2304   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -1.4913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.1697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.6547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.3822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -1.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -0.2546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.2974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   -1.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079   -0.3395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.2125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230   -1.7460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599   -0.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    1.1276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750   -1.8308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3118   -0.5092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5422    1.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2270   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8638   -0.5941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0942    0.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7789   -2.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4158   -0.6790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9678   -0.7639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6462    0.8730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3309   -2.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethylperfluorooctanesulfonamide

>  <INPUT>
DTXSID1032646

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1032646

>  <PREFERRED_NAME>
N-Ethylperfluorooctanesulfonamide

>  <CASRN>
4151-50-2

>  <INCHIKEY>
CCEKAJIANROZEO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

>  <SMILES>
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3

>  <MOLECULAR_FORMULA>
C10H6F17NO2S

>  <AVERAGE_MASS>
527.2

>  <NUMBER_OF_PUBMED_ARTICLES>
17

>  <PUBCHEM_DATA_SOURCES>
91

>  <CPDAT_COUNT>
12

>  <MONOISOTOPIC_MASS>
526.984778382

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethyltridecafluoro-N-(2-(phosphonooxy)ethyl)hexanesulphonamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.4228   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.5700   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.0859   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.2331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.1898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -1.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -1.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    1.8031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -2.5145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.9567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    2.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    2.3796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.7237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.2692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    2.2937   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -0.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    2.5022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    2.2079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    0.8709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    3.8637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -0.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.7353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    1.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    1.6314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229   -0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    2.9683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethyltridecafluoro-N-(2-(phosphonooxy)ethyl)hexanesulphonamide

>  <INPUT>
DTXSID2070924

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070924

>  <PREFERRED_NAME>
N-Ethyltridecafluoro-N-(2-(phosphonooxy)ethyl)hexanesulphonamide

>  <CASRN>
67969-65-7

>  <INCHIKEY>
WKGHYGHEIVLMOZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H11F13NO6PS/c1-2-24(3-4-30-31(25,26)27)32(28,29)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3,(H2,25,26,27)

>  <MOLECULAR_FORMULA>
C10H11F13NO6PS

>  <AVERAGE_MASS>
551.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
550.983711369

>  <MOL_FILE>
MOL_FILE

$$$$
N-Ethylundecafluoro-N-(2-hydroxyethyl)-1-pentanesulfonamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.0733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4166   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.1249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.1249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.1264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -3.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.5416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    3.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    3.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    4.6895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -4.2377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    4.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    4.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    6.2527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    6.3260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    6.3260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    7.8159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    9.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    7.8892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    7.8892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-Ethylundecafluoro-N-(2-hydroxyethyl)-1-pentanesulfonamide

>  <INPUT>
DTXSID6071661

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071661

>  <PREFERRED_NAME>
N-Ethylundecafluoro-N-(2-hydroxyethyl)-1-pentanesulfonamide

>  <CASRN>
68555-72-6

>  <INCHIKEY>
GBPAQIZWHVCENQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(2-hydroxyethyl)pentane-1-sulfonamide

>  <SMILES>
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H10F11NO3S/c1-2-21(3-4-22)25(23,24)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h22H,2-4H2,1H3

>  <MOLECULAR_FORMULA>
C9H10F11NO3S

>  <AVERAGE_MASS>
421.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
421.020574153

>  <MOL_FILE>
MOL_FILE

$$$$
N-Heptafluorobutyrylproline
Actelion Java MolfileCreator 1.0

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -0.9050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -2.2869   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -0.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.1373   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.1373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975   -0.2079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    1.2107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -3.2530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -3.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -4.4638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -1.8956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7140   -3.9501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169   -5.1608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -2.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715   -4.6472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289   -5.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744   -5.8579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541   -3.2897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Molecule Name>
N-Heptafluorobutyrylproline

>  <INPUT>
DTXSID30204796

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30204796

>  <PREFERRED_NAME>
N-Heptafluorobutyrylproline

>  <CASRN>
56236-41-0

>  <INCHIKEY>
VMVIOLQWKUPXMI-BYPYZUCNSA-N

>  <IUPAC_NAME>
1-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-L-prolyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCC[C@H]1C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C9H7ClF7NO2/c10-5(19)4-2-1-3-18(4)6(20)7(11,12)8(13,14)9(15,16)17/h4H,1-3H2/t4-/m0/s1

>  <MOLECULAR_FORMULA>
C9H7ClF7NO2

>  <AVERAGE_MASS>
329.6

>  <NUMBER_OF_PUBMED_ARTICLES>
4

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.0053533

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-4-((4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl)oxy)-N-(2-(phosphonooxy)ethyl)-Benzenesulfonamide
Actelion Java MolfileCreator 1.0

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.1168   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.3745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.8591   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.5799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    2.3195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    0.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -1.8685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    3.1786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.3007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -2.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    4.6390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -1.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    5.4981   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -2.1692   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    4.3813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    6.8726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    6.3572   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -3.4578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -4.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2807   -5.3477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5263   -3.2001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -2.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -5.0900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -3.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411   -5.2189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921   -5.2189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095   -6.6364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3975   -1.7611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2754   -1.6108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1371   -5.6914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303   -1.8900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8364   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2686   -0.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1130   -2.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6740   -0.2362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6499   -0.7517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5116   -4.8538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0203   -6.2927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9962   -6.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0485    0.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5090   -1.8900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0244    0.1074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8794   -7.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3707   -5.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8552   -7.9250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  3  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-4-((4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl)oxy)-N-(2-(phosphonooxy)ethyl)-Benzenesulfonamide

>  <INPUT>
DTXSID1071953

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071953

>  <PREFERRED_NAME>
N-Methyl-4-((4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl)oxy)-N-(2-(phosphonooxy)ethyl)-Benzenesulfonamide

>  <CASRN>
69013-34-9

>  <INCHIKEY>
PUQQCLQURHMROM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(4-{[1,1,1,5,5,6,6,6-octafluoro-4-(pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxy}benzene-1-sulfonyl)amino]ethyl dihydrogen phosphate

>  <SMILES>
CN(CCOP(O)(O)=O)S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C19H13F19NO7PS/c1-39(6-7-45-47(40,41)42)48(43,44)9-4-2-8(3-5-9)46-11(14(23,24)25)10(13(20,21)22)12(17(30,31)32,15(26,27)18(33,34)35)16(28,29)19(36,37)38/h2-5H,6-7H2,1H3,(H2,40,41,42)

>  <MOLECULAR_FORMULA>
C19H13F19NO7PS

>  <AVERAGE_MASS>
791.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
790.984695032

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-4-(nonafluorobutyl)aniline
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.5366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.6086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.6086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    3.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    3.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    4.6097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    4.6818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    6.1463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    6.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    6.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    7.6829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    8.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    8.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    9.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    9.9877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   10.7680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   12.3046   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   13.0849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-4-(nonafluorobutyl)aniline

>  <INPUT>
DTXSID30895643

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895643

>  <PREFERRED_NAME>
N-Methyl-4-(nonafluorobutyl)aniline

>  <CASRN>
1426840-85-8

>  <INCHIKEY>
JGMPOFDQXGRBLP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Methyl-4-(nonafluorobutyl)aniline

>  <SMILES>
CNC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F9N/c1-21-7-4-2-6(3-5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5,21H,1H3

>  <MOLECULAR_FORMULA>
C11H8F9N

>  <AVERAGE_MASS>
325.178

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.051302729

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.1367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.4300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    1.5034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.9900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -2.4812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.5011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    2.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -3.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -2.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -2.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.0656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    2.9334   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    4.2901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine

>  <INPUT>
DTXSID10896370

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896370

>  <PREFERRED_NAME>
N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine

>  <CASRN>
1353009-38-7

>  <INCHIKEY>
TZCHQKSQEHQAMP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine

>  <SMILES>
CNCCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H16F7NO2S/c1-18-5-2-3-6-21(19,20)7-4-8(11,9(12,13)14)10(15,16)17/h18H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C10H16F7NO2S

>  <AVERAGE_MASS>
347.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.078997074

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.7982   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.7123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -1.2158   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    1.3631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -2.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.1421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    2.1614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    2.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -3.6473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    3.5245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    2.0263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    4.0894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.8630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    4.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    5.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    6.2507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    4.7402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    6.8156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    7.6139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    6.1034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    8.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    8.9770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525    7.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    9.5419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   10.3401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    8.8296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   10.9050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490   12.2681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   11.7032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   10.2050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide

>  <INPUT>
DTXSID7027831

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7027831

>  <PREFERRED_NAME>
N-Methyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide

>  <CASRN>
24448-09-7

>  <INCHIKEY>
PLGACQRCZCVKGK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F17NO3S/c1-29(2-3-30)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h30H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C11H8F17NO3S

>  <AVERAGE_MASS>
557.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.995343067

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-N-[(3-octadecyl-2-oxo-5-oxazolidinyl)methyl]perfluoro-1-octanesulfonamide
Actelion Java MolfileCreator 1.0

 55 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    1.2518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.9663   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    2.8110   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.9883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    2.3059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    3.9530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.2635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.9545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.9765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.3601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.7247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -2.9428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -2.9648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    4.9632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    3.0087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.7130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.9311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -3.9530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.5781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    4.4142   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -2.7012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -4.9193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -4.9413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    7.0935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    4.5460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -3.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -5.9295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -5.9295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    3.3161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -4.6777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -6.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -6.9178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766    3.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -5.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -7.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -7.9060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    2.2181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -6.6762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -8.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -8.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5970    2.3498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2559    1.1200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175    1.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    0.0220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6379    0.1537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967   -1.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6583   -0.9443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3172   -2.1742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -2.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3376   -3.2722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992   -3.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3580   -4.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7196   -4.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3785   -5.4683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11  6  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-N-[(3-octadecyl-2-oxo-5-oxazolidinyl)methyl]perfluoro-1-octanesulfonamide

>  <INPUT>
DTXSID90893347

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893347

>  <PREFERRED_NAME>
N-Methyl-N-[(3-octadecyl-2-oxo-5-oxazolidinyl)methyl]perfluoro-1-octanesulfonamide

>  <CASRN>
138704-55-9

>  <INCHIKEY>
DPGFRDFZRZYXDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-5-yl)methyl]octane-1-sulfonamide

>  <SMILES>
CCCCCCCCCCCCCCCCCCN1CC(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1=O

>  <INCHI_STRING>
InChI=1/C31H45F17N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-21-22(54-23(50)51)20-49(2)55(52,53)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h22H,3-21H2,1-2H3

>  <MOLECULAR_FORMULA>
C31H45F17N2O4S

>  <AVERAGE_MASS>
864.74

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
864.282857882

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-N-trimethylsilylheptafluorobutyramide
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.8091   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.7096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.3818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.2324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    2.4026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -1.3569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.8963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.2781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -0.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.7054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    3.0872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    0.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    2.5146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944    3.3237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    1.2822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    3.8964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-N-trimethylsilylheptafluorobutyramide

>  <INPUT>
DTXSID40379666

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379666

>  <PREFERRED_NAME>
N-Methyl-N-trimethylsilylheptafluorobutyramide

>  <CASRN>
53296-64-3

>  <INCHIKEY>
CMXKINNDZCNCEI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-methyl-N-(trimethylsilyl)butanamide

>  <SMILES>
CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)[Si](C)(C)C

>  <INCHI_STRING>
InChI=1S/C8H12F7NOSi/c1-16(18(2,3)4)5(17)6(9,10)7(11,12)8(13,14)15/h1-4H3

>  <MOLECULAR_FORMULA>
C8H12F7NOSi

>  <AVERAGE_MASS>
299.264

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.057637686

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methyl-bis-heptafluorobutyramide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.8946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.6558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -2.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -2.0890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.7409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -3.2913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924   -2.7812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -4.1901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405   -1.9918   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -2.6962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -0.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -4.1050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4367   -1.9068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2262   -3.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445   -0.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7848   -1.1173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5743   -2.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0926    0.2308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1329   -0.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4810    0.4615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9224   -1.5303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4407    1.0202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methyl-bis-heptafluorobutyramide

>  <INPUT>
DTXSID00344572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00344572

>  <PREFERRED_NAME>
N-Methyl-bis-heptafluorobutyramide

>  <CASRN>
73980-71-9

>  <INCHIKEY>
BCQYNSPESDDJBZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-N-methylbutanamide

>  <SMILES>
CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H3F14NO2/c1-24(2(25)4(10,11)6(14,15)8(18,19)20)3(26)5(12,13)7(16,17)9(21,22)23/h1H3

>  <MOLECULAR_FORMULA>
C9H3F14NO2

>  <AVERAGE_MASS>
423.106

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.994022623

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methylperfluoroheptanamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -2.5240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.9519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -0.5945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -3.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.6474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -1.2900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -3.8701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -3.3093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6169   -1.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137   -4.5320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1441   -3.9599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743   -2.6025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711   -5.1826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5015   -4.6330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5688   -6.0464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8588   -3.7916   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2162   -4.4423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methylperfluoroheptanamide

>  <INPUT>
DTXSID80389027

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80389027

>  <PREFERRED_NAME>
N-Methylperfluoroheptanamide

>  <CASRN>
89932-74-1

>  <INCHIKEY>
GMDGDPMNUQLIPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-methylheptanamide

>  <SMILES>
CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4F13NO/c1-22-2(23)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C8H4F13NO

>  <AVERAGE_MASS>
377.105

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.008529872

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methylperfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4043   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.0726   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    1.4164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    1.6222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    1.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486    0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.1864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213    1.7674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708   -1.1137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    1.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7477    0.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8203   -1.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8203    1.9127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2973    0.4358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -0.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699    1.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8468    0.5084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -0.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194    2.0580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3963    0.5811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9459    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4690   -0.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4690    2.1306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methylperfluorooctanesulfonamide

>  <INPUT>
DTXSID1067629

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1067629

>  <PREFERRED_NAME>
N-Methylperfluorooctanesulfonamide

>  <CASRN>
31506-32-8

>  <INCHIKEY>
SRMWNTGHXHOWBT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-methyloctane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3

>  <MOLECULAR_FORMULA>
C9H4F17NO2S

>  <AVERAGE_MASS>
513.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.969128318

>  <MOL_FILE>
MOL_FILE

$$$$
N-Methylperfluorooctanesulfonamidoethyl acrylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.3658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.2181   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.7998   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.6644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.9194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -1.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -2.6331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -2.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.1723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -3.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -2.8422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.9720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -1.4765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -4.0604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -3.5559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    2.5469   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    0.2584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -2.1901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -4.7740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -4.2695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    1.0582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9943   -2.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -5.4876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5603   -4.9832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3600   -3.6174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8466   -6.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   -5.6845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2918   -6.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7258   -4.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2124   -6.9026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
N-Methylperfluorooctanesulfonamidoethyl acrylate

>  <INPUT>
DTXSID80865199

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80865199

>  <PREFERRED_NAME>
N-Methylperfluorooctanesulfonamidoethyl acrylate

>  <CASRN>
25268-77-3

>  <INCHIKEY>
RTJZWOGSCLVJLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H10F17NO4S/c1-3-6(33)36-5-4-32(2)37(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C14H10F17NO4S

>  <AVERAGE_MASS>
611.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
611.005907751

>  <MOL_FILE>
MOL_FILE

$$$$
N-Nitrosobis(2,2,3,3,4,4,4-heptafluorobutyl)amine
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    0.8239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    2.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.3897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    1.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    2.9950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.4342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    2.4717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    3.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    1.2581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    3.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    2.6276   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028    1.2247   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    3.4515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.5567   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4305    2.7835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544    4.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7624    1.5699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    2.1155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6016    3.4627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1208    0.9019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1249    1.4585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4721    0.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9599    2.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4680    0.2449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
N-Nitrosobis(2,2,3,3,4,4,4-heptafluorobutyl)amine

>  <INPUT>
DTXSID30232271

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30232271

>  <PREFERRED_NAME>
N-Nitrosobis(2,2,3,3,4,4,4-heptafluorobutyl)amine

>  <CASRN>
83329-16-2

>  <INCHIKEY>
ACTHRCNAGIBPKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Bis(2,2,3,3,4,4,4-heptafluorobutyl)nitrous amide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CN(CC(F)(F)C(F)(F)C(F)(F)F)N=O

>  <INCHI_STRING>
InChI=1S/C8H4F14N2O/c9-3(10,5(13,14)7(17,18)19)1-24(23-25)2-4(11,12)6(15,16)8(20,21)22/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4F14N2O

>  <AVERAGE_MASS>
410.111

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.010007039

>  <MOL_FILE>
MOL_FILE

$$$$
N-Phenyl-N'-[2-(tridecafluorohexyl)phenyl]urea
Actelion Java MolfileCreator 1.0

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.7296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -1.9749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.7044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -0.0629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -3.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.7925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812   -2.9183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.1636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -3.6479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -4.8932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -2.2516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -4.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -5.6102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -2.9686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -5.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624   -4.2768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -6.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869   -2.6667   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077   -5.0064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869   -7.2831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1323   -1.8491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1323   -6.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3776   -2.5787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568   -0.2390   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3021    0.5786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    2.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -0.1509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719    3.0063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7927    0.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7172    2.2768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 25 27  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-Phenyl-N'-[2-(tridecafluorohexyl)phenyl]urea

>  <INPUT>
DTXSID60896209

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896209

>  <PREFERRED_NAME>
N-Phenyl-N'-[2-(tridecafluorohexyl)phenyl]urea

>  <CASRN>
288161-40-0

>  <INCHIKEY>
PXRFFHCMLAVCDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Phenyl-N'-[2-(tridecafluorohexyl)phenyl]urea

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CC=C1NC(=O)NC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C19H11F13N2O/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)11-8-4-5-9-12(11)34-13(35)33-10-6-2-1-3-7-10/h1-9H,(H2,33,34,35)

>  <MOLECULAR_FORMULA>
C19H11F13N2O

>  <AVERAGE_MASS>
530.289

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
530.066379101

>  <MOL_FILE>
MOL_FILE

$$$$
N-Propylperfluorooctane sulfonamidoethanol polyoxyethylene
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.0736   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.0736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    1.4349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.6434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.1472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.0670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093    0.2208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -2.2811   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    2.8698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -1.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    1.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791    0.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -2.2075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -1.1283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    1.8641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8489    0.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772   -3.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9225    1.9377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9225   -1.0547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    0.4415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.3480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    2.0113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -0.9811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9885    0.5151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0620   -0.9075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0620    2.0849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5582    0.5887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6318    2.1584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6318   -0.8339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1280    0.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-Propylperfluorooctane sulfonamidoethanol polyoxyethylene

>  <INPUT>
DTXSID50880455

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880455

>  <PREFERRED_NAME>
N-Propylperfluorooctane sulfonamidoethanol polyoxyethylene

>  <CASRN>
52550-45-5

>  <INCHIKEY>
N/A

>  <IUPAC_NAME>
N/A

>  <SMILES>
CCCN(CCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |lp:3:1,6:2,9:2,11:2,12:2,14:3,15:3,17:3,18:3,20:3,21:3,23:3,24:3,26:3,27:3,29:3,30:3,32:3,33:3,35:3,36:3,37:3,Sg:n:8,7,6::ht|

>  <INCHI_STRING>
InChI=1S/C15H16F17NO4S/c1-2-3-33(4-6-37-7-5-34)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h34H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
(C2H4O)nC13H12F17NO3S

>  <AVERAGE_MASS>
N/A

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
N/A

>  <MOL_FILE>
MOL_FILE

$$$$
N-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)oxy]benzenecarboximidamide
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -1.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -2.8455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -2.8455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.3816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -4.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -4.3060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -5.8421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -5.7665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -5.7665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -7.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -7.2271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -7.2271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -8.7631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -8.6876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -8.6876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288  -10.2237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177  -10.9413   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264  -10.9413   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421  -12.4019   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886  -13.1195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351  -12.3011   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131  -14.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595  -15.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155  -15.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840  -16.7582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399  -16.7582   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864  -17.4759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)oxy]benzenecarboximidamide

>  <INPUT>
DTXSID40896202

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896202

>  <PREFERRED_NAME>
N-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)oxy]benzenecarboximidamide

>  <CASRN>
146304-61-2

>  <INCHIKEY>
PZNFGRVUCIGGHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)oxy]benzenecarboximidamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)ONC(=N)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C14H8F13N3O/c15-9(16,8(29)31-30-7(28)6-4-2-1-3-5-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5,29H,(H2,28,30)

>  <MOLECULAR_FORMULA>
C14H8F13N3O

>  <AVERAGE_MASS>
481.217

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.045978009

>  <MOL_FILE>
MOL_FILE

$$$$
N-[(2S)-2-Amino-3-methylbutyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.7122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.7982   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.2157   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    1.3630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -2.4313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    0.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    2.1612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -3.6470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    2.0138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    3.5365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    4.0890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -3.5733   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.8626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    3.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    4.8872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    5.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -6.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -4.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    6.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    4.7398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    6.2502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Molecule Name>
N-[(2S)-2-Amino-3-methylbutyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <INPUT>
DTXSID50896112

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896112

>  <PREFERRED_NAME>
N-[(2S)-2-Amino-3-methylbutyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <CASRN>
1417316-15-4

>  <INCHIKEY>
LCROMADRNFAIKT-RXMQYKEDSA-N

>  <IUPAC_NAME>
N-[(2S)-2-Amino-3-methylbutyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
CC(C)[C@H](N)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F9N2O2S/c1-4(2)5(19)3-20-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h4-5,20H,3,19H2,1-2H3/t5-/m1/s1

>  <MOLECULAR_FORMULA>
C9H13F9N2O2S

>  <AVERAGE_MASS>
384.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.055402308

>  <MOL_FILE>
MOL_FILE

$$$$
N-[(4-Bromophenyl)(perfluorobutyl)-λ4-sulfanylidene]acetamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.3349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    1.4071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    2.6698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    2.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    4.0047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    4.0769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    5.4118   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    6.7467   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    5.4839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    6.8188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    4.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    7.0233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656    5.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    5.6283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    8.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    4.1611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    7.0954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8050    5.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    4.2332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    7.1676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3443    5.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4165    4.3054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4165    7.2398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8837    5.7726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
N-[(4-Bromophenyl)(perfluorobutyl)-λ4-sulfanylidene]acetamide

>  <INPUT>
DTXSID90897466

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897466

>  <PREFERRED_NAME>
N-[(4-Bromophenyl)(perfluorobutyl)-λ4-sulfanylidene]acetamide

>  <CASRN>
1178899-27-8

>  <INCHIKEY>
ALLMSMRJFZFUBB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[(4-Bromophenyl)(nonafluorobutyl)-lambda~4~-sulfanylidene]acetamide

>  <SMILES>
CC(=O)\N=S(/C1=CC=C(Br)C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H7BrF9NOS/c1-6(24)23-25(8-4-2-7(13)3-5-8)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-5H,1H3

>  <MOLECULAR_FORMULA>
C12H7BrF9NOS

>  <AVERAGE_MASS>
464.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
462.928801

>  <MOL_FILE>
MOL_FILE

$$$$
N-[(4-Bromophenyl)(perfluorobutyl)oxido-λ4-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.7047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    2.2725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.9772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    2.1492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    2.0083   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.7399   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    3.4881   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    1.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    5.7430   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    3.1358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    0.3171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    1.1627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    7.2756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    5.4611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    6.2363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -0.1057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    2.6425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    0.7399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    4.9150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    7.7689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    6.7295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -0.5461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8653    2.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7109    0.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1337    1.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   -0.9513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969   -0.1057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
N-[(4-Bromophenyl)(perfluorobutyl)oxido-λ4-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

>  <INPUT>
DTXSID90897249

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897249

>  <PREFERRED_NAME>
N-[(4-Bromophenyl)(perfluorobutyl)oxido-λ4-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

>  <CASRN>
1421133-01-8

>  <INCHIKEY>
SMPHWWVKYFLKNG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[(4-Bromophenyl)(nonafluorobutyl)oxo-lambda~6~-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=NS(=O)(=O)C(F)(F)F)C1=CC=C(Br)C=C1

>  <INCHI_STRING>
InChI=1/C11H4BrF12NO3S2/c12-5-1-3-6(4-2-5)29(26,25-30(27,28)11(22,23)24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-4H

>  <MOLECULAR_FORMULA>
C11H4BrF12NO3S2

>  <AVERAGE_MASS>
570.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.862436

>  <MOL_FILE>
MOL_FILE

$$$$
N-[(4-Bromophenyl)oxido(trifluoromethyl)sulfanylidene]perfluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.9426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.3721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    3.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    1.3146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    2.9021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    3.8447   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    2.7037   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    4.7872   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    5.1345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    4.2167   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    4.3408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    6.0771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    6.4243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    5.6802   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.9021   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    3.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427    5.1097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    2.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    3.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.5392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    1.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015    2.5052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    3.9687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822    1.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2161    1.9347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7866    3.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968    0.6201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    1.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
N-[(4-Bromophenyl)oxido(trifluoromethyl)sulfanylidene]perfluorobutanesulfonamide

>  <INPUT>
DTXSID90897087

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897087

>  <PREFERRED_NAME>
N-[(4-Bromophenyl)oxido(trifluoromethyl)sulfanylidene]perfluorobutanesulfonamide

>  <CASRN>
1421133-00-7

>  <INCHIKEY>
QZQHCXTZPMSMEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[(4-Bromophenyl)(oxo)(trifluoromethyl)-lambda~6~-sulfanylidene]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N=S(=O)(C1=CC=C(Br)C=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H4BrF12NO3S2/c12-5-1-3-6(4-2-5)29(26,11(22,23)24)25-30(27,28)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-4H

>  <MOLECULAR_FORMULA>
C11H4BrF12NO3S2

>  <AVERAGE_MASS>
570.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
568.862436

>  <MOL_FILE>
MOL_FILE

$$$$
N-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-phenyl-aminocarbonyl]-2,6-difluorobenzamide
Actelion Java MolfileCreator 1.0

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.0987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    2.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.3454   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.8764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.1106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -2.0367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    4.6288   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.6665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -2.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    3.2340   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    5.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -4.1104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -1.9256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    6.9371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    4.7399   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5542   -3.1106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -0.5555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1220   -1.1233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260    5.5299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000    7.0481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467    4.9004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4675    5.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2208    3.5302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415    7.2580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882    5.0485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    2.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415    2.8637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8623    3.6784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  6  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 29 32  2  0  0  0  0
  7  9  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-phenyl-aminocarbonyl]-2,6-difluorobenzamide

>  <INPUT>
DTXSID5034357

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5034357

>  <PREFERRED_NAME>
N-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-phenyl-aminocarbonyl]-2,6-difluorobenzamide

>  <CASRN>
103055-07-8

>  <INCHIKEY>
PWPJGUXAGUPAHP-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide

>  <SMILES>
FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl

>  <INCHI_STRING>
InChI=1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)

>  <MOLECULAR_FORMULA>
C17H8Cl2F8N2O3

>  <AVERAGE_MASS>
511.15

>  <NUMBER_OF_PUBMED_ARTICLES>
98

>  <PUBCHEM_DATA_SOURCES>
113

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.9784228

>  <MOL_FILE>
MOL_FILE

$$$$
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.7753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -0.4055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    2.0992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    1.5505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    0.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.8745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    2.3258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470    1.1450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    3.6497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957    3.1011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.4212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    4.6278   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    5.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    6.9178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    7.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582    9.2078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4106    7.0013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4822    9.9831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7345    7.7766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537   11.5098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8061    9.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729   12.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1300   10.0666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4539    9.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID70343774

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70343774

>  <PREFERRED_NAME>
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
13230-87-0

>  <INCHIKEY>
VLLJJJGOUHIKJE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
COC1=C(OC)C=C(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C14H14F7NO3/c1-24-9-4-3-8(7-10(9)25-2)5-6-22-11(23)12(15,16)13(17,18)14(19,20)21/h3-4,7H,5-6H2,1-2H3,(H,22,23)

>  <MOLECULAR_FORMULA>
C14H14F7NO3

>  <AVERAGE_MASS>
377.259

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
377.086190456

>  <MOL_FILE>
MOL_FILE

$$$$
N-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    3.8690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    3.8690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    5.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    5.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    6.1951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    6.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    6.1951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    7.7379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    5.4961   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    7.7379   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    7.7379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    8.5213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    8.5213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    7.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    9.8592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    9.3048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    8.1115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   10.6426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786   10.0882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164   10.8596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620    8.8950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795   11.4261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2  10   1  14  -1
M  END
>  <Molecule Name>
N-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID70896250

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896250

>  <PREFERRED_NAME>
N-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
57450-70-1

>  <INCHIKEY>
GNCHBMUKQAERQO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
NC1=C(C=C(C=C1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C11H5F10N3O3/c12-8(13,10(17,18)11(19,20)21)7(25)23-4-1-3(9(14,15)16)2-5(6(4)22)24(26)27/h1-2H,22H2,(H,23,25)

>  <MOLECULAR_FORMULA>
C11H5F10N3O3

>  <AVERAGE_MASS>
417.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
417.017122663

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.7016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.6411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.4031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -2.6006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -0.0605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -2.0926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -3.2901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.7821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691   -3.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -1.4394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -3.4836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -4.8868   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559   -2.6974   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -3.3990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7413   -2.6127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0839   -3.3143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4266   -2.5281   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7692   -3.2296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4991   -0.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <INPUT>
DTXSID50896016

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896016

>  <PREFERRED_NAME>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <CASRN>
153339-13-0

>  <INCHIKEY>
LSTORYFJUHQATM-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

>  <SMILES>
CN(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F9N2O/c1-21(2)5-3-4-20-6(22)7(11,12)8(13,14)9(15,16)10(17,18)19/h3-5H2,1-2H3,(H,20,22)

>  <MOLECULAR_FORMULA>
C10H13F9N2O

>  <AVERAGE_MASS>
348.213

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.088416514

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-(Dimethylamino)propyl]-perfluorononanamide
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    2.2027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.6270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    3.0162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    2.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    3.8297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    1.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    3.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    4.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    2.0150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    4.0675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    5.4567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    2.8285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    4.8810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    6.2702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    3.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    5.6945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    7.0837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990    4.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    6.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987    7.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6380    5.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    7.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0761    8.9234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3902    6.5956   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6292    7.4091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8682    6.6832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.4967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3463    6.7708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5853    7.5843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2712    5.3190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-(Dimethylamino)propyl]-perfluorononanamide

>  <INPUT>
DTXSID80892960

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80892960

>  <PREFERRED_NAME>
N-[3-(Dimethylamino)propyl]-perfluorononanamide

>  <CASRN>
103831-29-4

>  <INCHIKEY>
CMBODFNNJATQMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

>  <SMILES>
CN(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H13F17N2O/c1-33(2)5-3-4-32-6(34)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-5H2,1-2H3,(H,32,34)

>  <MOLECULAR_FORMULA>
C14H13F17N2O

>  <AVERAGE_MASS>
548.244

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
548.075641818

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-(Dimethylamino)propyl]perfluorobutanamide
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.7000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.4001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -2.5950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.0603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.0880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -3.2829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.7483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -2.7881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -4.1881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986   -2.0035   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0383   -2.7036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780   -1.9191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7178   -2.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0575   -1.8225   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3972   -2.5225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1299   -0.2776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-(Dimethylamino)propyl]perfluorobutanamide

>  <INPUT>
DTXSID60895959

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895959

>  <PREFERRED_NAME>
N-[3-(Dimethylamino)propyl]perfluorobutanamide

>  <CASRN>
64790-29-0

>  <INCHIKEY>
ZWLUCJNJSFZMTB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CN(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F7N2O/c1-18(2)5-3-4-17-6(19)7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3,(H,17,19)

>  <MOLECULAR_FORMULA>
C9H13F7N2O

>  <AVERAGE_MASS>
298.205

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.091610188

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-(Dimethylamino)propyl]perfluoroheptanamide
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.2056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -0.4261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.6292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    3.0202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    2.4438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    3.8348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    1.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    3.2583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    2.0177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    4.0855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    5.4765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.8448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    4.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    6.2911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    3.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    5.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    7.3313   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254    5.0128   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    5.8400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    5.1256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6475    5.9402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8881    5.2259   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288    6.0405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129    3.7722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-(Dimethylamino)propyl]perfluoroheptanamide

>  <INPUT>
DTXSID70892959

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70892959

>  <PREFERRED_NAME>
N-[3-(Dimethylamino)propyl]perfluoroheptanamide

>  <CASRN>
103831-28-3

>  <INCHIKEY>
HEFMHJGSLLYQSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

>  <SMILES>
CN(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F13N2O/c1-27(2)5-3-4-26-6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3,(H,26,28)

>  <MOLECULAR_FORMULA>
C12H13F13N2O

>  <AVERAGE_MASS>
448.228

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
448.082029166

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-(Trimethoxysilyl)propyl]perfluorohexanamide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.3506   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.7057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.7787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.2046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.8107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.1172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -1.1316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    3.6503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -2.2632   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -3.4678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -4.6724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -3.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -4.8062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -1.8373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660   -3.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390   -4.7332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390   -1.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1235   -3.2488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1965   -4.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1965   -1.6913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6809   -3.1757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7539   -4.5872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7539   -1.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2384   -3.1027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3114   -4.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3114   -1.5453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7958   -3.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-(Trimethoxysilyl)propyl]perfluorohexanamide

>  <INPUT>
DTXSID80893356

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893356

>  <PREFERRED_NAME>
N-[3-(Trimethoxysilyl)propyl]perfluorohexanamide

>  <CASRN>
154380-34-4

>  <INCHIKEY>
KOHZARWDVORSLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{3-[Ethoxy(dimethoxy)silyl]propyl}-2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanamide

>  <SMILES>
CCO[Si](CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C13H18F11NO4Si/c1-4-29-30(27-2,28-3)7-5-6-25-8(26)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h4-7H2,1-3H3,(H,25,26)

>  <MOLECULAR_FORMULA>
C13H18F11NO4Si

>  <AVERAGE_MASS>
489.357

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.082944392

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-Borono-4-(heptafluoropropyl)phenyl]glycinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    1.6055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    1.6055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.0672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    3.1391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    3.1391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    4.6727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    4.6727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    6.1345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    6.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    6.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    8.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    6.2183   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    8.4469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    9.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    6.9971   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    4.8285   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   10.7593   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   11.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   10.8431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   13.0717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   13.8505   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-Borono-4-(heptafluoropropyl)phenyl]glycinamide

>  <INPUT>
DTXSID20896725

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896725

>  <PREFERRED_NAME>
N-[3-Borono-4-(heptafluoropropyl)phenyl]glycinamide

>  <CASRN>
174778-59-7

>  <INCHIKEY>
ZOJXKNFPVLSDMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-Borono-4-(heptafluoropropyl)phenyl]glycinamide

>  <SMILES>
NCC(=O)NC1=CC=C(C(=C1)B(O)O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)6-2-1-5(21-8(22)4-20)3-7(6)12(23)24/h1-3,23-24H,4,20H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H10BF7N2O3

>  <AVERAGE_MASS>
362.01

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.067269

>  <MOL_FILE>
MOL_FILE

$$$$
N-[3-Dimethylaminopropyl]-N-2-[2-(2-hydroxyethoxy)ethoxy]ethylperfluorohexanesulfonamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -1.2200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.8010   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.7024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.6655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.9225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.4049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.8996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    3.1794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -2.6249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -2.1073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    0.1972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    4.7568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -0.7394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -3.3273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716   -2.8097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    0.9982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    5.5579   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -1.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -4.0298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395   -3.5245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    0.2958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    7.1353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    4.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -2.1566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371   -4.7445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074   -4.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    1.0845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5753   -4.9417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0084   -2.8590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5050   -5.4469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601    0.3820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802    1.1707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    0.4683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-[3-Dimethylaminopropyl]-N-2-[2-(2-hydroxyethoxy)ethoxy]ethylperfluorohexanesulfonamide

>  <INPUT>
DTXSID5072773

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5072773

>  <PREFERRED_NAME>
N-[3-Dimethylaminopropyl]-N-2-[2-(2-hydroxyethoxy)ethoxy]ethylperfluorohexanesulfonamide

>  <CASRN>
73772-34-6

>  <INCHIKEY>
MYUNUXCBXAGDOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}hexane-1-sulfonamide

>  <SMILES>
CN(C)CCCN(CCOCCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3

>  <MOLECULAR_FORMULA>
C17H25F13N2O5S

>  <AVERAGE_MASS>
616.44

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
616.127659206

>  <MOL_FILE>
MOL_FILE

$$$$
N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyloxycarbonyloxy] succinimide
Actelion Java MolfileCreator 1.0

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -5.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -5.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -7.2093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -7.2093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -8.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -8.6662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -8.6662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275  -10.1985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216  -10.9144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970  -12.3714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911  -13.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536  -13.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665  -14.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289  -14.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231  -15.2601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984  -16.7170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926  -17.4330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679  -18.8899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245  -19.6058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621  -19.6058   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374  -21.0627   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436  -21.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819  -21.8665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0759  -21.3014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292  -23.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003  -21.3014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471  -23.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 26 27  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Molecule Name>
N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyloxycarbonyloxy] succinimide

>  <INPUT>
DTXSID20451116

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20451116

>  <PREFERRED_NAME>
N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyloxycarbonyloxy] succinimide

>  <CASRN>
556050-48-7

>  <INCHIKEY>
XLFQCGUSTBBBAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[({[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phenyl]methoxy}carbonyl)oxy]pyrrolidine-2,5-dione

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1

>  <INCHI_STRING>
InChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2

>  <MOLECULAR_FORMULA>
C20H14F13NO5

>  <AVERAGE_MASS>
595.313

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.066438674

>  <MOL_FILE>
MOL_FILE

$$$$
N-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.9525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.1504   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.5566   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.3034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    3.3712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    2.6444   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    4.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -3.7723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -2.2183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    5.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    5.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    6.5796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -4.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -3.3712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    6.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    6.6548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    8.1837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -6.2412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -4.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    9.7879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    8.2589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -5.8402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
  4  6  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Molecule Name>
N-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID50896273

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896273

>  <PREFERRED_NAME>
N-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
299198-90-6

>  <INCHIKEY>
NMSMFTYYEWHMJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC1=CC=C(C=C1F)C1=CSC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=N1

>  <INCHI_STRING>
InChI=1S/C13H5F9N2OS/c14-6-2-1-5(3-7(6)15)8-4-26-10(23-8)24-9(25)11(16,17)12(18,19)13(20,21)22/h1-4H,(H,23,24,25)

>  <MOLECULAR_FORMULA>
C13H5F9N2OS

>  <AVERAGE_MASS>
408.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.99788743

>  <MOL_FILE>
MOL_FILE

$$$$
N-[4-(Dimethylamino)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.6583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.8743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.6917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -1.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -2.5438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    0.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.9859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -3.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -0.6359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -2.6888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -3.9049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367   -1.3388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499   -3.3470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -4.5631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5866   -1.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998   -4.0053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4416   -5.2214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366   -2.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4498   -4.6747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8139   -5.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -3.3247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7998   -5.3218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8667   -6.7276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1498   -4.4850   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4997   -5.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8497   -4.3177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1997   -4.9982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5497   -4.1615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8996   -4.8197   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2496   -3.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9666   -6.2255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Molecule Name>
N-[4-(Dimethylamino)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <INPUT>
DTXSID60896108

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896108

>  <PREFERRED_NAME>
N-[4-(Dimethylamino)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <CASRN>
118454-01-6

>  <INCHIKEY>
XGOMMFOXIOYADC-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[4-(Dimethylamino)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

>  <SMILES>
CN(C)CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F15N2O/c1-31(2)6-4-3-5-30-7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-6H2,1-2H3,(H,30,32)

>  <MOLECULAR_FORMULA>
C14H15F15N2O

>  <AVERAGE_MASS>
512.263

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.094485556

>  <MOL_FILE>
MOL_FILE

$$$$
N-[4-(Heptafluoropropyl)phenyl]acetamide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.6048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    1.6048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    3.0659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    3.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    3.1378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    4.5989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    4.6707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    4.6707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    6.1318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    6.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    6.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    8.4433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    8.4433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    9.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   10.7427   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   11.5211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   13.0541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   10.8265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
N-[4-(Heptafluoropropyl)phenyl]acetamide

>  <INPUT>
DTXSID30895946

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895946

>  <PREFERRED_NAME>
N-[4-(Heptafluoropropyl)phenyl]acetamide

>  <CASRN>
199530-73-9

>  <INCHIKEY>
DGTLBPOBSFXXAK-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[4-(Heptafluoropropyl)phenyl]acetamide

>  <SMILES>
CC(=O)NC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F7NO/c1-6(20)19-8-4-2-7(3-5-8)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3,(H,19,20)

>  <MOLECULAR_FORMULA>
C11H8F7NO

>  <AVERAGE_MASS>
303.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
303.049411023

>  <MOL_FILE>
MOL_FILE

$$$$
N-[5-(2-Chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 56 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.0741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.3713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.4454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    2.4454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    3.9522   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    4.7549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    6.3358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    4.0386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.1386   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    7.1386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    4.8414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    6.4223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    6.4223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027    4.1251   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    4.9896   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    7.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    7.2250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736    4.9279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    6.5087   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    8.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4478    6.5087   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7446    4.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    7.3115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    9.6087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0406    2.9888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5473    5.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1155    3.4952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    8.8924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4115    2.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9182    4.8661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4864    2.7789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    7.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    9.6952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8573    2.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7700    1.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2892    4.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    6.6816   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    8.9788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402    7.4844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    6.7681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4856    7.5709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083    6.8545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310    7.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1537    6.9410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764    7.7438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5991    7.0274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8218    7.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    7.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2672    7.9167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4899    7.2003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7126    8.0031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9353    7.2868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1580    8.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 15  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
>  <Molecule Name>
N-[5-(2-Chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID00896288

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896288

>  <PREFERRED_NAME>
N-[5-(2-Chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
92589-42-9

>  <INCHIKEY>
YTOFLHPVWVZTSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[5-(2-Chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CCCCCCCCCCCCCCCOC1=CC(OC(CC)C(=O)NC2=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C2OC(F)(F)C(F)Cl)=CC=C1

>  <INCHI_STRING>
InChI=1/C37H47ClF10N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-54-24-18-17-19-25(21-24)55-29(4-2)31(52)49-27-22-28(51)26(23-30(27)56-35(42,43)32(38)39)50-33(53)34(40,41)36(44,45)37(46,47)48/h17-19,21-23,29,32,51H,3-16,20H2,1-2H3,(H,49,52)(H,50,53)

>  <MOLECULAR_FORMULA>
C37H47ClF10N2O6

>  <AVERAGE_MASS>
841.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
840.2962966

>  <MOL_FILE>
MOL_FILE

$$$$
N-[5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-yl]acetamide
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.3795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    0.1505   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    2.5584   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -1.3043   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.5333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    3.3736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.5802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -3.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -3.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    4.9789   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.6588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -2.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -4.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -4.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -5.9948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -3.8878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -5.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
N-[5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-yl]acetamide

>  <INPUT>
DTXSID50896192

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896192

>  <PREFERRED_NAME>
N-[5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-yl]acetamide

>  <CASRN>
356795-59-0

>  <INCHIKEY>
UZHFMCLWCHAURR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[5-(Heptafluoropropyl)-1,3,4-thiadiazol-2-yl]acetamide

>  <SMILES>
CC(=O)NC1=NN=C(S1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H4F7N3OS/c1-2(18)15-4-17-16-3(19-4)5(8,9)6(10,11)7(12,13)14/h1H3,(H,15,17,18)

>  <MOLECULAR_FORMULA>
C7H4F7N3OS

>  <AVERAGE_MASS>
311.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
310.996330076

>  <MOL_FILE>
MOL_FILE

$$$$
N-[5-(Heptafluoropropyl)[1,1'-biphenyl]-2-yl]benzamide
Actelion Java MolfileCreator 1.0

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    1.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.0926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    3.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    4.6390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    4.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    4.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    6.1853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    6.9705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    6.9705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    8.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    8.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    9.3021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    9.3021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   10.8484   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   10.8484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    8.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   11.6337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   11.6337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    9.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   10.9330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   13.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   10.9330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   13.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   13.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   15.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   15.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   16.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 15 16  1  0  0  0  0
 23 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
N-[5-(Heptafluoropropyl)[1,1'-biphenyl]-2-yl]benzamide

>  <INPUT>
DTXSID00896223

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896223

>  <PREFERRED_NAME>
N-[5-(Heptafluoropropyl)[1,1'-biphenyl]-2-yl]benzamide

>  <CASRN>
748785-00-4

>  <INCHIKEY>
OXEFQYACCKRTBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[5-(Heptafluoropropyl)[1,1'-biphenyl]-2-yl]benzamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C(NC(=O)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C22H14F7NO/c23-20(24,21(25,26)22(27,28)29)16-11-12-18(17(13-16)14-7-3-1-4-8-14)30-19(31)15-9-5-2-6-10-15/h1-13H,(H,30,31)

>  <MOLECULAR_FORMULA>
C22H14F7NO

>  <AVERAGE_MASS>
441.349

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.096361216

>  <MOL_FILE>
MOL_FILE

$$$$
N-[5-Borono-2-(heptafluoropropyl)phenyl]glycinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.9763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.6841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -2.7111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -2.1917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -3.4459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -0.7855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -4.3961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -0.4814   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -2.8378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -5.1309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.3421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493   -4.3074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    1.9637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035   -0.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035   -5.0422   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -1.8496   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -4.2187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -6.5118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
N-[5-Borono-2-(heptafluoropropyl)phenyl]glycinamide

>  <INPUT>
DTXSID40896727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896727

>  <PREFERRED_NAME>
N-[5-Borono-2-(heptafluoropropyl)phenyl]glycinamide

>  <CASRN>
174778-60-0

>  <INCHIKEY>
NTJIDKAVRFKSDV-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[5-Borono-2-(heptafluoropropyl)phenyl]glycinamide

>  <SMILES>
NCC(=O)NC1=CC(=CC=C1C(F)(F)C(F)(F)C(F)(F)F)B(O)O

>  <INCHI_STRING>
InChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)6-2-1-5(12(23)24)3-7(6)21-8(22)4-20/h1-3,23-24H,4,20H2,(H,21,22)

>  <MOLECULAR_FORMULA>
C11H10BF7N2O3

>  <AVERAGE_MASS>
362.01

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.067269

>  <MOL_FILE>
MOL_FILE

$$$$
N-[6-(Heptafluoropropyl)-2-oxo-2H-pyran-3-yl]benzamide
Actelion Java MolfileCreator 1.0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.7731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.4044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.0933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.5462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    0.3687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    2.8664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.3193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    1.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    3.6395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    3.0924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    4.6148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011    2.4026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725    5.3879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    3.1757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    6.9104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    4.6981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3129    5.4712   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3843    6.9936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068    7.7667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7045    7.7667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0248    7.0769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    9.2892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    7.8500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0961   10.0623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4163    9.3724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 15 17  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
N-[6-(Heptafluoropropyl)-2-oxo-2H-pyran-3-yl]benzamide

>  <INPUT>
DTXSID30896271

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896271

>  <PREFERRED_NAME>
N-[6-(Heptafluoropropyl)-2-oxo-2H-pyran-3-yl]benzamide

>  <CASRN>
860454-18-8

>  <INCHIKEY>
OQPNDTLZZNMIPO-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[6-(Heptafluoropropyl)-2-oxo-2H-pyran-3-yl]benzamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1=CC=C(NC(=O)C2=CC=CC=C2)C(=O)O1

>  <INCHI_STRING>
InChI=1S/C15H8F7NO3/c16-13(17,14(18,19)15(20,21)22)10-7-6-9(12(25)26-10)23-11(24)8-4-2-1-3-5-8/h1-7H,(H,23,24)

>  <MOLECULAR_FORMULA>
C15H8F7NO3

>  <AVERAGE_MASS>
383.222

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
383.039240263

>  <MOL_FILE>
MOL_FILE

$$$$
N-[8-(Heptafluoropropyl)-9H-purin-6-yl]acetamide
Actelion Java MolfileCreator 1.0

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -1.3883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    1.6912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.3126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.7669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.2272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.2368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    0.3029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -0.8582   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    1.6155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520   -0.2903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -1.0097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015    2.0193   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   -0.1893   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258   -2.4737   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    1.2999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249   -3.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -2.3727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7491   -4.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 15  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Molecule Name>
N-[8-(Heptafluoropropyl)-9H-purin-6-yl]acetamide

>  <INPUT>
DTXSID50896218

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896218

>  <PREFERRED_NAME>
N-[8-(Heptafluoropropyl)-9H-purin-6-yl]acetamide

>  <CASRN>
147916-78-7

>  <INCHIKEY>
MHGACOGUAGEXMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[8-(Heptafluoropropyl)-9H-purin-6-yl]acetamide

>  <SMILES>
CC(=O)NC1=NC=NC2=C1N=C(N2)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H6F7N5O/c1-3(23)20-5-4-6(19-2-18-5)22-7(21-4)8(11,12)9(13,14)10(15,16)17/h2H,1H3,(H2,18,19,20,21,22,23)

>  <MOLECULAR_FORMULA>
C10H6F7N5O

>  <AVERAGE_MASS>
345.181

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.046056974

>  <MOL_FILE>
MOL_FILE

$$$$
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Actelion Java MolfileCreator 1.0

 85 90  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.0920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.4484   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.1035   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.4714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.6553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.2761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.8966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    1.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.9428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    3.1037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -2.2071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -3.3796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.5518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -2.0002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    3.1957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119    0.6897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    4.0233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    3.3106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063    1.0806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    6.9661   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    3.5175   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869    0.0690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    7.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    8.3456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753   -0.7357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674   -0.9426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    6.7822   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    8.9663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    9.6330   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -0.0920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -2.0462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3687    0.7587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    2.6439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996   -2.1841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1618   -0.5518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    7.5869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    9.7710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.8966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -2.8508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6562    1.8392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0468    3.7245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3801   -3.1957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2424   -1.5634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    9.1042   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    6.9201   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   11.1734   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -2.2071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5412    3.3336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8745   -2.8048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -3.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8057    4.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    9.4031   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    7.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -4.3222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6908    5.9086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    8.1156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    6.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9782    6.9891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1736    8.2766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0588    5.9775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2657    8.0697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4610    9.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3462    7.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5532    9.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7485   10.4377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6337    8.1386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8406   10.2308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0360   11.5182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9212    9.2192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1281   11.3113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2087   10.2997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3234   12.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4156   12.3919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4961   11.3803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6109   13.6793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7030   13.4724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7836   12.4609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8984   14.7599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9905   14.5530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1858   15.8405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0711   13.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2780   15.6335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  3  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  2  0  0  0  0
 30 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  2  0  0  0  0
 36 44  1  0  0  0  0
 37 45  2  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 39 48  2  0  0  0  0
 40 49  2  0  0  0  0
 42 50  2  0  0  0  0
 44 51  2  0  0  0  0
 47 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 16 18  1  0  0  0  0
 30 31  1  0  0  0  0
 39 46  1  0  0  0  0
 41 49  1  0  0  0  0
 43 50  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
>  <Molecule Name>
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

>  <INPUT>
DTXSID30897506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30897506

>  <PREFERRED_NAME>
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

>  <CASRN>
1401422-22-7

>  <INCHIKEY>
NOGHXMRZDNHCTE-INEHKVIGSA-N

>  <IUPAC_NAME>
9-(3-O-{(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2-deoxy-5-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl](4-methoxyphenyl)phenylmethyl}-D-erythro-pentofuranosyl)-2-(2
-methylpropanamido)-1,9-dihydro-6H-purin-6-one

>  <SMILES>
COC1=CC=C(C=C1)C(OC[C@H]1OC(C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)N1C=NC2=C1N=C(NC(=O)C(C)C)NC2=O)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C53H55F17N7O7P/c1-29(2)42(78)74-44-73-41-40(43(79)75-44)72-28-76(41)39-26-37(84-85(82-25-11-24-71)77(30(3)4)31(5)6)38(83-39)27-81-46(33-12-9-8-10-13-33,35-18-20-36(80-7)21-19-35)34-16-14-32(15-17-34)22-23-45(54,55)47(56,57)48(58,59)49(60,61)50(62,63)51(64,65)52(66,67)53(68,69)70/h8-10,12-21,28-31,37-39H,11,22-23,25-27H2,1-7H3,(H2,73,74,75,78,79)/t37-,38+,39?,46?,85?/m0/s1

>  <MOLECULAR_FORMULA>
C53H55F17N7O7P

>  <AVERAGE_MASS>
1256.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1255.362912908

>  <MOL_FILE>
MOL_FILE

$$$$
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Actelion Java MolfileCreator 1.0

 87 92  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    0.0921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.4503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.1050   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -2.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -0.8978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    1.7035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    2.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    3.1078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -2.2100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -3.3841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.0028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    3.1999   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    0.6906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    4.0517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    3.3150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149    1.0820   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    6.9983   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    3.5222   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969    0.0691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    7.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    8.3796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789   -0.9439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5840   -0.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861    1.1510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    6.8142   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    9.0012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    9.6688   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -2.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1752   -0.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408   -0.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -2.0489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3824    0.7597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7710    2.6474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    7.6199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    9.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3925   -3.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2572   -1.5654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -0.8978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -2.8546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6716    1.8417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0601    3.7294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    9.1393   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    6.9523   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   11.2112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8889   -2.8085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -2.2100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5565    3.3380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    8.0573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9709   -3.8215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -3.0157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8226    4.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    9.4386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    7.2516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5795   -5.0646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -4.3279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7075    5.9164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    8.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    6.4919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9967    6.9983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1910    8.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0787    5.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2859    8.0803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4801    9.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3678    7.0674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5750    9.1623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7693   10.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6570    8.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8642   10.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0585   11.5335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9462    9.2314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1534   11.3263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2354   10.3134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3476   12.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4425   12.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5245   11.3953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6368   13.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7317   13.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8137   12.4773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9260   14.7794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0209   14.5722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2152   15.8614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1029   13.5593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3101   15.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  3  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  2  0  0  0  0
 30 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  2  0  0  0  0
 36 44  1  0  0  0  0
 37 45  2  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 39 48  2  0  0  0  0
 40 49  2  0  0  0  0
 42 50  2  0  0  0  0
 44 51  2  0  0  0  0
 47 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 56  2  0  0  0  0
 52 57  1  0  0  0  0
 53 58  1  0  0  0  0
 54 59  1  0  0  0  0
 55 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 16 18  1  0  0  0  0
 30 31  1  0  0  0  0
 39 46  1  0  0  0  0
 41 49  1  0  0  0  0
 43 50  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
>  <Molecule Name>
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

>  <INPUT>
DTXSID10897504

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897504

>  <PREFERRED_NAME>
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

>  <CASRN>
1401422-21-6

>  <INCHIKEY>
VTRKCHXDEIVAGQ-VSVFBYLCSA-N

>  <IUPAC_NAME>
9-(3-O-{(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-2-deoxy-5-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}-D-erythro-pentofuranosyl)-2-(2-me
thylpropanamido)-1,9-dihydro-6H-purin-6-one

>  <SMILES>
COC1=CC=C(C=C1)C(OC[C@H]1OC(C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)N1C=NC2=C1N=C(NC(=O)C(C)C)NC2=O)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C54H57F17N7O8P/c1-29(2)43(79)75-45-74-42-41(44(80)76-45)73-28-77(42)40-26-38(86-87(84-25-9-24-72)78(30(3)4)31(5)6)39(85-40)27-83-47(34-14-18-36(81-7)19-15-34,35-16-20-37(82-8)21-17-35)33-12-10-32(11-13-33)22-23-46(55,56)48(57,58)49(59,60)50(61,62)51(63,64)52(65,66)53(67,68)54(69,70)71/h10-21,28-31,38-40H,9,22-23,25-27H2,1-8H3,(H2,74,75,76,79,80)/t38-,39+,40?,87?/m0/s1

>  <MOLECULAR_FORMULA>
C54H57F17N7O8P

>  <AVERAGE_MASS>
1286.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1285.373477592

>  <MOL_FILE>
MOL_FILE

$$$$
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluoroheptanesulfonamide
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.0723   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.6139   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.3248   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    1.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    2.8905   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321    2.9628   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    4.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044    4.5044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044    1.5657   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2737    3.0350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    4.2996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3460    1.6380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3460    4.5766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8153    3.1073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8876    4.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8876    1.7102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3569    3.1796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4292    4.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4292    1.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8985    3.2518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9708    4.7934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9708    1.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4401    3.3241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5124    4.8657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5124    1.9270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9818    3.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0540    4.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0540    1.9993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5234    3.4686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5956    2.0715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5956    5.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0650    3.5409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluoroheptanesulfonamide

>  <INPUT>
DTXSID2070502

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070502

>  <PREFERRED_NAME>
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluoroheptanesulfonamide

>  <CASRN>
67584-50-3

>  <INCHIKEY>
FGUIJRKFZDKNCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-[3-(trichlorosilyl)propyl]heptane-1-sulfonamide

>  <SMILES>
CCN(CCC[Si](Cl)(Cl)Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H11Cl3F15NO2SSi/c1-2-31(4-3-5-35(13,14)15)34(32,33)12(29,30)10(24,25)8(20,21)6(16,17)7(18,19)9(22,23)11(26,27)28/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C12H11Cl3F15NO2SSi

>  <AVERAGE_MASS>
652.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
650.9105819

>  <MOL_FILE>
MOL_FILE

$$$$
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.2255   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -0.4209   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.9312   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -2.4511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -2.3768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -3.6024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -3.5281   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753   -4.7536   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753   -2.1540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7494   -3.9490   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -5.4716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -5.9792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9599   -2.0797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541   -5.1869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -6.6972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846   -7.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -6.4001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591   -7.9227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893   -8.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1634   -7.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637   -9.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939   -9.6558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9680   -8.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3684  -10.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3986  -10.8814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7727  -10.0767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730  -11.5870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2032  -12.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5773  -11.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9777  -12.8125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0079  -13.3325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3820  -12.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7823  -14.0381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8125  -14.5580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6172  -15.7836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1866  -13.7534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5870  -15.2760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluorooctanesulfonamide

>  <INPUT>
DTXSID4070871

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4070871

>  <PREFERRED_NAME>
N-ethyl-N-[3-(trichlorosilyl)propyl]perfluorooctanesulfonamide

>  <CASRN>
67939-42-8

>  <INCHIKEY>
XTDOBWSCKYKWCE-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(trichlorosilyl)propyl]octane-1-sulfonamide

>  <SMILES>
CCN(CCC[Si](Cl)(Cl)Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H11Cl3F17NO2SSi/c1-2-34(4-3-5-38(14,15)16)37(35,36)13(32,33)11(27,28)9(23,24)7(19,20)6(17,18)8(21,22)10(25,26)12(29,30)31/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C13H11Cl3F17NO2SSi

>  <AVERAGE_MASS>
702.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
700.9073882

>  <MOL_FILE>
MOL_FILE

$$$$
N-methyl-N-[(3-octadecyl-2-oxo-4-oxazolidinyl)methyl]perfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 55 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -1.0203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.1661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    1.0446   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.8988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    2.5751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.6438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.2672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -1.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    3.6197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -0.6316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.8180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -2.6965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    5.1745   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    3.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -3.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -3.5954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    5.8790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    5.9640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    4.7250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089   -2.4293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -4.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -4.4942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    7.4094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    5.2595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -3.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -5.5146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -5.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    6.0490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -4.2270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976   -6.4134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625   -6.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    5.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2071   -5.1259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -7.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3286   -7.1908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    6.1340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4297   -8.2111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3732   -6.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947   -8.0896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    5.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139    6.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4744    5.5146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8348    6.3041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1952    5.5996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5556    6.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9160    5.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2765    6.4741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6369    5.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9973    6.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3577    5.8547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7181    6.6442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0786    5.9397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11  6  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
N-methyl-N-[(3-octadecyl-2-oxo-4-oxazolidinyl)methyl]perfluorooctanesulfonamide

>  <INPUT>
DTXSID30893381

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893381

>  <PREFERRED_NAME>
N-methyl-N-[(3-octadecyl-2-oxo-4-oxazolidinyl)methyl]perfluorooctanesulfonamide

>  <CASRN>
348144-85-4

>  <INCHIKEY>
QWIXWKRIOHNTCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-methyl-N-[(3-octadecyl-2-oxo-1,3-oxazolidin-4-yl)methyl]octane-1-sulfonamide

>  <SMILES>
CCCCCCCCCCCCCCCCCCN1C(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1=O

>  <INCHI_STRING>
InChI=1/C31H45F17N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-50-22(21-54-23(50)51)20-49(2)55(52,53)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h22H,3-21H2,1-2H3

>  <MOLECULAR_FORMULA>
C31H45F17N2O4S

>  <AVERAGE_MASS>
864.74

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
864.282857882

>  <MOL_FILE>
MOL_FILE

$$$$
N-tert-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -6.5359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -6.5359   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -7.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -9.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -7.9158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -7.9158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
N-tert-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID60895919

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895919

>  <PREFERRED_NAME>
N-tert-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
99089-22-2

>  <INCHIKEY>
SUHRXMXSRDLXIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-tert-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
CC(C)(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H10F7NO/c1-5(2,3)16-4(17)6(9,10)7(11,12)8(13,14)15/h1-3H3,(H,16,17)

>  <MOLECULAR_FORMULA>
C8H10F7NO

>  <AVERAGE_MASS>
269.163

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
269.065061087

>  <MOL_FILE>
MOL_FILE

$$$$
N-{1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylidene}hydroxylamine
Actelion Java MolfileCreator 1.0

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.7951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.7095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -1.2110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.3578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.3609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    0.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    3.1560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    4.7217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.4465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    5.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    3.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    7.0826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    4.8074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    2.5321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    7.8777   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    7.8777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    1.1132   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    9.4434   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    9.2355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    6.6667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    8.6728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2936    0.4037   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   10.0306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    7.4618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    9.4679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6514   -0.3058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887    1.7615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963   -0.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   10.8257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    8.2569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   10.2630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4465    1.0520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9419   -1.5168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0092   -1.0031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   11.6208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    9.0520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   11.0581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   12.4159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    9.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   11.8410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   12.6361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   13.1988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   10.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  3  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
N-{1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylidene}hydroxylamine

>  <INPUT>
DTXSID20896225

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896225

>  <PREFERRED_NAME>
N-{1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylidene}hydroxylamine

>  <CASRN>
1335496-61-1

>  <INCHIKEY>
BVXZMRRINBBFRU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{1-[3,5-Bis({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylidene}hydroxylamine

>  <SMILES>
CC(C)(C)[Si](C)(C)OCC1=CC(=CC(CO[Si](C)(C)C(C)(C)C)=C1)C(=NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C27H38F13NO3Si2/c1-20(2,3)45(7,8)43-14-16-11-17(15-44-46(9,10)21(4,5)6)13-18(12-16)19(41-42)22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h11-13,42H,14-15H2,1-10H3

>  <MOLECULAR_FORMULA>
C27H38F13NO3Si2

>  <AVERAGE_MASS>
727.754

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
727.218263277

>  <MOL_FILE>
MOL_FILE

$$$$
N-{3-[2-(Perfluorooctyl)ethylsulfanyl]-2-hydroxypropyl}-N-methylglycine
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -0.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.6554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.1717   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.7357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.8393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -1.3366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.5395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    1.7412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -2.5505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054   -2.0478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.2575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025   -0.6867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -3.2617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1665   -2.7590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -0.4537   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.8270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9636   -1.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676   -3.9729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5276   -3.4702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3246   -2.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -4.6841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8887   -4.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6857   -2.8203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1775   -5.3953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2498   -4.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0468   -3.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5386   -6.1065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6109   -5.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9720   -6.3150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   -4.2427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8997   -6.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
N-{3-[2-(Perfluorooctyl)ethylsulfanyl]-2-hydroxypropyl}-N-methylglycine

>  <INPUT>
DTXSID70896119

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896119

>  <PREFERRED_NAME>
N-{3-[2-(Perfluorooctyl)ethylsulfanyl]-2-hydroxypropyl}-N-methylglycine

>  <CASRN>
93128-66-6

>  <INCHIKEY>
UAOPHMUQOMFCMQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)sulfanyl]-2-hydroxypropyl}-N-methylglycine

>  <SMILES>
CN(CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O

>  <INCHI_STRING>
InChI=1/C16H16F17NO3S/c1-34(5-8(36)37)4-7(35)6-38-3-2-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7,35H,2-6H2,1H3,(H,36,37)

>  <MOLECULAR_FORMULA>
C16H16F17NO3S

>  <AVERAGE_MASS>
625.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
625.057943324

>  <MOL_FILE>
MOL_FILE

$$$$
N-{4-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]benzene-1-sulfonyl}acetamide
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    0.0750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.0750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.5994   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    2.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.1616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -2.1616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.6993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    4.0109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -3.6110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -3.6110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -4.3357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -5.7852   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -6.5099   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -7.7469   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -5.1229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -7.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -8.4716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -5.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -7.9468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -9.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -6.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -8.6715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -9.9085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854   -7.2845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -9.3962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471  -10.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980  -10.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -8.0092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Molecule Name>
N-{4-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]benzene-1-sulfonyl}acetamide

>  <INPUT>
DTXSID40896267

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896267

>  <PREFERRED_NAME>
N-{4-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]benzene-1-sulfonyl}acetamide

>  <CASRN>
320599-24-4

>  <INCHIKEY>
IIGNRGIDQZSRJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{4-[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)amino]benzene-1-sulfonyl}acetamide

>  <SMILES>
CC(=O)NS(=O)(=O)C1=CC=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C12H9F9N2O5S2/c1-6(24)22-29(25,26)8-4-2-7(3-5-8)23-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5,23H,1H3,(H,22,24)

>  <MOLECULAR_FORMULA>
C12H9F9N2O5S2

>  <AVERAGE_MASS>
496.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.980917213

>  <MOL_FILE>
MOL_FILE

$$$$
N-{4-[2-(3-Hydroxyanilino)-1,3-thiazol-4-yl]phenyl}benzamide
Actelion Java MolfileCreator 1.0

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.3666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.2927   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    1.3666   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -2.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    2.8193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.6072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    4.1120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    3.0532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -4.3090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.3090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    5.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    4.5060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -5.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -5.7494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    6.8575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    5.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -6.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -7.8916   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -8.5934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -7.7931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311  -10.0338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100  -10.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839  -12.1760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739  -12.1760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527  -12.8900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
  4  6  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Molecule Name>
N-{4-[2-(3-Hydroxyanilino)-1,3-thiazol-4-yl]phenyl}benzamide

>  <INPUT>
DTXSID70904001

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70904001

>  <PREFERRED_NAME>
N-{4-[2-(3-Hydroxyanilino)-1,3-thiazol-4-yl]phenyl}benzamide

>  <CASRN>
325805-97-8

>  <INCHIKEY>
XONJEPYGVLCWEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-{4-[2-(3-Hydroxyanilino)-1,3-thiazol-4-yl]phenyl}benzamide

>  <SMILES>
OC1=CC=CC(NC2=NC(=CS2)C2=CC=C(NC(=O)C3=CC=CC=C3)C=C2)=C1

>  <INCHI_STRING>
InChI=1S/C22H17N3O2S/c26-19-8-4-7-18(13-19)24-22-25-20(14-28-22)15-9-11-17(12-10-15)23-21(27)16-5-2-1-3-6-16/h1-14,26H,(H,23,27)(H,24,25)

>  <MOLECULAR_FORMULA>
C22H17N3O2S

>  <AVERAGE_MASS>
387.46

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.104147973

>  <MOL_FILE>
MOL_FILE

$$$$
N3-(2-(((heptadecafluorooctyl)sulfonyl)methylamino)ethyl)-N1-(2-(((heptadecafluorooctyl)sulfonyl)propylamino)ethyl)-4-methyl-1,3-benzenedicarboxamide
Actelion Java MolfileCreator 1.0

 79 79  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -1.2731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    1.4617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.2515   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.5344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -1.5246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.8173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.9961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    1.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.0059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.7604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    2.2633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -1.4146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -0.5973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -3.0335   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.8645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.1100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -3.2692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -2.8763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -4.4481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155   -2.2633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -2.1847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -4.5424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.0688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843   -1.6975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -3.9294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1515   -4.7781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -5.3911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -4.5738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -4.9667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032   -2.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915   -6.0512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -6.6642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -1.7761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544   -1.3989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733   -3.5836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -6.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533   -6.2870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -4.6209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3107   -2.6877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -4.2909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986   -8.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934   -7.5601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0906   -5.2025   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5524   -5.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6369   -4.3852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0986   -4.6367   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2617   -3.1907   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4758   -5.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1104   -1.7918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3186   -2.3576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1164   -3.9922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4052   -4.6367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4248   -5.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3895   -2.4834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7412   -1.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5840   -3.2378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6822   -1.4303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8649   -0.3301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0378   -2.5148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3797    0.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4642    1.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3856   -0.6287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9022    1.9175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8963    2.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1006    1.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1753    3.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2441    4.4638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3227    2.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7922    5.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0063    6.3813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7077    4.5581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7824    6.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0712    5.7526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6469    7.6073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7608    7.2929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Molecule Name>
N3-(2-(((heptadecafluorooctyl)sulfonyl)methylamino)ethyl)-N1-(2-(((heptadecafluorooctyl)sulfonyl)propylamino)ethyl)-4-methyl-1,3-benzenedicarboxamide

>  <INPUT>
DTXSID60880966

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880966

>  <PREFERRED_NAME>
N3-(2-(((heptadecafluorooctyl)sulfonyl)methylamino)ethyl)-N1-(2-(((heptadecafluorooctyl)sulfonyl)propylamino)ethyl)-4-methyl-1,3-benzenedicarboxamide

>  <CASRN>
73019-20-2

>  <INCHIKEY>
TZGYROAPHGJQIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N~3~-{2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(methyl)amino]ethyl}-N~1~-{2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)(propyl)amino]ethyl}-4-me
thylbenzene-1,3-dicarboxamide

>  <SMILES>
CCCN(CCNC(=O)C1=CC=C(C)C(=C1)C(=O)NCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C33H26F34N4O6S2/c1-4-9-71(79(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63)11-8-68-16(72)14-6-5-13(2)15(12-14)17(73)69-7-10-70(3)78(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60/h5-6,12H,4,7-11H2,1-3H3,(H,68,72)(H,69,73)

>  <MOLECULAR_FORMULA>
C33H26F34N4O6S2

>  <AVERAGE_MASS>
1284.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1284.075084463

>  <MOL_FILE>
MOL_FILE

$$$$
Nonacosafluoro-1-iodotetradecane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.0484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.8163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.1477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.9492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    2.9976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.9976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.0336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.1329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.1329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    1.9935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    3.0419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    3.0419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    1.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482    0.2363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933    2.2297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6531    3.2781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    3.2781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3323    1.3733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497    0.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2774    0.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2224    2.4660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1822    3.5144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4398    3.5144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615    1.6095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0789    0.7088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8065    0.7088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7516    2.7022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7114    3.7506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9689    3.7506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4054    1.8458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6228    0.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3504    0.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0445    2.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0043    3.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2618    3.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9345    1.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1519    0.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8796    0.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3373    2.7761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5187    2.1854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2972    3.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5547    3.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
Nonacosafluoro-1-iodotetradecane

>  <INPUT>
DTXSID5059797

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059797

>  <PREFERRED_NAME>
Nonacosafluoro-1-iodotetradecane

>  <CASRN>
307-63-1

>  <INCHIKEY>
MHIPPKXKESHCIO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluoro-14-iodotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14F29I/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44

>  <MOLECULAR_FORMULA>
C14F29I

>  <AVERAGE_MASS>
846.012

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
845.85816

>  <MOL_FILE>
MOL_FILE

$$$$
Nonadecafluoro-9-Iodononane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    1.6749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.2999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.8248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -2.7498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.7498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.2747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -4.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.7246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -5.6496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -5.6496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -7.1745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -7.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -7.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -8.6245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -8.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -8.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249  -10.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -9.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -9.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499  -11.5243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750  -12.9742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999  -11.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.4493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Nonadecafluoro-9-Iodononane

>  <INPUT>
DTXSID2060331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2060331

>  <PREFERRED_NAME>
Nonadecafluoro-9-Iodononane

>  <CASRN>
558-97-4

>  <INCHIKEY>
YYCFEDCTRHSPLB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoro-9-iodononane

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

>  <INCHI_STRING>
InChI=1S/C9F19I/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F19I

>  <AVERAGE_MASS>
595.973

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.87413

>  <MOL_FILE>
MOL_FILE

$$$$
Nonadecafluorodecanoyl chloride
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.7905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    2.3473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.1189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.4351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.6203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -1.8243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.7297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -1.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    0.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.0311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405   -0.6811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -3.2351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1000   -2.7365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8905   -1.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -3.9405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4500   -3.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2405   -2.0919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7446   -4.6459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8000   -4.1473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6027   -2.7973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0946   -5.3513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1500   -4.8527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9405   -3.5027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4445   -6.0567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4999   -5.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8499   -6.2635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2905   -4.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7945   -6.7621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Nonadecafluorodecanoyl chloride

>  <INPUT>
DTXSID40526476

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40526476

>  <PREFERRED_NAME>
Nonadecafluorodecanoyl chloride

>  <CASRN>
307-38-0

>  <INCHIKEY>
MCEDOKUQJYNLKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonadecafluorodecanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C10ClF19O/c11-1(31)2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30

>  <MOLECULAR_FORMULA>
C10ClF19O

>  <AVERAGE_MASS>
532.53

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
531.9334274

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluoro-1-iodobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.3258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.6151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.1446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.6874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.2535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.7597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710    0.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138    0.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    1.8320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -1.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluoro-1-iodobutane

>  <INPUT>
DTXSID0047583

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0047583

>  <PREFERRED_NAME>
Nonafluoro-1-iodobutane

>  <CASRN>
423-39-2

>  <INCHIKEY>
PGRFXXCKHGIFSV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane

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

>  <INCHI_STRING>
InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

>  <MOLECULAR_FORMULA>
C4F9I

>  <AVERAGE_MASS>
345.934

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
88

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
345.8901

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluoro-tert-butanol
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.5641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    1.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    1.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    3.2015   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    4.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    3.2015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    6.2565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    4.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    3.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    4.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    2.0773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluoro-tert-butanol

>  <INPUT>
DTXSID5073292

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5073292

>  <PREFERRED_NAME>
Nonafluoro-tert-butanol

>  <CASRN>
2378-02-1

>  <INCHIKEY>
XZNOAVNRSFURIR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-ol

>  <SMILES>
OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H

>  <MOLECULAR_FORMULA>
C4HF9O

>  <AVERAGE_MASS>
236.037

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
72

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
235.988368119

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluorobutane-1-sulfonoperoxoic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.8094   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -0.7222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    1.3822   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    1.4569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -0.4234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -2.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -1.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -3.1753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -3.6983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.8889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -4.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -4.9310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -6.1638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -4.1216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -5.6532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluorobutane-1-sulfonoperoxoic acid

>  <INPUT>
DTXSID50896697

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896697

>  <PREFERRED_NAME>
Nonafluorobutane-1-sulfonoperoxoic acid

>  <CASRN>
85963-79-7

>  <INCHIKEY>
OSCIIPAIQXGYEP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfonoperoxoic acid

>  <SMILES>
OOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)18(15,16)17-14/h14H

>  <MOLECULAR_FORMULA>
C4HF9O4S

>  <AVERAGE_MASS>
316.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.945183153

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluorobutyl prop-2-enoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.8884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -2.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -2.0821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -0.7384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -3.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -2.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -3.9705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -3.4621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621   -2.6753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1348   -1.1258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4058   -3.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7495   -2.5784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Molecule Name>
Nonafluorobutyl prop-2-enoate

>  <INPUT>
DTXSID70431266

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70431266

>  <PREFERRED_NAME>
Nonafluorobutyl prop-2-enoate

>  <CASRN>
2708-03-4

>  <INCHIKEY>
YBYBMKRSCHZIFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C7H3F9O2/c1-2-3(17)18-7(15,16)5(10,11)4(8,9)6(12,13)14/h2H,1H2

>  <MOLECULAR_FORMULA>
C7H3F9O2

>  <AVERAGE_MASS>
290.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.998932804

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluorobutylepoxide
Actelion Java MolfileCreator 1.0

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.0722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.3244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    1.6134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    0.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -1.2522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    1.6857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -1.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.7579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647    0.2890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.1077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    1.8301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    0.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0423    1.1438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0423   -0.3251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluorobutylepoxide

>  <INPUT>
DTXSID40379702

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379702

>  <PREFERRED_NAME>
Nonafluorobutylepoxide

>  <CASRN>
89807-87-4

>  <INCHIKEY>
QHHCBVYZWRKFLZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1

>  <INCHI_STRING>
InChI=1S/C6H3F9O/c7-3(8,2-1-16-2)4(9,10)5(11,12)6(13,14)15/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F9O

>  <AVERAGE_MASS>
262.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluoropentanamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.6425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.8712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.7214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.0789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -2.5137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.9275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.5636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -3.1562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -2.5700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -1.2061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -3.7987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -3.2125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -4.6328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835   -2.3784   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluoropentanamide

>  <INPUT>
DTXSID60400587

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60400587

>  <PREFERRED_NAME>
Nonafluoropentanamide

>  <CASRN>
13485-61-5

>  <INCHIKEY>
ZKWQYYCKXAKLPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F9NO/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H2,15,16)

>  <MOLECULAR_FORMULA>
C5H2F9NO

>  <AVERAGE_MASS>
263.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.999267155

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluoropentanoyl bromide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.7782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.0730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.3345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    2.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    3.8908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    3.9638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.9638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    5.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    5.5201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    5.5201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    7.0035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    8.5598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluoropentanoyl bromide

>  <INPUT>
DTXSID70895349

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895349

>  <PREFERRED_NAME>
Nonafluoropentanoyl bromide

>  <CASRN>
159623-35-5

>  <INCHIKEY>
CJRZVDYMJZXUDK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanoyl bromide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)=O

>  <INCHI_STRING>
InChI=1S/C5BrF9O/c6-1(16)2(7,8)3(9,10)4(11,12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5BrF9O

>  <AVERAGE_MASS>
326.944

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.898881

>  <MOL_FILE>
MOL_FILE

$$$$
Nonafluoropentanoyl chloride
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.6518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -2.0925   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    0.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.5780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.0520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    1.0406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.4242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -0.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    1.8867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    3.2703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    0.6403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319    2.7329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    3.5791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    4.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Nonafluoropentanoyl chloride

>  <INPUT>
DTXSID90379717

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379717

>  <PREFERRED_NAME>
Nonafluoropentanoyl chloride

>  <CASRN>
375-60-0

>  <INCHIKEY>
HRBNMYUNLLWPAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C5ClF9O/c6-1(16)2(7,8)3(9,10)4(11,12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5ClF9O

>  <AVERAGE_MASS>
282.49

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.9493958

>  <MOL_FILE>
MOL_FILE

$$$$
Nonatetracontafluoro-24-iodotetracosane
Actelion Java MolfileCreator 1.0

 74 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    2.3958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    3.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    4.5758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    5.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    4.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    6.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    3.5398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    6.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    4.3384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    6.3889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    7.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6841    5.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    7.1875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    8.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    7.9861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    9.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    6.7342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    8.7847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720   10.1661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    7.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0225    9.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2239   10.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916    8.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2743   10.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    9.1300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757   11.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   11.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953    9.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276   12.5619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7781   11.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   10.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795   13.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   12.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991   11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2314   14.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2818   13.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509   12.3245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832   14.9577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5337   14.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2136   13.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7351   15.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7856   15.1736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4547   13.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9870   16.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0374   15.9722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7066   14.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388   17.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2893   16.7708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9584   15.5189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   18.1522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412   17.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2103   16.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7426   18.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.7931   18.3680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4730   17.1161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9945   19.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0449   19.1666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2968   19.9652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7248   17.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2463   20.5480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
M  END
>  <Molecule Name>
Nonatetracontafluoro-24-iodotetracosane

>  <INPUT>
DTXSID10192889

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10192889

>  <PREFERRED_NAME>
Nonatetracontafluoro-24-iodotetracosane

>  <CASRN>
39823-55-7

>  <INCHIKEY>
JRJHYWMITKGGTN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24-Nonatetracontafluoro-24-iodotetracosane

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

>  <INCHI_STRING>
InChI=1S/C24F49I/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74

>  <MOLECULAR_FORMULA>
C24F49I

>  <AVERAGE_MASS>
1346.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1345.82622

>  <MOL_FILE>
MOL_FILE

$$$$
Octacosafluoro-14-iodo-2-(trifluoromethyl)tetradecane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.1850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.6672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    3.2597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.2239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    3.3343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.2986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    3.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    1.8911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    3.4836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    0.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    1.9657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    3.5583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    0.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.0404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    0.5972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278    2.1150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532    3.7076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532    0.6718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710    2.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964    3.7822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964    0.7465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142    2.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8396    3.8568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8396    0.8211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    3.9315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    0.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8006    2.4136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260    4.0061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8551    1.2690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2438    2.4883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1692    4.0808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1692    1.0451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6871    2.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0945   -0.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6124    1.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5767    1.1197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1303    2.6376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4833    1.4183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6124    4.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
>  <Molecule Name>
Octacosafluoro-14-iodo-2-(trifluoromethyl)tetradecane

>  <INPUT>
DTXSID9062934

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9062934

>  <PREFERRED_NAME>
Octacosafluoro-14-iodo-2-(trifluoromethyl)tetradecane

>  <CASRN>
3248-63-3

>  <INCHIKEY>
CCRYUWIVRLYGBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Octacosafluoro-14-iodo-2-(trifluoromethyl)tetradecane

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

>  <INCHI_STRING>
InChI=1S/C15F31I/c16-1(13(39,40)41,14(42,43)44)2(17,18)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)15(45,46)47

>  <MOLECULAR_FORMULA>
C15F31I

>  <AVERAGE_MASS>
896.02

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
895.85497

>  <MOL_FILE>
MOL_FILE

$$$$
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.4444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    3.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.3810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.4635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    3.8730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    3.3016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    4.9270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    2.5651   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    3.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.6540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.4794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3143    2.7429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714    3.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    2.8317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857    3.6571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3429    2.9206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6000    3.7460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8572    3.0095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1143    3.8349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3714    3.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6286    3.9238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8857    3.1873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1429    4.0127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000    3.2762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6572    4.1016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9143    3.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

>  <INPUT>
DTXSID10336923

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10336923

>  <PREFERRED_NAME>
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

>  <CASRN>
400-57-7

>  <INCHIKEY>
ABJHYFXBHBSPMK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octadecyl heptafluorobutanoate

>  <SMILES>
CCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3

>  <MOLECULAR_FORMULA>
C22H37F7O2

>  <AVERAGE_MASS>
466.525

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
466.268177572

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluoro-1-butene
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    2.4162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.1002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.3521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.9139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    2.3035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.3255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.7276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    2.5414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    3.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    0.4882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Octafluoro-1-butene

>  <INPUT>
DTXSID10880133

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880133

>  <PREFERRED_NAME>
Octafluoro-1-butene

>  <CASRN>
357-26-6

>  <INCHIKEY>
ZVJOQYFQSQJDDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,4-Octafluorobut-1-ene

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

>  <INCHI_STRING>
InChI=1S/C4F8/c5-1(2(6)7)3(8,9)4(10,11)12

>  <MOLECULAR_FORMULA>
C4F8

>  <AVERAGE_MASS>
200.031

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
199.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluoroadipamide
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.9454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -3.3920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.1223   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.9727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -1.6461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.3991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.8355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    1.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    2.5814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    2.0202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    3.6165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    1.3094   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
Octafluoroadipamide

>  <INPUT>
DTXSID80310730

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80310730

>  <PREFERRED_NAME>
Octafluoroadipamide

>  <CASRN>
355-66-8

>  <INCHIKEY>
SVURUIRNGAQISR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluorohexanediamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(N)=O

>  <INCHI_STRING>
InChI=1S/C6H4F8N2O2/c7-3(8,1(15)17)5(11,12)6(13,14)4(9,10)2(16)18/h(H2,15,17)(H2,16,18)

>  <MOLECULAR_FORMULA>
C6H4F8N2O2

>  <AVERAGE_MASS>
288.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
288.014502681

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluoroadipoyl difluoride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -0.7134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.1653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.4894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    0.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    2.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.4881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    3.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    2.5407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.3017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    3.9300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    3.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    2.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    4.9563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Molecule Name>
Octafluoroadipoyl difluoride

>  <INPUT>
DTXSID10191317

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10191317

>  <PREFERRED_NAME>
Octafluoroadipoyl difluoride

>  <CASRN>
37881-62-2

>  <INCHIKEY>
FDGCJTUAVVJFMB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluorohexanedioyl difluoride

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

>  <INCHI_STRING>
InChI=1S/C6F10O2/c7-1(17)3(9,10)5(13,14)6(15,16)4(11,12)2(8)18

>  <MOLECULAR_FORMULA>
C6F10O2

>  <AVERAGE_MASS>
294.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
293.97386087

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluorocyclobutane
Actelion Java MolfileCreator 1.0

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.3400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -1.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -0.2671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -3.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -2.0642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -1.6756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    0.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -1.9913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -3.0355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Molecule Name>
Octafluorocyclobutane

>  <INPUT>
DTXSID9041811

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9041811

>  <PREFERRED_NAME>
Octafluorocyclobutane

>  <CASRN>
115-25-3

>  <INCHIKEY>
BCCOBQSFUDVTJQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluorocyclobutane

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10

>  <MOLECULAR_FORMULA>
C4F8

>  <AVERAGE_MASS>
200.031

>  <NUMBER_OF_PUBMED_ARTICLES>
8

>  <PUBCHEM_DATA_SOURCES>
65

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
199.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluorocyclopentene
Actelion Java MolfileCreator 1.0

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.2447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    1.3165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    2.7049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.2154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.7767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    3.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    2.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    3.6145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.5493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    3.9017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    4.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    4.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Octafluorocyclopentene

>  <INPUT>
DTXSID7073193

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7073193

>  <PREFERRED_NAME>
Octafluorocyclopentene

>  <CASRN>
559-40-0

>  <INCHIKEY>
YBMDPYAEZDJWNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,3,4,4,5,5-Octafluorocyclopent-1-ene

>  <SMILES>
FC1=C(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5F8/c6-1-2(7)4(10,11)5(12,13)3(1,8)9

>  <MOLECULAR_FORMULA>
C5F8

>  <AVERAGE_MASS>
212.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
211.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluoronaphthalene
Actelion Java MolfileCreator 1.0

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.7173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.1772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.7116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -4.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -2.0765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.2517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -2.8316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    1.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   -0.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -4.2915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -2.0010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    0.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -2.7309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 10  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Molecule Name>
Octafluoronaphthalene

>  <INPUT>
DTXSID60185221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60185221

>  <PREFERRED_NAME>
Octafluoronaphthalene

>  <CASRN>
313-72-4

>  <INCHIKEY>
JDCMOHAFGDQQJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluoronaphthalene

>  <SMILES>
FC1=C(F)C2=C(C(F)=C1F)C(F)=C(F)C(F)=C2F

>  <INCHI_STRING>
InChI=1S/C10F8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12

>  <MOLECULAR_FORMULA>
C10F8

>  <AVERAGE_MASS>
272.097

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
96

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
271.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Octafluorotetrahydrothiophene 1,1-dioxide
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.2952   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.2952   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.8242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.8242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    0.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -3.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -2.5787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -3.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.5787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Octafluorotetrahydrothiophene 1,1-dioxide

>  <INPUT>
DTXSID90194902

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90194902

>  <PREFERRED_NAME>
Octafluorotetrahydrothiophene 1,1-dioxide

>  <CASRN>
42060-64-0

>  <INCHIKEY>
CBDPDNLRQXGUIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoro-1lambda~6~-thiolane-1,1-dione

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)S(=O)(=O)C1(F)F

>  <INCHI_STRING>
InChI=1S/C4F8O2S/c5-1(6)2(7,8)4(11,12)15(13,14)3(1,9)10

>  <MOLECULAR_FORMULA>
C4F8O2S

>  <AVERAGE_MASS>
264.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
263.949125718

>  <MOL_FILE>
MOL_FILE

$$$$
Octan-2-yl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.8533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.7145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.2728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -2.4897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    0.0782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -3.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.5582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -3.9523   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546   -1.7194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1056   -2.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565   -1.5296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726   -3.7625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074   -2.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1583   -1.3398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5093   -1.9762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8602   -1.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2111   -1.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
Octan-2-yl heptafluorobutanoate

>  <INPUT>
DTXSID10895621

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895621

>  <PREFERRED_NAME>
Octan-2-yl heptafluorobutanoate

>  <CASRN>
560-01-0

>  <INCHIKEY>
CQNVNDNWIKZAAI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octan-2-yl heptafluorobutanoate

>  <SMILES>
CCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H17F7O2/c1-3-4-5-6-7-8(2)21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H17F7O2

>  <AVERAGE_MASS>
326.255

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
326.111676928

>  <MOL_FILE>
MOL_FILE

$$$$
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -0.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.6419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -1.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -2.6041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -0.0606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.1075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -0.7631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -3.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -2.8100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -1.4655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -4.0090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -3.5125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -2.1680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -4.7115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -4.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -2.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   -5.4140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -4.9174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7554   -4.1302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8281   -2.5798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0998   -4.8327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4442   -4.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7887   -4.7479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester

>  <INPUT>
DTXSID90456411

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90456411

>  <PREFERRED_NAME>
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester

>  <CASRN>
153296-01-6

>  <INCHIKEY>
KJFUHDMIAMFMPU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate

>  <SMILES>
CCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
Octatriacontafluorooctadecane
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    3.1638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    3.1638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.7095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    6.1827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    6.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    7.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    7.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    7.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    9.2740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    9.3465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    9.3465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   10.8197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   10.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   10.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   12.3654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   12.4378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   12.4378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   13.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   13.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   13.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   15.4567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   15.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   15.5291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   17.0024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   17.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   17.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   18.5480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   18.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   18.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   20.0937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   20.1662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   20.1662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   21.6394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   21.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   21.7118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   23.1850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   23.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   23.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   24.7307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   24.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   24.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   26.2764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   26.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   26.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   27.8220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   29.3677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   27.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   27.8945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
>  <Molecule Name>
Octatriacontafluorooctadecane

>  <INPUT>
DTXSID20895455

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895455

>  <PREFERRED_NAME>
Octatriacontafluorooctadecane

>  <CASRN>
24768-65-8

>  <INCHIKEY>
CKIFXJXKYOEESC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octatriacontafluorooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18F38/c19-1(20,3(23,24)5(27,28)7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)53)2(21,22)4(25,26)6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(54,55)56

>  <MOLECULAR_FORMULA>
C18F38

>  <AVERAGE_MASS>
938.137

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
937.939320194

>  <MOL_FILE>
MOL_FILE

$$$$
Orthobutyric acid, heptafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)
Actelion Java MolfileCreator 1.0

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    2.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    2.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    2.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    3.6129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    3.8164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    3.6129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    4.8172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    6.9883   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    3.7825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    4.0200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    7.6837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    4.8850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    5.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    6.2759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    7.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    7.8533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Orthobutyric acid, heptafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)

>  <INPUT>
DTXSID50185114

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50185114

>  <PREFERRED_NAME>
Orthobutyric acid, heptafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)

>  <CASRN>
31185-68-9

>  <INCHIKEY>
MEQDZELXTCMMLF-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-Ethyl-1-(heptafluoropropyl)-2,6,7-trioxabicyclo[2.2.2]octane

>  <SMILES>
CCC12COC(OC1)(OC2)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H11F7O3/c1-2-6-3-18-10(19-4-6,20-5-6)8(13,14)7(11,12)9(15,16)17/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C10H11F7O3

>  <AVERAGE_MASS>
312.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
312.059641355

>  <MOL_FILE>
MOL_FILE

$$$$
Pentacosafluoro-1-iodododecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    3.1817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    1.6654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    3.2563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    0.2237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    1.7400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.3308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.2983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    1.8146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.4054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    1.8891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    3.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    0.4474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    1.9637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    3.5546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    0.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    2.0383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    0.5966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    2.1128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    3.7037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    0.6711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4591    2.1874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    3.7783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    0.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9008    2.2620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262    3.8528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262    0.8203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3425    2.3366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2679    3.9274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2679    0.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7842    2.4111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2259    2.4857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7097    4.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7097    0.9694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
Pentacosafluoro-1-iodododecane

>  <INPUT>
DTXSID0059796

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059796

>  <PREFERRED_NAME>
Pentacosafluoro-1-iodododecane

>  <CASRN>
307-60-8

>  <INCHIKEY>
WBYCUETVRCXUPE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-12-iodododecane

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

>  <INCHI_STRING>
InChI=1S/C12F25I/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38

>  <MOLECULAR_FORMULA>
C12F25I

>  <AVERAGE_MASS>
745.997

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
50

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
745.86455

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluoro(1-13C)octanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.2304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.9388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -2.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -1.6529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.1816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -3.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -2.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -4.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.9215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -4.1013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -5.6424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -6.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -5.3441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -6.8728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -7.3823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -6.5621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -8.1032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -8.6127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -7.7925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -9.3211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -9.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1032   -9.7685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915  -11.0735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  ISO  1  23  13
M  END
>  <Molecule Name>
Pentadecafluoro(1-13C)octanoic acid

>  <INPUT>
DTXSID70892570

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70892570

>  <PREFERRED_NAME>
Pentadecafluoro(1-13C)octanoic acid

>  <CASRN>
864071-09-0

>  <INCHIKEY>
SNGREZUHAYWORS-OUBTZVSYSA-N

>  <IUPAC_NAME>
Pentadecafluoro(1-~13~C)octanoic acid

>  <SMILES>
O[13C](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/i1+1

>  <MOLECULAR_FORMULA>
C7[13C]HF15O2

>  <AVERAGE_MASS>
415.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
414.977056552

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluoro-2-iodoheptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    0.0740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    0.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    1.6529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.3569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    3.2318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    1.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.2829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.2829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -2.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.7137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -4.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -4.1446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -4.1446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -5.6495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -5.5755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -5.5755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -7.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -8.5113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -7.0064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -7.0064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Pentadecafluoro-2-iodoheptane

>  <INPUT>
DTXSID50880233

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880233

>  <PREFERRED_NAME>
Pentadecafluoro-2-iodoheptane

>  <CASRN>
24394-25-0

>  <INCHIKEY>
OPYCVFHSYCUOGR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-Pentadecafluoro-6-iodoheptane

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

>  <INCHI_STRING>
InChI=1/C7F15I/c8-1(9,2(10,11)4(14,15)6(17,18)19)3(12,13)5(16,23)7(20,21)22

>  <MOLECULAR_FORMULA>
C7F15I

>  <AVERAGE_MASS>
495.958

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.88052

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.4109   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.0730   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    1.4230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -1.1311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    1.6298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    0.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.4960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.2649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    0.2189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    2.8460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -1.1919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002   -1.1190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    1.8487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840    0.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -1.0460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570    1.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    0.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4138   -0.9730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4138    1.9947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976    0.5108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4544    0.5838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9706   -0.9000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9706    2.0676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide

>  <INPUT>
DTXSID6071665

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071665

>  <PREFERRED_NAME>
Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide

>  <CASRN>
68555-76-0

>  <INCHIKEY>
UIZUTEDYGNRNSW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H8F15NO3S/c1-26(2-3-27)30(28,29)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h27H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H8F15NO3S

>  <AVERAGE_MASS>
507.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.998536741

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluoroheptyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.8123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.1995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.4249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.6247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.0119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    3.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    1.1997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    3.2493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    4.6365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    2.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    4.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    5.4363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    2.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234    4.8615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358    3.6242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    6.2487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    5.6738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855    4.4366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    7.0610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8979    6.4861   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351    5.7613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    4.3116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3724    6.5736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2974    8.1733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6096    5.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
Pentadecafluoroheptyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID90624471

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90624471

>  <PREFERRED_NAME>
Pentadecafluoroheptyl 2-methylprop-2-enoate

>  <CASRN>
96724-20-8

>  <INCHIKEY>
HEFHMJVNMXDZKE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluoroheptyl 2-methylprop-2-enoatato

>  <SMILES>
CC(=C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H5F15O2/c1-3(2)4(27)28-11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h1H2,2H3

>  <MOLECULAR_FORMULA>
C11H5F15O2

>  <AVERAGE_MASS>
454.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.005001846

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluorooctanoyl bromide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.0849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.3407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    3.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    3.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    5.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    5.5182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    5.5182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    6.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    7.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    7.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    8.5502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    8.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    8.6229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   10.1025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   10.1753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   10.1753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   11.6549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   13.2073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   11.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   11.7277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Pentadecafluorooctanoyl bromide

>  <INPUT>
DTXSID50895544

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895544

>  <PREFERRED_NAME>
Pentadecafluorooctanoyl bromide

>  <CASRN>
222037-87-8

>  <INCHIKEY>
WQELDDKOSOQCBX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanoyl bromide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)=O

>  <INCHI_STRING>
InChI=1S/C8BrF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24

>  <MOLECULAR_FORMULA>
C8BrF15O

>  <AVERAGE_MASS>
476.967

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
475.8893

>  <MOL_FILE>
MOL_FILE

$$$$
Pentadecafluorooctanoyl chloride
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    0.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    2.3462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.0851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.1184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -0.6078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    0.7416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -1.3129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    0.0365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -2.5164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -2.0180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5372   -0.6686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419   -3.2215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -2.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866   -1.3737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913   -3.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458   -3.4282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2360   -2.0788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407   -4.6317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7952   -4.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1446   -4.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5975   -2.7839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0901   -5.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Pentadecafluorooctanoyl chloride

>  <INPUT>
DTXSID40187142

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40187142

>  <PREFERRED_NAME>
Pentadecafluorooctanoyl chloride

>  <CASRN>
335-64-8

>  <INCHIKEY>
AQQBRCXWZZAFOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24

>  <MOLECULAR_FORMULA>
C8ClF15O

>  <AVERAGE_MASS>
432.51

>  <NUMBER_OF_PUBMED_ARTICLES>
1179

>  <PUBCHEM_DATA_SOURCES>
63

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.9398148

>  <MOL_FILE>
MOL_FILE

$$$$
Pentafluoro(1,2,2-trifluoro-2-((trifluorovinyl)oxy)-1-(trifluoromethyl)ethoxy)benzene
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    0.8210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.1699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    3.2274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    3.2274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.2457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.9909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    4.8128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    2.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.3397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.5671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    2.8735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    1.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    4.6854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950    2.0808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    5.4215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978    6.1434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    4.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.9484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    3.2982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530    2.1658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    1.1183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9046    1.2032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8530    0.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142    2.5904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
Pentafluoro(1,2,2-trifluoro-2-((trifluorovinyl)oxy)-1-(trifluoromethyl)ethoxy)benzene

>  <INPUT>
DTXSID60865157

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60865157

>  <PREFERRED_NAME>
Pentafluoro(1,2,2-trifluoro-2-((trifluorovinyl)oxy)-1-(trifluoromethyl)ethoxy)benzene

>  <CASRN>
24520-19-2

>  <INCHIKEY>
QYMQYPBAGDZNMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,3,4,5-Pentafluoro-6-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)benzene

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(OC1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11F14O2/c12-1-2(13)4(15)6(5(16)3(1)14)26-9(20,10(21,22)23)11(24,25)27-8(19)7(17)18

>  <MOLECULAR_FORMULA>
C11F14O2

>  <AVERAGE_MASS>
430.097

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.967473522

>  <MOL_FILE>
MOL_FILE

$$$$
Pentafluoroiodoethane
Actelion Java MolfileCreator 1.0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.0725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    1.6070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    0.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    1.6916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.2175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Molecule Name>
Pentafluoroiodoethane

>  <INPUT>
DTXSID8040149

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8040149

>  <PREFERRED_NAME>
Pentafluoroiodoethane

>  <CASRN>
354-64-3

>  <INCHIKEY>
UXPOJVLZTPGWFX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2-Pentafluoro-2-iodoethane

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

>  <INCHI_STRING>
InChI=1S/C2F5I/c3-1(4,5)2(6,7)8

>  <MOLECULAR_FORMULA>
C2F5I

>  <AVERAGE_MASS>
245.918

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
81

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
245.89649

>  <MOL_FILE>
MOL_FILE

$$$$
Pentatetracontafluoro-22-iododocosane
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    2.3958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    3.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    4.5758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    5.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    4.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    6.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    3.5398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    6.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430    4.3384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    6.3889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    7.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6841    5.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2668    7.1875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    8.5688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    7.9861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    9.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    6.7342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    8.7847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720   10.1661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    7.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0225    9.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916    8.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2239   10.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2743   10.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    9.1300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757   11.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   11.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953    9.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276   12.5619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7781   11.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   10.7272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795   13.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   12.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991   11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2313   14.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2818   13.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509   12.3245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832   14.9577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5337   14.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2136   13.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7351   15.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7856   15.1736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4547   13.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9870   16.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0374   15.9722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7065   14.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388   17.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2893   16.7708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9584   15.5189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   18.1521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412   17.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7931   18.3680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2211   16.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7426   18.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Molecule Name>
Pentatetracontafluoro-22-iododocosane

>  <INPUT>
DTXSID60183949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60183949

>  <PREFERRED_NAME>
Pentatetracontafluoro-22-iododocosane

>  <CASRN>
29809-36-7

>  <INCHIKEY>
XEPZXQWMUFPPFO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22-Pentatetracontafluoro-22-iododocosane

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

>  <INCHI_STRING>
InChI=1S/C22F45I/c23-1(24,3(27,28)5(31,32)7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)19(59,60)21(63,64)65)2(25,26)4(29,30)6(33,34)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)20(61,62)22(66,67)68

>  <MOLECULAR_FORMULA>
C22F45I

>  <AVERAGE_MASS>
1246.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1245.83261

>  <MOL_FILE>
MOL_FILE

$$$$
Pentyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.2428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.9156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.3991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -2.4857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -3.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -1.6419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.1698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -2.2918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -4.6064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -2.3260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -0.9122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -3.5346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -2.9645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -3.0102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702   -1.5849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -4.2074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2061   -3.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -2.1664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5858   -4.3442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613   -2.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562   -4.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -2.8505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -2.0068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -2.6909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Pentyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID20896508

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896508

>  <PREFERRED_NAME>
Pentyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
183873-55-4

>  <INCHIKEY>
NEIGUPRBJAEGKO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C11H11F11O3/c1-2-3-4-5-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H11F11O3

>  <AVERAGE_MASS>
400.188

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
400.053254007

>  <MOL_FILE>
MOL_FILE

$$$$
Pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.6359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.8519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.7140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -1.2718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.0781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -2.4878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -1.9077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -0.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -3.1237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -2.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -1.1937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -3.7596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494   -3.1795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -2.3539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4492   -2.9898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5161   -4.3955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7991   -2.1643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1489   -2.8002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4988   -1.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8487   -2.6105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1986   -1.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5485   -2.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Molecule Name>
Pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <INPUT>
DTXSID70759053

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70759053

>  <PREFERRED_NAME>
Pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <CASRN>
94345-13-8

>  <INCHIKEY>
PXMKFOKNMZOHJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

>  <SMILES>
CCCCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H15F9O2/c1-2-3-4-7-23-8(22)5-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-7H2,1H3

>  <MOLECULAR_FORMULA>
C12H15F9O2

>  <AVERAGE_MASS>
362.236

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.09283319

>  <MOL_FILE>
MOL_FILE

$$$$
Perflenapent
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    1.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.6158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    3.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    3.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    4.6304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    4.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    6.1739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    6.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    6.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    7.7173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    9.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    7.7897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    7.7897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perflenapent

>  <INPUT>
DTXSID3046613

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3046613

>  <PREFERRED_NAME>
Perflenapent

>  <CASRN>
678-26-2

>  <INCHIKEY>
NJCBUSHGCBERSK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dodecafluoropentane

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

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

>  <MOLECULAR_FORMULA>
C5F12

>  <AVERAGE_MASS>
288.036

>  <NUMBER_OF_PUBMED_ARTICLES>
115

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perflisobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.9172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -2.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.6165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.3858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -3.8343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -1.8327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -3.8343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    0.6270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.8199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -0.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perflisobutane

>  <INPUT>
DTXSID50188882

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50188882

>  <PREFERRED_NAME>
Perflisobutane

>  <CASRN>
354-92-7

>  <INCHIKEY>
COQIQRBKEGPRSG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,3-Heptafluoro-2-(trifluoromethyl)propane

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

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

>  <MOLECULAR_FORMULA>
C4F10

>  <AVERAGE_MASS>
238.028

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
237.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluamine
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    1.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    3.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    3.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    3.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    4.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    4.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    4.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    6.2442   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    7.0247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    7.0247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    8.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    5.8173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    7.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    5.8173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    8.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.8174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    9.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    6.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    8.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    6.6100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    9.1711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    8.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    9.3907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    9.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    7.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    7.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    9.9517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    9.3907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluamine

>  <INPUT>
DTXSID9059834

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059834

>  <PREFERRED_NAME>
Perfluamine

>  <CASRN>
338-83-0

>  <INCHIKEY>
JAJLKEVKNDUJBG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,3-Heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24

>  <MOLECULAR_FORMULA>
C9F21N

>  <AVERAGE_MASS>
521.072

>  <NUMBER_OF_PUBMED_ARTICLES>
28

>  <PUBCHEM_DATA_SOURCES>
79

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
520.969540427

>  <MOL_FILE>
MOL_FILE

$$$$
Perflubrodec
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.5976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    3.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.1442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    3.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.5768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.9430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    3.9939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    5.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    4.7927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    3.5405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    6.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650    5.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    4.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    6.9731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172    6.3903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    5.1381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    7.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2693    7.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9385    5.9369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4705    8.5707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214    7.9878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7736    8.7866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    6.7357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7227    9.3695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perflubrodec

>  <INPUT>
DTXSID70184725

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70184725

>  <PREFERRED_NAME>
Perflubrodec

>  <CASRN>
307-43-7

>  <INCHIKEY>
JCAULFRGWRHHIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10BrF21/c11-9(28,29)7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32

>  <MOLECULAR_FORMULA>
C10BrF21

>  <AVERAGE_MASS>
598.98

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
597.884804

>  <MOL_FILE>
MOL_FILE

$$$$
Perflunafene
Actelion Java MolfileCreator 1.0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.0757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.4754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -1.3746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.8954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -1.2989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -2.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -2.1060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    2.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    2.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.1639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -3.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -3.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -1.2863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.7655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    0.9962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.7365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -2.0177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    2.3960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    2.3960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    0.2648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -3.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -1.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    1.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    0.3405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -1.1223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -2.4465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perflunafene

>  <INPUT>
DTXSID0046511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0046511

>  <PREFERRED_NAME>
Perflunafene

>  <CASRN>
306-94-5

>  <INCHIKEY>
UWEYRJFJVCLAGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octadecafluorodecahydronaphthalene

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16

>  <MOLECULAR_FORMULA>
C10F18

>  <AVERAGE_MASS>
462.081

>  <NUMBER_OF_PUBMED_ARTICLES>
284

>  <PUBCHEM_DATA_SOURCES>
146

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
461.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro dimethylethylpentane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.2477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.4953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.4197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -3.2137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -3.7430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -5.1041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -3.1255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -4.9907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -4.2093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -3.3271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.5123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -4.1715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -6.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -5.8855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -3.5288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -4.6882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.7392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.1008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -7.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -5.4192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -7.4860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -6.7803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -4.8395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -7.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro dimethylethylpentane

>  <INPUT>
DTXSID50198289

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50198289

>  <PREFERRED_NAME>
Perfluoro dimethylethylpentane

>  <CASRN>
50285-18-2

>  <INCHIKEY>
GEXSLRJJTOFEMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,5,5,5-Decafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C9F20/c10-1(4(13,14)9(27,28)29,2(11,5(15,16)17)6(18,19)20)3(12,7(21,22)23)8(24,25)26

>  <MOLECULAR_FORMULA>
C9F20

>  <AVERAGE_MASS>
488.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro tert-butylcyclohexane
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    0.1460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.1416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.1416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.9370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    2.2147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    3.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.9370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    1.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.6992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.7722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    5.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    4.4902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    3.2490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    5.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    5.6827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    5.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    7.3984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    6.8508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    6.1816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    8.9316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    8.4084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    8.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    7.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    8.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    6.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    6.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    7.6418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    5.1351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro tert-butylcyclohexane

>  <INPUT>
DTXSID70233868

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70233868

>  <PREFERRED_NAME>
Perfluoro tert-butylcyclohexane

>  <CASRN>
84808-64-0

>  <INCHIKEY>
VLTXBOGHSBHSAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

>  <SMILES>
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

>  <MOLECULAR_FORMULA>
C10F20

>  <AVERAGE_MASS>
500.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(1,1-dimethylcyclobutane)
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.9835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.5674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.2193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -1.7653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -1.3870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -2.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -3.0137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -0.3657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -1.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -3.7576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -4.2998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -5.2077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -3.0263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -5.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -5.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -4.3250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(1,1-dimethylcyclobutane)

>  <INPUT>
DTXSID70897525

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897525

>  <PREFERRED_NAME>
Perfluoro(1,1-dimethylcyclobutane)

>  <CASRN>
37360-98-8

>  <INCHIKEY>
TXGPGHBYAPBDAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3-Hexafluoro-4,4-bis(trifluoromethyl)cyclobutane

>  <SMILES>
FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F12/c7-2(8)1(5(13,14)15,6(16,17)18)3(9,10)4(2,11)12

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(1,3-dipropoxycyclohexane)
Actelion Java MolfileCreator 1.0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.3438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.4164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.8934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    4.2372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    3.6682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.5448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.5448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    5.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    5.0120   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.9781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.5133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    0.2421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    6.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    4.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    3.0508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    6.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    6.6342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    8.1112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -1.6464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679    0.8959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -1.1380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    8.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    8.1838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    9.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -2.3365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7117    0.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807   -1.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   11.2104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    9.7334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    9.7334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6244   -2.5181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5906   -3.0266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0676   -0.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(1,3-dipropoxycyclohexane)

>  <INPUT>
DTXSID70379811

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379811

>  <PREFERRED_NAME>
Perfluoro(1,3-dipropoxycyclohexane)

>  <CASRN>
400626-83-7

>  <INCHIKEY>
ANARGVKRHRBDMP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-bis(heptafluoropropoxy)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C12F24O2/c13-1(14)2(15,16)7(25,37-11(33,34)5(21,22)9(27,28)29)4(19,20)8(26,3(1,17)18)38-12(35,36)6(23,24)10(30,31)32

>  <MOLECULAR_FORMULA>
C12F24O2

>  <AVERAGE_MASS>
632.092

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
631.951505152

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoic) acid
Actelion Java MolfileCreator 1.0

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.7886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.1564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.9574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    2.3906   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    0.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    3.9678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.4436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.8502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    4.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    4.0418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    5.5451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    5.6190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    5.6190   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    7.1224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    6.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    8.6996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024    7.1963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    8.4039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    7.7878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    6.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    8.3546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    9.1556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    7.6399   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    9.7224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    8.4409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   10.5234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   10.4371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    9.8087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    7.2209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    9.2418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   10.6096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    8.0219   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   10.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    8.0958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   10.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   11.4106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    9.9565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    9.6731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    6.6664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    8.1698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    9.7470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    6.7404   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    8.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    6.0380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    8.3176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    6.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    9.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    6.7527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    4.8181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    5.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    6.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811    4.1157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3897    4.6332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096    3.9309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0921    6.0010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887    3.4133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoic) acid

>  <INPUT>
DTXSID20892444

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20892444

>  <PREFERRED_NAME>
Perfluoro(2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoic) acid

>  <CASRN>
52481-85-3

>  <INCHIKEY>
ANKSFLDOVZNXOJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18HF35O7/c19-2(1(54)55,8(26,27)28)56-15(46,47)4(22,10(32,33)34)58-17(50,51)6(24,12(38,39)40)60-18(52,53)7(25,13(41,42)43)59-16(48,49)5(23,11(35,36)37)57-14(44,45)3(20,21)9(29,30)31/h(H,54,55)

>  <MOLECULAR_FORMULA>
C18HF35O7

>  <AVERAGE_MASS>
994.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
993.916338077

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2,7-dimethyl-3,6-dioxasuberoyl) fluoride
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.4667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -1.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -2.4069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.3510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.8804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.0656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -2.5950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -3.1215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.3259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   -1.7801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -3.0212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -0.3886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -2.4947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867   -1.6798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.2883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278   -0.8650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -2.9209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526    0.7396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689   -1.5796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -4.1620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   -3.6480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3549   -2.1061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2,7-dimethyl-3,6-dioxasuberoyl) fluoride

>  <INPUT>
DTXSID60880360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880360

>  <PREFERRED_NAME>
Perfluoro(2,7-dimethyl-3,6-dioxasuberoyl) fluoride

>  <CASRN>
1644-10-6

>  <INCHIKEY>
BICFBNRRGCNLMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[(1,1,2,2-Tetrafluoroethane-1,2-diyl)bis(oxy)]bis(tetrafluoropropanoyl fluoride)

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F14O4/c9-1(23)3(11,5(13,14)15)25-7(19,20)8(21,22)26-4(12,2(10)24)6(16,17)18

>  <MOLECULAR_FORMULA>
C8F14O4

>  <AVERAGE_MASS>
426.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.957302762

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-((6-chlorohexyl)oxy)ethanesulfonic acid)
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.6757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.9399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.7193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -1.3514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.0436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -2.0380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.6430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -3.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -2.7137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -3.9780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -3.4004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -2.0053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -4.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854   -4.0761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -5.3403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   -2.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -4.7627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139   -3.9562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -2.5612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896   -5.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -3.1497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6423   -2.3432   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -1.7547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   -4.4139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358   -0.9482   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3181   -3.6074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066   -1.5367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-((6-chlorohexyl)oxy)ethanesulfonic acid)

>  <INPUT>
DTXSID80892506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80892506

>  <PREFERRED_NAME>
Perfluoro(2-((6-chlorohexyl)oxy)ethanesulfonic acid)

>  <CASRN>
756426-58-1

>  <INCHIKEY>
GGOUUEMCWBTDMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(6-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)oxy]-1,1,2,2-tetrafluoroethane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)

>  <MOLECULAR_FORMULA>
C8HClF16O4S

>  <AVERAGE_MASS>
532.58

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
531.902858

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-(2-phenoxypropoxy)propanoyl) fluoride
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.8460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.1664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    3.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    3.3702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -1.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.0125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    5.0484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    2.6906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.3329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    3.5228   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    2.7877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    1.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    4.5630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690    3.5367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    5.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    6.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    5.7003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858    2.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858    4.8681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    2.7600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429    3.5644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597    4.8959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597    1.8169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247    2.8293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056    1.1928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838    0.8876   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    4.6046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9415    1.9417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2868    3.7586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-(2-phenoxypropoxy)propanoyl) fluoride

>  <INPUT>
DTXSID90880237

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880237

>  <PREFERRED_NAME>
Perfluoro(2-(2-phenoxypropoxy)propanoyl) fluoride

>  <CASRN>
25711-77-7

>  <INCHIKEY>
BTMPGBKXGNLFBU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(pentafluorophenoxy)propoxy]propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12F16O3/c13-1-2(14)4(16)6(5(17)3(1)15)30-9(20,11(24,25)26)12(27,28)31-8(19,7(18)29)10(21,22)23

>  <MOLECULAR_FORMULA>
C12F16O3

>  <AVERAGE_MASS>
496.103

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.959194468

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-(2-propoxypropoxy)-1H,1H-propan-1-ol)
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.6777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.7215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.9458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.0437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.0332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -3.3012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.7219   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -3.9899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -5.2579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -5.2579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -3.1810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -6.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -4.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -6.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -1.7818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175   -4.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -2.3721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649   -3.0498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -4.3179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8329   -3.7385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -1.6506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009   -4.4162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -2.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -5.0065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337   -0.2514   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-(2-propoxypropoxy)-1H,1H-propan-1-ol)

>  <INPUT>
DTXSID80371164

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80371164

>  <PREFERRED_NAME>
Perfluoro(2-(2-propoxypropoxy)-1H,1H-propan-1-ol)

>  <CASRN>
14548-74-4

>  <INCHIKEY>
URIUSGOUQUQAMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-ol

>  <SMILES>
OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H3F17O3/c10-2(1-27,5(14,15)16)28-9(25,26)4(13,7(20,21)22)29-8(23,24)3(11,12)6(17,18)19/h27H,1H2

>  <MOLECULAR_FORMULA>
C9H3F17O3

>  <AVERAGE_MASS>
482.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.981072728

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-[(1-propoxypropan-2-yl)oxy]propanoyl) fluoride
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.2086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -2.4171   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.1353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.0621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.4273   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -2.5514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.2086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -3.9675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -2.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -2.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    2.5636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    2.0021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.9920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.8678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    3.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    0.7935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    2.7956   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.0875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    3.4426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    0.8790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2047    1.3917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982    2.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    0.1831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5597    0.6958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9148   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410    2.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8639   -0.5127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-[(1-propoxypropan-2-yl)oxy]propanoyl) fluoride

>  <INPUT>
DTXSID90888859

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90888859

>  <PREFERRED_NAME>
Perfluoro(2-[(1-propoxypropan-2-yl)oxy]propanoyl) fluoride

>  <CASRN>
112820-37-8

>  <INCHIKEY>
ZFUIXYCDZABZDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{[1,1,1,2,3,3-hexafluoro-3-(heptafluoropropoxy)propan-2-yl]oxy}propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9F18O3/c10-1(28)2(11,5(15,16)17)29-4(14,7(21,22)23)9(26,27)30-8(24,25)3(12,13)6(18,19)20

>  <MOLECULAR_FORMULA>
C9F18O3

>  <AVERAGE_MASS>
498.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
497.956000794

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-bromoethoxy)ethene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -2.5785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -2.0701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.2832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475    0.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -1.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -1.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -3.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-bromoethoxy)ethene

>  <INPUT>
DTXSID30235040

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30235040

>  <PREFERRED_NAME>
Perfluoro(2-bromoethoxy)ethene

>  <CASRN>
85737-06-0

>  <INCHIKEY>
ZPYGRBTUNITHKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoroethene

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)Br

>  <INCHI_STRING>
InChI=1S/C4BrF7O/c5-3(9,10)4(11,12)13-2(8)1(6)7

>  <MOLECULAR_FORMULA>
C4BrF7O

>  <AVERAGE_MASS>
276.936

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.902075

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-methyl-3-oxahexanoyl) fluoride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.3804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.4550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.0124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.5296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    3.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    0.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    4.6385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.1214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    3.1214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.4228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -0.9327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.6539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -0.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -2.1638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -3.3949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -2.8851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -1.3555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-methyl-3-oxahexanoyl) fluoride

>  <INPUT>
DTXSID60862823

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60862823

>  <PREFERRED_NAME>
Perfluoro(2-methyl-3-oxahexanoyl) fluoride

>  <CASRN>
2062-98-8

>  <INCHIKEY>
BCLQALQSEBVVAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F12O2/c7-1(19)2(8,4(11,12)13)20-6(17,18)3(9,10)5(14,15)16

>  <MOLECULAR_FORMULA>
C6F12O2

>  <AVERAGE_MASS>
332.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.970667196

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-methylpent-2-ene)
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -2.1609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -1.6546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -1.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -3.6056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.0988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -3.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.8769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.0247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.5931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -0.5433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -3.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -5.0503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -3.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -2.0868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-methylpent-2-ene)

>  <INPUT>
DTXSID00166413

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00166413

>  <PREFERRED_NAME>
Perfluoro(2-methylpent-2-ene)

>  <CASRN>
1584-03-8

>  <INCHIKEY>
FAEGGADNHFKDQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,4,5,5,5-Nonafluoro-2-(trifluoromethyl)pent-2-ene

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

>  <INCHI_STRING>
InChI=1S/C6F12/c7-2(3(8,9)6(16,17)18)1(4(10,11)12)5(13,14)15

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
71

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(2-propoxypropyl vinyl ether)
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    1.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    2.7787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.8538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.2253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    1.9025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.1515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.3755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.9776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.0764   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    0.4506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -1.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    2.0527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984   -2.5033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -1.0639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -3.0290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -3.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -2.2154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -4.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -5.5073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -4.9816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -3.4546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(2-propoxypropyl vinyl ether)

>  <INPUT>
DTXSID30880150

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880150

>  <PREFERRED_NAME>
Perfluoro(2-propoxypropyl vinyl ether)

>  <CASRN>
1644-11-7

>  <INCHIKEY>
RJBJXVAPYONTFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propane

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

>  <INCHI_STRING>
InChI=1/C8F16O2/c9-1(10)2(11)25-8(23,24)4(14,6(18,19)20)26-7(21,22)3(12,13)5(15,16)17

>  <MOLECULAR_FORMULA>
C8F16O2

>  <AVERAGE_MASS>
432.06

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.964279848

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(3-(1-(ethenyloxy)propan-2-yloxy)propanenitrile)
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.4121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -2.0509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -2.0509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -3.4629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.2216   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -1.8603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -3.0819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -0.5043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -2.4991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -3.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -1.1431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319   -3.7207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   -0.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -4.9422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879   -2.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612   -4.9422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379    1.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5172   -1.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328    0.5267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3940    1.8828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8733   -0.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3888    1.3560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448    2.1853   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(3-(1-(ethenyloxy)propan-2-yloxy)propanenitrile)

>  <INPUT>
DTXSID80880943

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880943

>  <PREFERRED_NAME>
Perfluoro(3-(1-(ethenyloxy)propan-2-yloxy)propanenitrile)

>  <CASRN>
69804-19-9

>  <INCHIKEY>
LYIPDZSLYLDLCU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanenitrile

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C#N)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F13NO2/c9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22

>  <MOLECULAR_FORMULA>
C8F13NO2

>  <AVERAGE_MASS>
389.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.972144363

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(3-chloro-2-[2-(fluorosulfonyl)ethoxy]propanoyl) fluoride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.8077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.1501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -0.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.6040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    2.4117   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    3.0601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    1.7291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    4.2660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    3.3787   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    3.0829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    0.5347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460    1.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997    0.4095   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537    2.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534   -0.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -0.7963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074    1.7633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(3-chloro-2-[2-(fluorosulfonyl)ethoxy]propanoyl) fluoride

>  <INPUT>
DTXSID60880986

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880986

>  <PREFERRED_NAME>
Perfluoro(3-chloro-2-[2-(fluorosulfonyl)ethoxy]propanoyl) fluoride

>  <CASRN>
81126-57-0

>  <INCHIKEY>
MULWMWPAUVOGLW-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Chloro-2,3,3-trifluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1/C5ClF9O4S/c6-3(9,10)2(8,1(7)16)19-4(11,12)5(13,14)20(15,17)18

>  <MOLECULAR_FORMULA>
C5ClF9O4S

>  <AVERAGE_MASS>
362.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.9062108

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(3-ethyl-2,3-dimethylpentane)
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.8124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    2.1122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.5687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -2.7824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -1.6248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -2.9042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -3.8385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -2.3965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.4468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -4.2244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -3.0261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -4.5899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -4.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.1325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -4.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -1.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -3.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -4.0822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -5.4632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -5.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -3.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   -0.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708   -1.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(3-ethyl-2,3-dimethylpentane)

>  <INPUT>
DTXSID20880442

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880442

>  <PREFERRED_NAME>
Perfluoro(3-ethyl-2,3-dimethylpentane)

>  <CASRN>
50285-19-3

>  <INCHIKEY>
NNZABWQPYXLJGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1S/C9F20/c10-2(6(18,19)20,7(21,22)23)1(5(15,16)17,3(11,12)8(24,25)26)4(13,14)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F20

>  <AVERAGE_MASS>
488.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(3-isopropyl-4-methyl-2-pentene)
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -2.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.2215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -3.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -1.6363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -3.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -3.3834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.5625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -3.5803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.0246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.0212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.5871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -0.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794   -2.1285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386   -0.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -4.7983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -4.2816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -2.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    1.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    2.5837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    2.9528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.3869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(3-isopropyl-4-methyl-2-pentene)

>  <INPUT>
DTXSID70880250

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880250

>  <PREFERRED_NAME>
Perfluoro(3-isopropyl-4-methyl-2-pentene)

>  <CASRN>
30320-27-5

>  <INCHIKEY>
YUWXSBNSEVVXFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-ene

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

>  <INCHI_STRING>
InChI=1S/C9F18/c10-2(5(13,14)15)1(3(11,6(16,17)18)7(19,20)21)4(12,8(22,23)24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(4-isopropyltoluene)
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    3.1673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    3.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.8750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    4.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.1602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.7853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -1.2817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.2817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    3.2536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    4.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    6.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    5.2501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    7.6040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    7.4931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    5.6691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    5.8540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    3.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    6.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(4-isopropyltoluene)

>  <INPUT>
DTXSID30379877

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30379877

>  <PREFERRED_NAME>
Perfluoro(4-isopropyltoluene)

>  <CASRN>
20017-49-6

>  <INCHIKEY>
CKGPOWZUEZFLPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

>  <SMILES>
FC1=C(F)C(=C(F)C(F)=C1C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F14/c11-3-1(7(15,9(19,20)21)10(22,23)24)4(12)6(14)2(5(3)13)8(16,17)18

>  <MOLECULAR_FORMULA>
C10F14

>  <AVERAGE_MASS>
386.088

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(4-methoxybutanoic acid)
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.7258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.4391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    0.7634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.8646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.1752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    1.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -1.0637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    0.9886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.3777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202   -0.2503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    1.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    3.4038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    1.0762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(4-methoxybutanoic acid)

>  <INPUT>
DTXSID60500450

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60500450

>  <PREFERRED_NAME>
Perfluoro(4-methoxybutanoic acid)

>  <CASRN>
863090-89-5

>  <INCHIKEY>
CZTBTZZANBJSLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4-Hexafluoro-4-(trifluoromethoxy)butanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HF9O3

>  <AVERAGE_MASS>
280.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.978197359

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(4-methyl-3,6-dioxaoct-7-ene)sulfonyl fluoride
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.2035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.7902   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.6929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    1.3494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    2.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    3.4889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    2.0058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    4.0481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    4.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.7109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    5.6771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    4.1940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    7.2331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    6.6010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    5.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    5.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    2.7838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0386    4.2669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8288    3.0634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237    1.8600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3849    3.1364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1750    1.9329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1750    4.4858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(4-methyl-3,6-dioxaoct-7-ene)sulfonyl fluoride

>  <INPUT>
DTXSID3044596

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3044596

>  <PREFERRED_NAME>
Perfluoro(4-methyl-3,6-dioxaoct-7-ene)sulfonyl fluoride

>  <CASRN>
16090-14-5

>  <INCHIKEY>
KTCQQCLZUOZFEI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7F14O4S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23

>  <MOLECULAR_FORMULA>
C7F14O4S

>  <AVERAGE_MASS>
446.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
54

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.929373936

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(4a-(cyclohexylmethyl)decahydronaphthalene)
Actelion Java MolfileCreator 1.0

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    1.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.7377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    2.8483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    3.3184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.0277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    1.4103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    4.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    4.9500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    2.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    1.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    2.6271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    6.3880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793    7.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793    5.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    8.6003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    7.4112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    9.4023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    9.4852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305    9.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7752   10.2872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   11.4763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    8.9875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    8.8768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   11.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411   11.6422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   12.8866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   12.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    7.4942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    7.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    9.9553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   12.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   11.9187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   13.2738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   13.7992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    9.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    9.9553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   11.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   13.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   13.5503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   11.3380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   12.7207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 11 14  1  0  0  0  0
 30 33  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(4a-(cyclohexylmethyl)decahydronaphthalene)

>  <INPUT>
DTXSID60881337

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60881337

>  <PREFERRED_NAME>
Perfluoro(4a-(cyclohexylmethyl)decahydronaphthalene)

>  <CASRN>
125061-94-1

>  <INCHIKEY>
AKBMBNDRIIVPGZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-[Difluoro(undecafluorocyclohexyl)methyl]-1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluorodecahydronaphthalene

>  <SMILES>
FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C17F30/c18-1-2(19,5(22,23)4(21)10(32,33)15(42,43)17(46,47)16(44,45)11(4,34)35)7(26,27)12(36,37)8(28,29)3(1,20)9(30,31)14(40,41)13(38,39)6(1,24)25

>  <MOLECULAR_FORMULA>
C17F30

>  <AVERAGE_MASS>
774.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
773.95209489

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(5,6,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane)
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.1769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.5956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    2.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    2.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    3.7725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    1.1750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    3.2035   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    4.7867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    4.8609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    6.3699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586    4.8609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    7.9531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    7.3099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    6.4441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    6.4441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    3.4261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    4.9351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    3.7106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    2.4861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352    4.5146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    2.9932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597    5.3062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    5.8875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3526    3.2901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    3.2282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    2.2882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    1.7687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    0.5442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    1.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633   -0.1732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349   -0.6803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878   -0.8905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -1.5956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807    1.1998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.3977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.1237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -1.9048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.5937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -3.1293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -2.4737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554   -2.6098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -1.8182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -2.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.0161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -2.7335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -3.2406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -0.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(5,6,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane)

>  <INPUT>
DTXSID80896620

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896620

>  <PREFERRED_NAME>
Perfluoro(5,6,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane)

>  <CASRN>
127003-77-4

>  <INCHIKEY>
HTQCZDLRLOQUGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,14,14,15,15,16,16,16-Docosafluoro-5,8,11,12-tetrakis(trifluoromethyl)-4,7,10,13-tetraoxahexadecane

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

>  <INCHI_STRING>
InChI=1/C16F34O4/c17-1(18,7(25,26)27)13(43,44)51-3(21,9(31,32)33)4(22,10(34,35)36)52-15(47,48)6(24,12(40,41)42)54-16(49,50)5(23,11(37,38)39)53-14(45,46)2(19,20)8(28,29)30

>  <MOLECULAR_FORMULA>
C16F34O4

>  <AVERAGE_MASS>
902.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
901.925366022

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(N-iso-propylmorpholine)
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.2768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -0.0591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.1231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.5890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -2.2462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.9319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.6787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -3.8658   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.7566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -2.1753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -3.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -5.2963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -3.7949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -4.6815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -4.5397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -6.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -6.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -7.2706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -5.6982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -7.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -6.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -5.2490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -7.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(N-iso-propylmorpholine)

>  <INPUT>
DTXSID60880168

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880168

>  <PREFERRED_NAME>
Perfluoro(N-iso-propylmorpholine)

>  <CASRN>
1600-71-1

>  <INCHIKEY>
BOEAEHGVPJBTSP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,5,5,6,6-Octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)morpholine

>  <SMILES>
FC(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7F15NO/c8-1(2(9,10)11,3(12,13)14)23-4(15,16)6(19,20)24-7(21,22)5(23,17)18

>  <MOLECULAR_FORMULA>
C7F15NO

>  <AVERAGE_MASS>
399.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
398.974036069

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(N-methylmorpholine)
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.3700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    2.1701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    2.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    3.7219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.5096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    3.7219   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    3.5280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    5.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    4.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    5.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    5.8921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    5.3101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    5.8678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.3219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(N-methylmorpholine)

>  <INPUT>
DTXSID7059933

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7059933

>  <PREFERRED_NAME>
Perfluoro(N-methylmorpholine)

>  <CASRN>
382-28-5

>  <INCHIKEY>
PQMAKJUXOOVROI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,5,5,6,6-Octafluoro-4-(trifluoromethyl)morpholine

>  <SMILES>
FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5F11NO/c6-1(7)3(10,11)18-4(12,13)2(8,9)17(1)5(14,15)16

>  <MOLECULAR_FORMULA>
C5F11NO

>  <AVERAGE_MASS>
299.043

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.980423417

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(oxacyclopentane)
Actelion Java MolfileCreator 1.0

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    2.1609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    0.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    3.0682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.5969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    0.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    2.2325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    4.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    4.4053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    2.0057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    3.3547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(oxacyclopentane)

>  <INPUT>
DTXSID7074329

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7074329

>  <PREFERRED_NAME>
Perfluoro(oxacyclopentane)

>  <CASRN>
773-14-8

>  <INCHIKEY>
UEOZRAZSBQVQKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluorooxolane

>  <SMILES>
FC1(F)OC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C4F8O/c5-1(6)2(7,8)4(11,12)13-3(1,9)10

>  <MOLECULAR_FORMULA>
C4F8O

>  <AVERAGE_MASS>
216.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
215.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro(pentadecaoxypropylene)oxyethylene
Actelion Java MolfileCreator 1.0

157156  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    0.8006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    2.1855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.4544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    0.3462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    2.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    3.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    1.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    3.2025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    4.5873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    1.9475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    4.0031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    5.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    2.7481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    4.8037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    6.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118    3.5487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    5.6043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    6.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560    4.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402    6.4050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    7.7898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    5.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2952    7.2056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4946    8.5904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660    5.9505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502    8.0062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7496    9.3910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210    6.7512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8053    8.8068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047   10.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869    7.5518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0603    9.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2597   10.9923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7419    8.3524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3153   10.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5147   11.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9969    9.1530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5703   11.2087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7697   12.5935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2411    9.9536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8254   12.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   13.3941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962   10.7543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0804   12.8099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   14.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7512   11.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3354   13.6105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5348   14.9954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0062   12.3555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5904   14.4111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7898   15.7960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2721   13.1561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8455   15.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0448   16.5966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5271   13.9567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1005   16.0124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   17.3972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7713   14.7574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3555   16.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5549   18.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0263   15.5580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6105   17.6136   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8099   18.9985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2813   16.3586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8656   18.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649   19.7991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.5364   17.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1206   19.2149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3200   20.5997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7914   17.9598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3756   20.0155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0572   18.7605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5750   21.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6306   20.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3122   19.5611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8300   22.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.8857   21.6167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5565   20.3617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0850   23.0016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1407   22.4173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8115   21.1623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3401   23.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.3957   23.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0665   21.9629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5951   24.6028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6507   24.0186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3215   22.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.8501   25.4034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.9058   24.8192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5874   23.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.1051   26.2040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.1608   25.6198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8424   24.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.3602   27.0047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.4158   26.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0866   25.1654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.6152   27.8053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.6708   27.2211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3416   25.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.8702   28.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.9259   28.0217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5966   26.7666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.1252   29.4065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.1809   28.8223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8517   27.5673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.3803   30.2071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.4359   29.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1067   28.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.6353   31.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.6909   30.4235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3725   29.1685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.8903   31.8084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.9460   31.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6276   29.9691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.1453   32.6090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.2010   32.0248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8718   30.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   49.4004   33.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.4560   32.8254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1268   31.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.6554   34.2102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.7110   33.6260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3818   32.3710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.9104   35.0109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.9661   34.4266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6368   33.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.1654   35.8115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.2211   35.2272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9027   33.9722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.4205   36.6121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   56.4761   36.0279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577   34.7728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.6755   37.4127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   57.7311   36.8285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4019   35.5735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   56.9305   38.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   58.9862   37.6291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6569   36.3741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   58.1855   39.0140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   60.2412   38.4297   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.4962   37.7481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.7512   38.5487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.0063   37.8779   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   65.2613   38.6786   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   66.5163   37.9970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.7713   38.7976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.0264   38.1268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.2814   38.9274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.5364   38.2458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.7914   39.0464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.0465   38.3756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   75.3015   39.1762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   76.5565   38.4946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   77.8115   39.2953   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 89 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
 92 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  1  0  0  0  0
 95 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98100  1  0  0  0  0
 98101  1  0  0  0  0
101102  1  0  0  0  0
101103  1  0  0  0  0
101104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
104107  1  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
107110  1  0  0  0  0
110111  1  0  0  0  0
110112  1  0  0  0  0
110113  1  0  0  0  0
113114  1  0  0  0  0
113115  1  0  0  0  0
113116  1  0  0  0  0
116117  1  0  0  0  0
116118  1  0  0  0  0
116119  1  0  0  0  0
119120  1  0  0  0  0
119121  1  0  0  0  0
119122  1  0  0  0  0
122123  1  0  0  0  0
122124  1  0  0  0  0
122125  1  0  0  0  0
125126  1  0  0  0  0
125127  1  0  0  0  0
125128  1  0  0  0  0
128129  1  0  0  0  0
128130  1  0  0  0  0
128131  1  0  0  0  0
131132  1  0  0  0  0
131133  1  0  0  0  0
131134  1  0  0  0  0
134135  1  0  0  0  0
134136  1  0  0  0  0
134137  1  0  0  0  0
137138  1  0  0  0  0
137139  1  0  0  0  0
137140  1  0  0  0  0
140141  1  0  0  0  0
140142  1  0  0  0  0
140143  1  0  0  0  0
143144  1  0  0  0  0
144145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro(pentadecaoxypropylene)oxyethylene

>  <INPUT>
DTXSID20153820

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20153820

>  <PREFERRED_NAME>
Perfluoro(pentadecaoxypropylene)oxyethylene

>  <CASRN>
122998-72-5

>  <INCHIKEY>
RIRVFUKJSNBDFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Pentanonacontafluoroheptatetracontyl)pentadecaoxidane

>  <SMILES>
OOOOOOOOOOOOOOOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C47HF95O15/c48-1(49,2(50,51)4(54,55)6(58,59)8(62,63)10(66,67)12(70,71)14(74,75)16(78,79)18(82,83)20(86,87)22(90,91)24(94,95)26(98,99)28(102,103)30(106,107)32(110,111)34(114,115)36(118,119)38(122,123)40(126,127)42(130,131)44(134,135)46(138,139)140)3(52,53)5(56,57)7(60,61)9(64,65)11(68,69)13(72,73)15(76,77)17(80,81)19(84,85)21(88,89)23(92,93)25(96,97)27(100,101)29(104,105)31(108,109)33(112,113)35(116,117)37(120,121)39(124,125)41(128,129)43(132,133)45(136,137)47(141,142)144-146-148-150-152-154-156-157-155-153-151-149-147-145-143/h143H

>  <MOLECULAR_FORMULA>
C47HF95O15

>  <AVERAGE_MASS>
2610.358

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
2609.779844817

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic) acid
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.2384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    2.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.2539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    0.3591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.7183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.5078   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.4118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -1.9319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    0.9660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    2.9722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -2.1177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.5976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085   -3.3561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -3.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -4.7803   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -4.0620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -5.2385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -2.8236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -5.3005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -4.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -3.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -6.5884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -5.7215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -4.2354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -7.0590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -6.1921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -8.4832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -7.5420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -4.7060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -6.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -8.4089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -8.4089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -9.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -9.8579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -9.8579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050  -11.3811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440  -11.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902  -11.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793  -12.8301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic) acid

>  <INPUT>
DTXSID70276659

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70276659

>  <PREFERRED_NAME>
Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic) acid

>  <CASRN>
65294-16-8

>  <INCHIKEY>
HPNULWLLEOKCID-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12HF23O5/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H,36,37)

>  <MOLECULAR_FORMULA>
C12HF23O5

>  <AVERAGE_MASS>
662.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.945670881

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,2-bis(perfluorocyclohexyl)ethane
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    0.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.1817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    2.1817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    2.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.9928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    3.7506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.9928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    2.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.7506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    5.0866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    3.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    4.5473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    3.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    4.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    5.9323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    5.9323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    5.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    6.7290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    7.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    6.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    8.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    8.7024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    8.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   10.2713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    8.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   10.2958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   11.5460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   11.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    6.9006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    6.6800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    8.9721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   12.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   12.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   10.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    9.0946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    7.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   11.9260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   10.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 11 14  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,2-bis(perfluorocyclohexyl)ethane

>  <INPUT>
DTXSID70880119

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880119

>  <PREFERRED_NAME>
Perfluoro-1,2-bis(perfluorocyclohexyl)ethane

>  <CASRN>
306-99-0

>  <INCHIKEY>
IRMGTABUJBVLKA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1'-(1,1,2,2-Tetrafluoroethane-1,2-diyl)bis(undecafluorocyclohexane)

>  <SMILES>
FC(F)(C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C14F26/c15-1(5(21,22)9(29,30)13(37,38)10(31,32)6(1,23)24)3(17,18)4(19,20)2(16)7(25,26)11(33,34)14(39,40)12(35,36)8(2,27)28

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,2-dimethylcyclobutane
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.9892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.6570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    0.1484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    2.8688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.2226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.8054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    3.3140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -2.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -1.2118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -2.1640   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    4.3403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    3.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    4.8968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,2-dimethylcyclobutane

>  <INPUT>
DTXSID20880189

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880189

>  <PREFERRED_NAME>
Perfluoro-1,2-dimethylcyclobutane

>  <CASRN>
2994-71-0

>  <INCHIKEY>
RBTROQHBNLSUTL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluoromethyl)cyclobutane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F12/c7-1(5(13,14)15)2(8,6(16,17)18)4(11,12)3(1,9)10

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,2-dimethylcyclohexane
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.7984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.7718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.7452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -2.4750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -1.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -3.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    0.4790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -4.5641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -3.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -3.3133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -0.9182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424   -1.9161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -4.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -4.5908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730   -2.6879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867   -0.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -3.0472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -5.9214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -5.7484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -4.5641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,2-dimethylcyclohexane

>  <INPUT>
DTXSID20870500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20870500

>  <PREFERRED_NAME>
Perfluoro-1,2-dimethylcyclohexane

>  <CASRN>
306-98-9

>  <INCHIKEY>
GHBZJUJZNRLHBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,6-Decafluoro-5,6-bis(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F16/c9-1(7(19,20)21)2(10,8(22,23)24)4(13,14)6(17,18)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,3,5-trimethylcyclohexane
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.2436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.4271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -2.7008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -1.1431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.9673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -2.6254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -3.4169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -3.9445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -1.0678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.2512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -2.6003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    2.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.3616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    1.3190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -4.6605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -4.6605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -5.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -3.8691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -5.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -2.5250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -3.8440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -5.0876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -3.7686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -5.2007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,3,5-trimethylcyclohexane

>  <INPUT>
DTXSID80380039

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80380039

>  <PREFERRED_NAME>
Perfluoro-1,3,5-trimethylcyclohexane

>  <CASRN>
374-76-5

>  <INCHIKEY>
MGOFOLPXKULBGG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,5,5,6-Nonafluoro-2,4,6-tris(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C9F18/c10-1(7(19,20)21)4(13,14)2(11,8(22,23)24)6(17,18)3(12,5(1,15)16)9(25,26)27

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,3-dimethylcyclohexane
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -0.8963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.7926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -2.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.0914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.5726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.5853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.0665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    1.9171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.6722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.9918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -1.9918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -3.3363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -1.5686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    0.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410    1.2822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    2.8010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -4.0210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -4.5812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.5271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,3-dimethylcyclohexane

>  <INPUT>
DTXSID0036926

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0036926

>  <PREFERRED_NAME>
Perfluoro-1,3-dimethylcyclohexane

>  <CASRN>
335-27-3

>  <INCHIKEY>
LOQGSOTUHASIHI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-bis(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
60

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1,4-diiodobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    3.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    3.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    3.9951   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.9436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    4.5782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1,4-diiodobutane

>  <INPUT>
DTXSID30190948

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30190948

>  <PREFERRED_NAME>
Perfluoro-1,4-diiodobutane

>  <CASRN>
375-50-8

>  <INCHIKEY>
JILAKKYYZPDQBE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4-Octafluoro-1,4-diiodobutane

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

>  <INCHI_STRING>
InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14

>  <MOLECULAR_FORMULA>
C4F8I2

>  <AVERAGE_MASS>
453.84

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
64

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
453.79617

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-(perfluoroethyl)cyclohexanesulfonic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.1577   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    1.4249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.6011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.9128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -1.9593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -0.7792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.9370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -0.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.5159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -3.0279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.6679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.1781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -1.8479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    2.5381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    1.6030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    3.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -3.5845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -4.2747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -2.8944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -2.4045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    3.9630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    3.0279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    4.7868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000   -3.4510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -4.1411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-(perfluoroethyl)cyclohexanesulfonic acid

>  <INPUT>
DTXSID10892473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10892473

>  <PREFERRED_NAME>
Perfluoro-1-(perfluoroethyl)cyclohexanesulfonic acid

>  <CASRN>
1135682-88-0

>  <INCHIKEY>
AGFWEBMALSMQMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(pentafluoroethyl)cyclohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O3S/c9-2(10)1(27(24,25)26,4(13,14)8(21,22)23)3(11,12)6(17,18)7(19,20)5(2,15)16/h(H,24,25,26)

>  <MOLECULAR_FORMULA>
C8HF15O3S

>  <AVERAGE_MASS>
462.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.940687511

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-(tetrafluoroiodo)-1-octyne
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.3164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.5648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.9190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.8072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    1.6145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.4217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    3.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    3.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    1.1798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.9870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.4595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.0621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    0.7451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.7824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -1.3040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -2.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.4968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -2.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -3.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -1.7386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -3.7878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -2.9805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -4.5081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -5.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-(tetrafluoroiodo)-1-octyne

>  <INPUT>
DTXSID70896957

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896957

>  <PREFERRED_NAME>
Perfluoro-1-(tetrafluoroiodo)-1-octyne

>  <CASRN>
1424379-21-4

>  <INCHIKEY>
YQFCZNFNVSOIRK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetrafluoro(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yn-1-yl)-lambda~5~-iodane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C[I](F)(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F17I/c9-3(10,1-2-26(22,23,24)25)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21

>  <MOLECULAR_FORMULA>
C8F17I

>  <AVERAGE_MASS>
545.965

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.87732

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-butanesulfonyl chloride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.6610   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.7036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -3.2197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -2.6440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -1.2793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -3.8807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -3.3156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -3.9766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120   -1.9510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -4.5523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-butanesulfonyl chloride

>  <INPUT>
DTXSID80315129

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80315129

>  <PREFERRED_NAME>
Perfluoro-1-butanesulfonyl chloride

>  <CASRN>
2991-84-6

>  <INCHIKEY>
IRFCLLARAUQTNK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4ClF9O2S/c5-17(15,16)4(13,14)2(8,9)1(6,7)3(10,11)12

>  <MOLECULAR_FORMULA>
C4ClF9O2S

>  <AVERAGE_MASS>
318.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.9163816

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-decene
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    2.4155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.1121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -1.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.9338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    2.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.2988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.7432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    3.1252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.5105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    2.5649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    3.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855    1.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    3.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    4.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057    2.1416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    4.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    5.5781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    2.9634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613    5.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5710    3.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395    6.3874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    5.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037    4.5945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    7.2092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266    6.6364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5593    7.4582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0488    5.4038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    8.0185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-decene

>  <INPUT>
DTXSID60188833

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60188833

>  <PREFERRED_NAME>
Perfluoro-1-decene

>  <CASRN>
35328-43-9

>  <INCHIKEY>
IMVVEWPCRIJQCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Icosafluorodec-1-ene

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

>  <INCHI_STRING>
InChI=1S/C10F20/c11-1(2(12)13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30

>  <MOLECULAR_FORMULA>
C10F20

>  <AVERAGE_MASS>
500.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-ethyl-3-propoxycyclohexane
Actelion Java MolfileCreator 1.0

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.3477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.6556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    2.9018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -0.5464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.4448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    2.9747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.9096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    3.6910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    1.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.2428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    2.9990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    4.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.1480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -0.4492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    3.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    4.3467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    5.9372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.2208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    6.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -1.6512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449   -1.1413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    8.0620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    7.1999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    6.1557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2407   -2.3433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7341    0.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2926   -1.8334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404   -2.5254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006   -3.0354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-ethyl-3-propoxycyclohexane

>  <INPUT>
DTXSID10379815

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379815

>  <PREFERRED_NAME>
Perfluoro-1-ethyl-3-propoxycyclohexane

>  <CASRN>
400626-82-6

>  <INCHIKEY>
KJWVJLNGXBWWIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,5,5,6-Decafluoro-4-(heptafluoropropoxy)-6-(pentafluoroethyl)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C11F22O/c12-1(4(17,18)9(26,27)28)2(13,14)5(19,20)6(21,22)8(25,3(1,15)16)34-11(32,33)7(23,24)10(29,30)31

>  <MOLECULAR_FORMULA>
C11F22O

>  <AVERAGE_MASS>
566.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
565.959784206

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-iodohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    4.6319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    6.1758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    6.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    6.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    7.7198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    7.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    7.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    9.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   10.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    9.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    9.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-iodohexane

>  <INPUT>
DTXSID7047566

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7047566

>  <PREFERRED_NAME>
Perfluoro-1-iodohexane

>  <CASRN>
355-43-1

>  <INCHIKEY>
BULLJMKUVKYZDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane

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

>  <INCHI_STRING>
InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20

>  <MOLECULAR_FORMULA>
C6F13I

>  <AVERAGE_MASS>
445.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
99

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.88371

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-1-octanesulfonyl chloride
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.6609   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8975   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.7036   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -2.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -1.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -3.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -3.8910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -3.3153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -4.5519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -3.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759   -2.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -5.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -4.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404   -3.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906   -5.8844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9160   -5.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7049   -3.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444   -6.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805   -5.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   -6.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0694   -4.6159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6089   -7.2169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-1-octanesulfonyl chloride

>  <INPUT>
DTXSID90315130

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90315130

>  <PREFERRED_NAME>
Perfluoro-1-octanesulfonyl chloride

>  <CASRN>
423-60-9

>  <INCHIKEY>
FJHZKRYJOILIGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctane-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C8ClF17O2S/c9-29(27,28)8(25,26)6(20,21)4(16,17)2(12,13)1(10,11)3(14,15)5(18,19)7(22,23)24

>  <MOLECULAR_FORMULA>
C8ClF17O2S

>  <AVERAGE_MASS>
518.57

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
517.9036069

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-11-(trifluoromethyl)dodecanoic acid
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    1.6581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    0.7919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    3.1678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    3.2420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    4.7517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    3.2420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    6.3355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    5.6921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    4.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.8066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    4.9001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    3.3905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.9744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    1.9551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    3.4647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    5.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    2.0294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    3.5390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    5.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    2.1036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    3.6132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    5.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    2.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993    3.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    5.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    2.2521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347    3.7617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604    5.3456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604    2.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701    3.8360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.4199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    2.4006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055    3.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108    2.6852   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108    5.2837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-11-(trifluoromethyl)dodecanoic acid

>  <INPUT>
DTXSID2066064

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2066064

>  <PREFERRED_NAME>
Perfluoro-11-(trifluoromethyl)dodecanoic acid

>  <CASRN>
16486-96-7

>  <INCHIKEY>
CQXLVCXAWBBSDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Docosafluoro-11-(trifluoromethyl)dodecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13HF25O2/c14-2(15,1(39)40)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)

>  <MOLECULAR_FORMULA>
C13HF25O2

>  <AVERAGE_MASS>
664.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.957733347

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-11-methyldodecanoyl fluoride
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.3694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.1107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.4319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -2.5052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -1.0366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    0.5060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -2.4312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.9626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    0.5800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -2.3571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726   -0.8885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466    0.6541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -2.2831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5152   -0.8145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892    0.7281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -2.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0578   -0.7405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1319    0.8022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1319   -2.1350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6004   -0.6664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.8762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745   -2.0609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1430   -0.5924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2171    0.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2171   -1.9869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6856   -0.5183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7597    1.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7597   -1.9128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2282   -0.4443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7709   -0.3702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3023   -1.8388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3023    1.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3763   -3.2333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8819   -2.3448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2040   -2.6039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3763    2.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1176    2.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8449    1.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-11-methyldodecanoyl fluoride

>  <INPUT>
DTXSID4065949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4065949

>  <PREFERRED_NAME>
Perfluoro-11-methyldodecanoyl fluoride

>  <CASRN>
15811-52-6

>  <INCHIKEY>
KRIKPLSQWRBSRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Docosafluoro-11-(trifluoromethyl)dodecanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C13F26O/c14-1(40)2(15,16)4(18,19)6(22,23)8(26,27)10(30,31)11(32,33)9(28,29)7(24,25)5(20,21)3(17,12(34,35)36)13(37,38)39

>  <MOLECULAR_FORMULA>
C13F26O

>  <AVERAGE_MASS>
666.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
665.953396858

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-13-(methyl)tetradecanoyl fluoride
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.2015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.4029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -2.5364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.0558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.4636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369   -0.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097    0.5704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -2.3908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -0.9102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0631    0.6432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0631   -2.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   -0.8374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165    0.7160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165   -2.2452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0971   -0.7646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1699    0.7888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1699   -2.1723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6505   -0.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7233    0.8617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7233   -2.0995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2039   -0.6189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2768    0.9345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2768   -2.0267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7573   -0.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8302    1.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8302   -1.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3107   -0.4733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3836    1.0801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3836   -1.8811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8641   -0.4005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9370    1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9370   -1.8083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4176   -0.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9710   -0.2549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4904   -1.7354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4904    1.2257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5632   -3.1432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0438   -1.6626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3739   -2.5121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5632    2.7791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3739    2.1481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0438    1.2985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-13-(methyl)tetradecanoyl fluoride

>  <INPUT>
DTXSID4071005

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4071005

>  <PREFERRED_NAME>
Perfluoro-13-(methyl)tetradecanoyl fluoride

>  <CASRN>
68025-62-7

>  <INCHIKEY>
ULTHBMBLJPAOJW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexacosafluoro-13-(trifluoromethyl)tetradecanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C15F30O/c16-1(46)2(17,18)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)13(38,39)11(34,35)9(30,31)7(26,27)5(22,23)3(19,14(40,41)42)15(43,44)45

>  <MOLECULAR_FORMULA>
C15F30O

>  <AVERAGE_MASS>
766.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
765.94700951

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-15-crown-5-ether
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    1.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.3900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.2188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    2.3888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.2791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.2188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.7416   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    0.5363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    2.5350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    5.2894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    2.6934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731    1.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.8878   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    4.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    5.9231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    6.7763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    5.4356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    8.1900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    7.2516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    7.9341   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    4.7531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    6.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    6.9225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    8.6410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    8.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    7.3978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    8.0803   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    9.4941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   10.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    8.7141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    9.7866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   10.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-15-crown-5-ether

>  <INPUT>
DTXSID10379779

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379779

>  <PREFERRED_NAME>
Perfluoro-15-crown-5-ether

>  <CASRN>
97571-69-2

>  <INCHIKEY>
CAKZCCWLOCDNJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,5,5,6,6,8,8,9,9,11,11,12,12,14,14,15,15-Icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

>  <SMILES>
FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F

>  <INCHI_STRING>
InChI=1S/C10F20O5/c11-1(12)2(13,14)32-5(19,20)6(21,22)34-9(27,28)10(29,30)35-8(25,26)7(23,24)33-4(17,18)3(15,16)31-1

>  <MOLECULAR_FORMULA>
C10F20O5

>  <AVERAGE_MASS>
580.073

>  <NUMBER_OF_PUBMED_ARTICLES>
13

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
579.94263636

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2(1-propoxy)perfluoropropanamide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.6947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.8654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.9014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -2.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -2.0964   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.0488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -3.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    1.5114   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    0.0244   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -4.9241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -3.4371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -3.4371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -4.8509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -1.8770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520   -3.3640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121   -3.2908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -4.7778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -1.8039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2(1-propoxy)perfluoropropanamide

>  <INPUT>
DTXSID40381668

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40381668

>  <PREFERRED_NAME>
Perfluoro-2(1-propoxy)perfluoropropanamide

>  <CASRN>
13140-35-7

>  <INCHIKEY>
VQHXSBVNMOZRLC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanamide

>  <SMILES>
NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H2F11NO2/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H2,18,19)

>  <MOLECULAR_FORMULA>
C6H2F11NO2

>  <AVERAGE_MASS>
329.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
328.990988101

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2,3,3-tetramethylbutanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.5911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.5785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.8301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -0.9558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -0.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.6540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.4148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.7295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    1.2074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    2.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    1.9494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    1.9872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -3.8737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -2.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.3393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -5.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -4.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -4.7667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -2.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -3.2826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -1.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -2.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -3.3580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -1.3332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2,3,3-tetramethylbutanoic acid

>  <INPUT>
DTXSID10896572

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896572

>  <PREFERRED_NAME>
Perfluoro-2,2,3,3-tetramethylbutanoic acid

>  <CASRN>
1882109-62-7

>  <INCHIKEY>
YAMSANNBBMRZIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,4,4-Trifluoro-2,2,3,3-tetrakis(trifluoromethyl)butanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-4(10,11)2(1(24)25,5(12,13)14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2,3-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    0.0781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.7436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.1561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    1.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.8588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    0.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    0.3123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -2.7845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    2.8886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    1.9778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    3.5652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    2.1079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    4.1638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    2.0559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    3.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    0.9629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    5.2307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    4.7363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    4.6973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2,3-trimethylpentanoic acid

>  <INPUT>
DTXSID30896579

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896579

>  <PREFERRED_NAME>
Perfluoro-2,2,3-trimethylpentanoic acid

>  <CASRN>
1882109-69-4

>  <INCHIKEY>
UROAJJYOWOISMM-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,4,4,5,5,5-Hexafluoro-2,2,3-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-3(7(18,19)20,4(10,11)8(21,22)23)2(1(24)25,5(12,13)14)6(15,16)17/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2,4-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -1.3319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.2592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.6951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    3.2450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    2.6154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.8960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    1.7678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    0.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7492    0.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -1.1139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.8404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    1.7072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362   -0.8355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -2.5185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219   -1.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    3.3903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581    2.7607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219    1.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2,4-trimethylpentanoic acid

>  <INPUT>
DTXSID40896580

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896580

>  <PREFERRED_NAME>
Perfluoro-2,2,4-trimethylpentanoic acid

>  <CASRN>
1882109-70-7

>  <INCHIKEY>
UYKWRMHTULSOPZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,5,5,5-Hexafluoro-2,2,4-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-3(7(18,19)20,8(21,22)23)4(10,11)2(1(24)25,5(12,13)14)6(15,16)17/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2,5,5-tetramethylhexane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    0.0793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    1.2163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    0.1587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.3750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.8510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.2380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -2.8029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -2.4724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -2.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    3.4375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.7368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.1202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    1.6791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -1.0312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    0.3173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    1.7452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -0.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    0.3966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921    0.4760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -1.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    2.0889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464    0.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -0.6082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    1.7187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -2.5649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408   -1.9303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -2.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    3.6755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    2.9880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    3.3317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2,5,5-tetramethylhexane

>  <INPUT>
DTXSID00893292

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00893292

>  <PREFERRED_NAME>
Perfluoro-2,2,5,5-tetramethylhexane

>  <CASRN>
71076-47-6

>  <INCHIKEY>
NXGSATACKGXTHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,4,4,6,6,6-Decafluoro-2,2,5,5-tetrakis(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C10F22/c11-3(12,1(5(15,16)17,6(18,19)20)7(21,22)23)4(13,14)2(8(24,25)26,9(27,28)29)10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22

>  <AVERAGE_MASS>
538.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2,9,9-tetramethyldeca-3,7-diene
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    0.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.5352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.9185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.4796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.9235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    4.0198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -0.0914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.8222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -3.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    3.9056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    4.4081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    5.5044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -1.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    1.3932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    0.2969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -2.0099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.6395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -1.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -3.4716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -2.5124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -4.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    6.5550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    6.1210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    5.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    7.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    8.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    7.4686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   10.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    9.6612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    7.0118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    8.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    8.9532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    6.2124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2760    7.3544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   11.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   10.1637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   11.9680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2,9,9-tetramethyldeca-3,7-diene

>  <INPUT>
DTXSID10893304

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893304

>  <PREFERRED_NAME>
Perfluoro-2,2,9,9-tetramethyldeca-3,7-diene

>  <CASRN>
96288-56-1

>  <INCHIKEY>
AVAVXFBRAQABKB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,4,5,5,6,6,7,8,10,10,10-Tetradecafluoro-2,2,9,9-tetrakis(trifluoromethyl)deca-3,7-diene

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

>  <INCHI_STRING>
InChI=1S/C14F26/c15-1(5(9(23,24)25,10(26,27)28)11(29,30)31)3(17)7(19,20)8(21,22)4(18)2(16)6(12(32,33)34,13(35,36)37)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2-diethylbutanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.3747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    2.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    2.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.5340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.0791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.6135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -1.1930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    1.4202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397    0.2272   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -2.0451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -2.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    2.8631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375    1.2725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    2.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -3.6698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.5792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -3.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    4.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    3.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    2.1360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2-diethylbutanoic acid

>  <INPUT>
DTXSID20896568

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896568

>  <PREFERRED_NAME>
Perfluoro-2,2-diethylbutanoic acid

>  <CASRN>
1882109-58-1

>  <INCHIKEY>
KMHDVPWWYHOSMO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,4-Pentafluoro-2,2-bis(pentafluoroethyl)butanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-3(10,6(15,16)17)2(1(24)25,4(11,12)7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,2-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.1037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    3.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    3.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    4.6555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    4.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    4.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    6.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    6.2801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    5.4315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    7.7592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    7.8320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    7.8320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    9.3111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    6.6317   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    9.1777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    7.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    6.4256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   10.8629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   10.2325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    9.3838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,2-dimethylhexanoic acid

>  <INPUT>
DTXSID00896602

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896602

>  <PREFERRED_NAME>
Perfluoro-2,2-dimethylhexanoic acid

>  <CASRN>
1812247-17-8

>  <INCHIKEY>
RSKSDKSQFDVCFE-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,6,6,6-Nonafluoro-2,2-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-3(10,4(11,12)5(13,14)8(21,22)23)2(1(24)25,6(15,16)17)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3,3-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.3326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    1.6234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.1454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -0.9692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.6961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.2181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    0.2908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.7688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248   -1.1873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    0.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    1.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    1.8415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    3.3195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    2.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1146   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -1.1146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -2.5926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0509    0.2302   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0509   -2.3139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.9979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.5199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3482   -2.5199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3,3-trimethylpentanoic acid

>  <INPUT>
DTXSID00896581

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896581

>  <PREFERRED_NAME>
Perfluoro-2,3,3-trimethylpentanoic acid

>  <CASRN>
1882109-71-8

>  <INCHIKEY>
LMMJTWPCVVCSMX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,5,5-Hexafluoro-2,3,3-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,5(12,13)14)3(6(15,16)17,7(18,19)20)4(10,11)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3,4-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.6858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.3839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.1510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -1.3084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.7613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    2.5790   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    2.9565   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.3019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.8368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.2329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    3.3716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    1.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    2.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -2.0381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.6923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -1.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -4.1516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -2.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -2.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -1.0819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -2.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    0.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3,4-trimethylpentanoic acid

>  <INPUT>
DTXSID60896582

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896582

>  <PREFERRED_NAME>
Perfluoro-2,3,4-trimethylpentanoic acid

>  <CASRN>
1882109-72-9

>  <INCHIKEY>
CSDNZCNEOLXCQF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,5,5-Hexafluoro-2,3,4-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,5(12,13)14)3(10,6(15,16)17)4(11,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3-bis(2,5-dimethyl-1,4-dioxan-3-oxy)butane
Actelion Java MolfileCreator 1.0

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.8443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.3494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    2.3875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.3203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.9306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    1.1646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.8634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.8735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    3.4356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    3.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    5.4737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.3684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -1.3975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    4.9496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    4.4256   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    6.3181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    7.0168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    6.3472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    7.8612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    9.4625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    8.7055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    8.7346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    8.2106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   10.2487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    9.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    8.3270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    5.0661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.2778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    4.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   11.1512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   11.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   11.1512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    5.9396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    3.2027   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587    5.2699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    2.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    4.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    4.0762   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    6.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    2.8824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9093    2.8824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    0.8152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    7.6574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9093    8.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    7.6865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    2.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    1.6887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    0.3203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409   -0.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    0.2912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
  8 11  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3-bis(2,5-dimethyl-1,4-dioxan-3-oxy)butane

>  <INPUT>
DTXSID00880521

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880521

>  <PREFERRED_NAME>
Perfluoro-2,3-bis(2,5-dimethyl-1,4-dioxan-3-oxy)butane

>  <CASRN>
61097-98-1

>  <INCHIKEY>
AUDGRIDGLXZITI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[(1,1,1,2,3,4,4,4-Octafluorobutane-2,3-diyl)bis(oxy)]bis[2,3,5,5,6-pentafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane]

>  <SMILES>
FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16F30O6/c17-1(7(23,24)25,49-15(45)5(21,11(35,36)37)47-13(41,42)3(19,51-15)9(29,30)31)2(18,8(26,27)28)50-16(46)6(22,12(38,39)40)48-14(43,44)4(20,52-16)10(32,33)34

>  <MOLECULAR_FORMULA>
C16F30O6

>  <AVERAGE_MASS>
858.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
857.92158261

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3-dimethylbutane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.3682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.3082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    1.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    2.7364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.3312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    3.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    4.3511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.8350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    4.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    4.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    4.9181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    2.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    6.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    4.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    6.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.7996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    3.2787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.2696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3-dimethylbutane

>  <INPUT>
DTXSID70334445

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70334445

>  <PREFERRED_NAME>
Perfluoro-2,3-dimethylbutane

>  <CASRN>
354-96-1

>  <INCHIKEY>
NBQYGIPVNCVJJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,4-Octafluoro-2,3-bis(trifluoromethyl)butane

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

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

>  <MOLECULAR_FORMULA>
C6F14

>  <AVERAGE_MASS>
338.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.0748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.6697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.3707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.7445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.2243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    1.8193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -0.9221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    0.3738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    1.8940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -1.1464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.4890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    1.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    2.8410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -1.0716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -2.5918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524   -1.0716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -3.3145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -3.3145   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979   -0.9969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777   -2.5171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    0.2243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3-dimethylhexanoic acid

>  <INPUT>
DTXSID60896603

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896603

>  <PREFERRED_NAME>
Perfluoro-2,3-dimethylhexanoic acid

>  <CASRN>
1812247-18-9

>  <INCHIKEY>
IKYRNTJITFLYOS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,4,5,5,6,6,6-Nonafluoro-2,3-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,6(15,16)17)3(10,7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,3-dimethylpentane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -1.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    0.1458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -1.2632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.4089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188    0.2915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    1.7733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.5992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.9677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -1.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.8462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    3.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    1.8462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    4.8827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    3.4009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    3.4009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2147    0.7288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2147    3.1094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,3-dimethylpentane

>  <INPUT>
DTXSID10880118

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880118

>  <PREFERRED_NAME>
Perfluoro-2,3-dimethylpentane

>  <CASRN>
335-14-8

>  <INCHIKEY>
PGEGLCABYUJXKS-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,5,5,5-Decafluoro-3,4-bis(trifluoromethyl)pentane

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

>  <INCHI_STRING>
InChI=1/C7F16/c8-1(4(12,13)14,3(10,11)7(21,22)23)2(9,5(15,16)17)6(18,19)20

>  <MOLECULAR_FORMULA>
C7F16

>  <AVERAGE_MASS>
388.051

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,4,4-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    1.6498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.7880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    3.1519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    4.7278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    3.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    3.2258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    4.5924   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    2.0069   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    1.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    4.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    3.2996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    3.3735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    1.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    4.8756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    3.4474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.9453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.9494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.4432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    6.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    5.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    5.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,4,4-trimethylpentanoic acid

>  <INPUT>
DTXSID20896583

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896583

>  <PREFERRED_NAME>
Perfluoro-2,4,4-trimethylpentanoic acid

>  <CASRN>
1882109-73-0

>  <INCHIKEY>
XREGJQQQMQWWNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,5,5,5-Hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,5(12,13)14)4(10,11)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,4-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.3445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    1.6378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    1.7111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.2933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.7845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -1.1978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    3.3490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    2.7134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    1.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312   -1.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -2.6156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -2.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046   -2.5423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -4.0334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -1.1856   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -3.7523   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -5.4512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -3.9601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -3.9601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,4-dimethylhexanoic acid

>  <INPUT>
DTXSID20896604

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896604

>  <PREFERRED_NAME>
Perfluoro-2,4-dimethylhexanoic acid

>  <CASRN>
1812247-19-0

>  <INCHIKEY>
XATJWKOXFKNUBI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,5,5,6,6,6-Nonafluoro-2,4-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,6(15,16)17)4(11,12)3(10,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11,14,17,20,23,26-nonamethyl-3,6,9,12,15,18,21,24,27-nonaoxatriacontan-1-oyl fluoride
Actelion Java MolfileCreator 1.0

100 99  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -2.1635   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    0.6963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.2682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.1883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.0836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.0995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.6661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -0.0995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -1.8775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -3.0960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570   -0.6466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -3.5436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732   -2.7603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -4.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.5418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    0.3979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523    0.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -0.5098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216    1.6039   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    1.9521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    1.1315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    1.4920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750    2.7603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    3.3322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -0.2114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244    2.6359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7197    0.6714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9186    2.2381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371    0.4725   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6326   -0.7709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0199    1.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -0.9698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0749   -0.7087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456   -2.2132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0892    0.8082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8014    2.7354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151    2.9219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7855    1.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9969    3.9539   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1069    4.3021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3273    3.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    3.8420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3379    5.1103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988    5.6822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7180    2.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998    4.9859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6825    3.0463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8815    4.6005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0876    2.8225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5955    1.5915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9828    4.0534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0289    1.4050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0503    1.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5209    0.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0521    3.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7643    5.0978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8656    5.2843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349    4.3891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7484    6.5028   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0574    6.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1658    6.3039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5653    6.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2883    7.4727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2616    8.0446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3648    7.8705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8177    4.8864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5833    6.1049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5211    7.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0256    6.1671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7698    4.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7467    7.5473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2653    4.2275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1872    5.0232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9563    3.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9777    6.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.3666    8.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.4679    8.9274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0877    9.7480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6988    8.2187   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1890   10.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0541    8.8155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8089   11.1282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4200    9.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9102   11.6877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.9795    7.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.9795   10.4070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.4964    8.8901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4218    7.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.4218   10.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.9387    8.9647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8641   10.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8641    7.5224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.3810    9.0393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 76 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 77 81  1  0  0  0  0
 78 82  1  0  0  0  0
 78 83  1  0  0  0  0
 78 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 86 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 87 91  1  0  0  0  0
 88 92  1  0  0  0  0
 88 93  1  0  0  0  0
 88 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
 97100  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11,14,17,20,23,26-nonamethyl-3,6,9,12,15,18,21,24,27-nonaoxatriacontan-1-oyl fluoride

>  <INPUT>
DTXSID30896615

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896615

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11,14,17,20,23,26-nonamethyl-3,6,9,12,15,18,21,24,27-nonaoxatriacontan-1-oyl fluoride

>  <CASRN>
65150-88-1

>  <INCHIKEY>
JAKFVMIZGKDDLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,29,30,30,30-Dotriacontafluoro-2,5,8,11,14,17,20,23,26-nonakis(trifluoromethyl)-3,6,9,12,15,18,21,24,27-nonaoxatriacontan-1-
oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C30F60O10/c31-1(91)2(32,12(43,44)45)92-23(75,76)4(35,14(49,50)51)94-25(79,80)6(37,16(55,56)57)96-27(83,84)8(39,18(61,62)63)98-29(87,88)10(41,20(67,68)69)100-30(89,90)11(42,21(70,71)72)99-28(85,86)9(40,19(64,65)66)97-26(81,82)7(38,17(58,59)60)95-24(77,78)5(36,15(52,53)54)93-22(73,74)3(33,34)13(46,47)48

>  <MOLECULAR_FORMULA>
C30F60O10

>  <AVERAGE_MASS>
1660.224

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1659.85333598

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosanoyl fluoride
Actelion Java MolfileCreator 1.0

 90 89  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    1.5458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.2463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.4636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    3.7317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    3.3815   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    1.3526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    4.2993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.2415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    5.5673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    3.1882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    5.2171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    4.1061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    6.1349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    6.4852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    7.0528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466    7.4151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    6.8112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    7.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267    8.3208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295    5.9417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677    7.9706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9706    9.2145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0357    8.8884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6976    6.8595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3038    9.8063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656    7.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6275    5.7606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406    5.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5309   11.0743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2337    8.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5597   10.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4896    9.6130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8278   11.6419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7868   11.9921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0958   12.5597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0428   12.9220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0260   13.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3980   12.3182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3229   13.8278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0257   11.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3639   13.4776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5910   14.7456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6319   14.3954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2938   12.3665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9000   15.3132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5498   13.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2237   11.2555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1368   10.9777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1271   16.5813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8299   14.2022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1680   16.2310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0979   15.1200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4240   17.1489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3951   17.4991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6921   18.0667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6511   18.4290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6343   18.7671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0063   17.8252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9191   19.3347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6220   16.9556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9601   18.9845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1872   20.2526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2282   19.9023   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8900   17.8735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4962   20.8202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.8199   16.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1460   18.8034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7330   16.4846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3899   19.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6991   22.0641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7522   21.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6821   20.6269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0202   22.6558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9793   23.0060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.2762   23.5736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2184   24.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2473   23.9239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5905   23.3321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5033   24.8417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.2061   22.4626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5442   24.4915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.4741   23.3804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7713   25.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.8123   25.4093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.0394   26.6774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.7422   24.2982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.0803   26.3271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 76 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 77 81  1  0  0  0  0
 78 82  1  0  0  0  0
 78 83  1  0  0  0  0
 78 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosanoyl fluoride

>  <INPUT>
DTXSID70884511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70884511

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosanoyl fluoride

>  <CASRN>
13140-26-6

>  <INCHIKEY>
CCQXLJSVUNLMMK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,26,27,27,27-Nonacosafluoro-2,5,8,11,14,17,20,23-octakis(trifluoromethyl)-3,6,9,12,15,18,21,24-octaoxaheptacosan-1-oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C27F54O9/c28-1(82)2(29,11(39,40)41)83-21(68,69)4(32,13(45,46)47)85-23(72,73)6(34,15(51,52)53)87-25(76,77)8(36,17(57,58)59)89-27(80,81)10(38,19(63,64)65)90-26(78,79)9(37,18(60,61)62)88-24(74,75)7(35,16(54,55)56)86-22(70,71)5(33,14(48,49)50)84-20(66,67)3(30,31)12(42,43)44

>  <MOLECULAR_FORMULA>
C27F54O9

>  <AVERAGE_MASS>
1494.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1493.868002382

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11,14,17,20-heptamethyl-3,6,9,12,15,18,21-heptaoxatetracosanoyl fluoride
Actelion Java MolfileCreator 1.0

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.4969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    2.5259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    2.0348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.7250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    2.5727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    3.4966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    3.1107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    4.0462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    4.9583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    4.2567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    4.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    1.8009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    3.6486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    5.1104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948    4.1865   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    2.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1565    4.7244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206    1.0174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2444    2.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    1.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706    6.1862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062    3.4147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6183    5.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1679    3.9526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0801    5.8003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2324    6.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5419    6.3382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6942    7.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348    8.1859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9928    7.4843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1559    7.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0915    5.0285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0036    6.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6177    8.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4654    7.4141   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5533    5.5664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9272    7.9520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0912    4.2450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0150    6.1044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9218    4.3385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5413    9.4138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4768    6.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3889    8.4900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9386    7.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8507    9.0279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0030    9.9517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3125    9.5658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4648   10.5014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6054   11.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7634   10.7119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9266   11.0276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8621    8.2561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7743   10.1038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3883   11.5655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2360   10.6417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3239    8.7940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6978   11.1796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8618    7.4726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7857    9.3436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6924    7.5661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3119   12.6414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2474    9.8699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1596   11.7176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.7092   10.4078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.6213   12.2555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7737   13.1793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0831   12.7934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5341   13.9395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3761   14.6411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2354   13.7173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.6327   11.4720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.6855   14.2552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.5332   13.3314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.1473   14.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0828   12.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.9950   13.8693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.4567   14.4072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.6091   15.3311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.5446   12.5595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  1  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11,14,17,20-heptamethyl-3,6,9,12,15,18,21-heptaoxatetracosanoyl fluoride

>  <INPUT>
DTXSID10884510

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10884510

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11,14,17,20-heptamethyl-3,6,9,12,15,18,21-heptaoxatetracosanoyl fluoride

>  <CASRN>
13140-25-5

>  <INCHIKEY>
GYBQTMUKFVWQKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,23,24,24,24-Hexacosafluoro-2,5,8,11,14,17,20-heptakis(trifluoromethyl)-3,6,9,12,15,18,21-heptaoxatetracosan-1-oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C24F48O8/c25-1(73)2(26,10(35,36)37)74-19(61,62)4(29,12(41,42)43)76-21(65,66)6(31,14(47,48)49)78-23(69,70)8(33,16(53,54)55)80-24(71,72)9(34,17(56,57)58)79-22(67,68)7(32,15(50,51)52)77-20(63,64)5(30,13(44,45)46)75-18(59,60)3(27,28)11(38,39)40

>  <MOLECULAR_FORMULA>
C24F48O8

>  <AVERAGE_MASS>
1328.179

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1327.882668784

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaheneicosanoyl fluoride
Actelion Java MolfileCreator 1.0

 70 69  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    0.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.6234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.8581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    3.2273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    1.2102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.6527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    2.0293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    4.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.4303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    3.4351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    3.3495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.8557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000    2.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    1.6748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    3.6796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    4.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7894    3.0194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    4.7553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    4.3764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    5.8800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717    4.3886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1415    1.7970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1707    2.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7331    3.8507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6499    1.9559   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241    0.9780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8112    2.9950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    1.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5643    0.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8774   -0.4156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9188    4.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8381    1.9804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9603    4.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7794    2.8605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2806    4.8531   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4591    5.4643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6497    4.2052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0900    5.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9016    6.1122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9579    6.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4321    5.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0018    2.9828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0188    3.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5812    5.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4980    3.1417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1289    2.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6593    4.1808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7231    2.1760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6936    2.2737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2511    0.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6984    3.1661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7669    5.3421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8207    5.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9283    6.3812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8597    4.2052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9820    6.2589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4122    4.3275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0896    7.4202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0211    5.2443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1433    7.2980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0088    2.9950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9623    5.8066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.8914    3.9241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.4880    2.5916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4415    5.4032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3706    3.5206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9207    4.9998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.9672    2.1882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8497    3.1172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaheneicosanoyl fluoride

>  <INPUT>
DTXSID00884509

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00884509

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaheneicosanoyl fluoride

>  <CASRN>
13140-24-4

>  <INCHIKEY>
WWLDXJJOBWJDPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C21F42O7/c22-1(64)2(23,9(31,32)33)65-17(54,55)4(26,11(37,38)39)67-19(58,59)6(28,13(43,44)45)69-21(62,63)8(30,15(49,50)51)70-20(60,61)7(29,14(46,47)48)68-18(56,57)5(27,12(40,41)42)66-16(52,53)3(24,25)10(34,35)36

>  <MOLECULAR_FORMULA>
C21F42O7

>  <AVERAGE_MASS>
1162.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1161.897335186

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoyl fluoride
Actelion Java MolfileCreator 1.0

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.2119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -1.9096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.1384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.4284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -2.5584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    1.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -3.2562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535    2.0198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    0.8079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123    2.8277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    3.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8711    2.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    3.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    4.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    4.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    3.6724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    0.9181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2299    1.4200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5321    0.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5886    0.7222   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0255    2.7788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6621   -0.6977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5726    4.2477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3843    2.0810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8212    4.1375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2421   -0.6243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7930   -1.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2290   -0.6243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3024    0.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7958   -0.5509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3024   -2.0443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5915    0.8079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3759   -3.4643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8693   -1.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2497   -2.9134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3994    2.1667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796    1.6036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9503    0.1102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2525   -1.1017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7337    1.4689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1499   -0.7590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9334    2.4850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6189   -0.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2808   -1.8117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3496   -1.6281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9494    1.4322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0642    3.6846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1330    3.5010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1490    2.4482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2639    4.7006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3326    4.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5323    5.5330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3487    3.4643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4635    5.7166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoyl fluoride

>  <INPUT>
DTXSID30880216

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880216

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoyl fluoride

>  <CASRN>
13252-15-8

>  <INCHIKEY>
VOAMXAGBQIGIEI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-Icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C18F36O6/c19-1(55)2(20,8(27,28)29)56-15(47,48)4(23,10(33,34)35)58-17(51,52)6(25,12(39,40)41)60-18(53,54)7(26,13(42,43)44)59-16(49,50)5(24,11(36,37)38)57-14(45,46)3(21,22)9(30,31)32

>  <MOLECULAR_FORMULA>
C18F36O6

>  <AVERAGE_MASS>
996.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
995.912001588

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoyl fluoride
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.7896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.3445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -0.6560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -1.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.1336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.2915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -2.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -1.0933   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.5063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663    0.9232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559   -0.3037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1390    1.7007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103    2.2959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4631    0.9718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    3.6686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    2.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4830    3.0855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2891    2.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342   -0.2065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7872    0.2551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6132    1.5792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1113   -0.4738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0705   -0.9232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4840    0.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3416   -2.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3946   -1.6399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6613   -0.9597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2736   -0.9111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8280    1.6885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8567    1.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6463   -0.1215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2294    1.8950   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2007    2.4781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5535    1.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5447    3.8508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8037    2.7575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5734    3.2677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3795    2.5024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8246   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8776    0.4495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7036    1.7736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1487   -0.7289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2017   -0.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5258   -1.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4728   -1.4577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0277    1.0447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoyl fluoride

>  <INPUT>
DTXSID20880402

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880402

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoyl fluoride

>  <CASRN>
34761-47-2

>  <INCHIKEY>
QDHLRGOEEBWEIB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28

>  <MOLECULAR_FORMULA>
C15F30O5

>  <AVERAGE_MASS>
830.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
829.92666799

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8,11-tetraoxadodecane
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.4579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    1.6137   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.9377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.3271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    2.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    0.2617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.0031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    1.6573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240   -0.4143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    0.3925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    1.7882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648   -0.8723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536    1.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -0.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    2.5950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1184    2.0062   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3832    1.3302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0592    2.7259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    0.0654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    0.6542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240    2.0498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8411   -0.6106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   -0.0218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1776    0.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424    1.5919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536   -0.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3707    2.1807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8,11-tetraoxadodecane

>  <INPUT>
DTXSID00542617

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00542617

>  <PREFERRED_NAME>
Perfluoro-2,5,8,11-tetraoxadodecane

>  <CASRN>
64028-04-2

>  <INCHIKEY>
AVSJNFOUJLIQJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,12-Octadecafluoro-2,5,8,11-tetraoxadodecane

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

>  <INCHI_STRING>
InChI=1S/C8F18O4/c9-1(10,27-3(13,14)5(17,18)29-7(21,22)23)2(11,12)28-4(15,16)6(19,20)30-8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18O4

>  <AVERAGE_MASS>
502.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.950915414

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoyl fluoride
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.1157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -2.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.0956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.6870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -3.8827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.9956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -4.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -3.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -5.1684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.4657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -4.1398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -3.6384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -2.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -3.2270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -5.1169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869   -2.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -6.5183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -5.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -5.7212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.2728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -3.9598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -1.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382   -3.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2853   -2.0828   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -0.1543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7896   -2.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9739    1.4014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5469    0.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1568    0.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2781   -1.1314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0696   -3.7541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2295   -3.3427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0652   -2.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6767   -4.5898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6052   -4.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9037   -4.8855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8651   -3.2142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3737   -5.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoyl fluoride

>  <INPUT>
DTXSID40880242

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880242

>  <PREFERRED_NAME>
Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoyl fluoride

>  <CASRN>
27639-98-1

>  <INCHIKEY>
IIYQDKPSLAINNX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24

>  <MOLECULAR_FORMULA>
C12F24O4

>  <AVERAGE_MASS>
664.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.941334392

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    4.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.1637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    4.5040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.9682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    4.5040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    5.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    3.8157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    5.8444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    5.1561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    6.6172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    7.1847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    8.1628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    8.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    6.4964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    7.9696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    8.2353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    8.7062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    9.7084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    9.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    9.7809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   11.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   12.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   11.3265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   11.3265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid

>  <INPUT>
DTXSID00892442

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00892442

>  <PREFERRED_NAME>
Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid

>  <CASRN>
13252-14-7

>  <INCHIKEY>
OIVQVBDAMYDDEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)

>  <MOLECULAR_FORMULA>
C9HF17O4

>  <AVERAGE_MASS>
496.076

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.960337283

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,5-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -1.3529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.4920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -2.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -4.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.7796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -2.7796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -3.9973   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.4144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -4.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -2.7058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -1.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -4.1326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -2.6321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -2.5583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -4.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -1.0577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -5.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -3.9850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -4.8459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    0.5166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -0.1230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -0.9839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,5-dimethylhexanoic acid

>  <INPUT>
DTXSID90896590

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896590

>  <PREFERRED_NAME>
Perfluoro-2,5-dimethylhexanoic acid

>  <CASRN>
1882109-80-9

>  <INCHIKEY>
XYSKFGIOQNTGLA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,6,6,6-Nonafluoro-2,5-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,6(15,16)17)4(11,12)5(13,14)3(10,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,7-dimethyloctane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.3756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    2.1669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    2.7512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    1.5217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    3.7738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    3.5425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    4.7963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    3.3112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    4.9911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    5.1007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    2.3129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    4.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.1042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    5.7093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    5.1250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    3.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    6.5006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    5.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    4.5042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    7.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    6.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    8.0831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    8.0831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310    5.8311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    9.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4953    7.3771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    9.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    6.4397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    4.7598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,7-dimethyloctane

>  <INPUT>
DTXSID00184314

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00184314

>  <PREFERRED_NAME>
Perfluoro-2,7-dimethyloctane

>  <CASRN>
3021-63-4

>  <INCHIKEY>
OBAVAMUHCSFDSY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-Hexadecafluoro-2,7-bis(trifluoromethyl)octane

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

>  <INCHI_STRING>
InChI=1S/C10F22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22

>  <AVERAGE_MASS>
538.075

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2,9-dimethyldecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.3008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.6016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -1.1507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -1.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -2.4515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    2.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -1.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    2.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    2.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    3.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.6004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -0.8505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -2.1514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    0.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -0.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -2.0013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    0.9006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -0.5503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -1.8512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    1.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -0.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797   -1.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797    1.2008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306   -0.2502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   -1.5510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805    1.3508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314   -0.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    1.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322    0.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813   -3.0019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822   -1.2508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822    1.6510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8331    0.2001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803   -2.8518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822   -2.8518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -4.3027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2,9-dimethyldecane

>  <INPUT>
DTXSID20893310

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20893310

>  <PREFERRED_NAME>
Perfluoro-2,9-dimethyldecane

>  <CASRN>
103188-55-2

>  <INCHIKEY>
QXTVEUMPQVYRDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Icosafluoro-2,9-bis(trifluoromethyl)decane

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

>  <INCHI_STRING>
InChI=1S/C12F26/c13-1(9(27,28)29,10(30,31)32)3(15,16)5(19,20)7(23,24)8(25,26)6(21,22)4(17,18)2(14,11(33,34)35)12(36,37)38

>  <MOLECULAR_FORMULA>
C12F26

>  <AVERAGE_MASS>
638.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
637.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-(2-(fluorosulfonyl)ethoxy)propionyl fluoride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.3525   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.2196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.6521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -1.9080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.3887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -0.0483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -2.6083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.0891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -1.3042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    0.0362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -2.6325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -0.5193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -3.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956   -2.8257   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -1.7268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    0.2657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-(2-(fluorosulfonyl)ethoxy)propionyl fluoride

>  <INPUT>
DTXSID40880202

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880202

>  <PREFERRED_NAME>
Perfluoro-2-(2-(fluorosulfonyl)ethoxy)propionyl fluoride

>  <CASRN>
4089-57-0

>  <INCHIKEY>
JJMSFRPBSYTEIN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5F10O4S/c6-1(16)2(7,3(8,9)10)19-4(11,12)5(13,14)20(15,17)18

>  <MOLECULAR_FORMULA>
C5F10O4S

>  <AVERAGE_MASS>
346.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.935761284

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-(2-ethoxyethoxy)-1,1-diphenylethan-1-ol
Actelion Java MolfileCreator 1.0

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.4678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.8966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.5690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.7690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -2.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.1495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -3.7932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.3276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.1380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -1.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -0.2149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -1.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -3.2369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.0632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -2.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.8828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -3.4392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -4.6530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588    1.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244    0.4046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -3.9070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290   -2.2127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -5.9047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048    1.9092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094   -0.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   -3.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -7.1565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -5.0829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -6.6255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -0.3414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -5.2220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -7.8772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -7.3462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -8.8129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -8.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -8.7370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276  -10.2796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943  -10.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092  -10.2037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518  -11.7336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  8 10  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-(2-ethoxyethoxy)-1,1-diphenylethan-1-ol

>  <INPUT>
DTXSID90897507

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897507

>  <PREFERRED_NAME>
Perfluoro-2-(2-ethoxyethoxy)-1,1-diphenylethan-1-ol

>  <CASRN>
217824-95-8

>  <INCHIKEY>
DXMNIUZVFLURQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2-Difluoro-1,1-bis(pentafluorophenyl)-2-[1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethoxy]ethan-1-ol

>  <SMILES>
OC(C1=C(F)C(F)=C(F)C(F)=C1F)(C1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18HF21O3/c19-3-1(4(20)8(24)11(27)7(3)23)13(40,2-5(21)9(25)12(28)10(26)6(2)22)15(32,33)41-17(36,37)18(38,39)42-16(34,35)14(29,30)31/h40H

>  <MOLECULAR_FORMULA>
C18HF21O3

>  <AVERAGE_MASS>
664.169

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.959035315

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-(perfluoromethoxy)propanoic acid
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0755   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.6868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.3847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.1511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.0951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.2769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -2.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.3343   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -1.0070   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -3.5875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -1.5231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -3.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-(perfluoromethoxy)propanoic acid

>  <INPUT>
DTXSID80528474

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80528474

>  <PREFERRED_NAME>
Perfluoro-2-(perfluoromethoxy)propanoic acid

>  <CASRN>
13140-29-9

>  <INCHIKEY>
JFIQYUFQLKYFPJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4HF7O3/c5-2(1(12)13,3(6,7)8)14-4(9,10)11/h(H,12,13)

>  <MOLECULAR_FORMULA>
C4HF7O3

>  <AVERAGE_MASS>
230.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
229.981391033

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-(propan-2-yl)pentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.6740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    0.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -1.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.7490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.2243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.8240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.2998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    0.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    2.7110   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    3.2606   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950    0.4497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -1.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.9739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -2.5236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -1.8739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201   -0.9994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    3.4980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    2.0488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    2.9233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-(propan-2-yl)pentanoic acid

>  <INPUT>
DTXSID00896586

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896586

>  <PREFERRED_NAME>
Perfluoro-2-(propan-2-yl)pentanoic acid

>  <CASRN>
1882109-76-3

>  <INCHIKEY>
FGXQAZCGBWVETF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,5,5-Octafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,3(10,6(15,16)17)7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-(trifluoromethyl)propanesulfonic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.2210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    1.3661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    0.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.9222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -1.4024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.6234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -2.6234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.3869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -3.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -1.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -3.8444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    0.6286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.8221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -0.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-(trifluoromethyl)propanesulfonic acid

>  <INPUT>
DTXSID90239569

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90239569

>  <PREFERRED_NAME>
Perfluoro-2-(trifluoromethyl)propanesulfonic acid

>  <CASRN>
93762-09-5

>  <INCHIKEY>
GWJVUODILLGCGD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF9O3S/c5-1(2(6,7)8,3(9,10)11)4(12,13)17(14,15)16/h(H,14,15,16)

>  <MOLECULAR_FORMULA>
C4HF9O3S

>  <AVERAGE_MASS>
300.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.950268533

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-[(perfluoropentyl)oxy]propanoic acid
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.3398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    2.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    0.6518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    2.6795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.0193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    3.4640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    1.9915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    5.0090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    0.5914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    2.7761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    5.0814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    5.0814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    6.5539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    6.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    6.6263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    8.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    8.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    8.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    9.6438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    9.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    9.7162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   11.1887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   12.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   11.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   11.2611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-[(perfluoropentyl)oxy]propanoic acid

>  <INPUT>
DTXSID20892363

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20892363

>  <PREFERRED_NAME>
Perfluoro-2-[(perfluoropentyl)oxy]propanoic acid

>  <CASRN>
504435-11-4

>  <INCHIKEY>
JEDHLIXWSMGAEZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O3/c9-2(1(24)25,6(16,17)18)26-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O3

>  <AVERAGE_MASS>
430.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
429.968616337

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-butyl-3-propyloxaziridine
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.7993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -1.8099   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.8446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.6516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.2896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -2.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -1.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -1.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    1.2066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    0.2654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    0.5309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -2.4132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.6154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -1.0859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.8205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.9291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -2.0150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -0.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.3272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -1.6168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    0.1810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-butyl-3-propyloxaziridine

>  <INPUT>
DTXSID40897097

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897097

>  <PREFERRED_NAME>
Perfluoro-2-butyl-3-propyloxaziridine

>  <CASRN>
143813-70-1

>  <INCHIKEY>
RDGJBZXVLOXHPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-Fluoro-3-(heptafluoropropyl)-2-(nonafluorobutyl)oxaziridine

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N1OC1(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8F17NO/c9-1(10,5(17,18)19)3(13,14)7(23,24)26-8(25,27-26)4(15,16)2(11,12)6(20,21)22

>  <MOLECULAR_FORMULA>
C8F17NO

>  <AVERAGE_MASS>
449.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
448.970842395

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-butyltetrahydrofuran
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.0150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.8832   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.4647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.8126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.9416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.2201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    1.9566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    3.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    3.9743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    1.7242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    3.1060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    5.0259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    3.0694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    5.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    6.1876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    4.2311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    6.2977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    7.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    5.3928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    7.4594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    8.6211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    8.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    6.5545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-butyltetrahydrofuran

>  <INPUT>
DTXSID60871632

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60871632

>  <PREFERRED_NAME>
Perfluoro-2-butyltetrahydrofuran

>  <CASRN>
335-36-4

>  <INCHIKEY>
FYJQJMIEZVMYSD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5-Heptafluoro-5-(nonafluorobutyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
47

>  <PUBCHEM_DATA_SOURCES>
66

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethoxyethanesulfonic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.3894   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.2591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.6730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    0.8032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.6065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.4097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    1.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.4776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    1.0529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    0.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    2.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -0.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethoxyethanesulfonic acid

>  <INPUT>
DTXSID50379814

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50379814

>  <PREFERRED_NAME>
Perfluoro-2-ethoxyethanesulfonic acid

>  <CASRN>
113507-82-7

>  <INCHIKEY>
RJGUAQKOHAABLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)

>  <MOLECULAR_FORMULA>
C4HF9O4S

>  <AVERAGE_MASS>
316.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.945183153

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethoxyethanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.6730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.3894   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.2591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    0.8032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.1926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.6065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.9959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.3473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.4097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    1.7367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.4776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    1.0529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    0.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    2.4423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -0.2062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethoxyethanesulfonyl fluoride

>  <INPUT>
DTXSID60382152

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60382152

>  <PREFERRED_NAME>
Perfluoro-2-ethoxyethanesulfonyl fluoride

>  <CASRN>
67990-78-7

>  <INCHIKEY>
IRSPIQIRIUYUGF-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4F10O3S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16

>  <MOLECULAR_FORMULA>
C4F10O3S

>  <AVERAGE_MASS>
318.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
317.940846664

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethoxypropanoic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.3651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.6518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    2.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.7302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    2.0169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    3.5296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    4.0954   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    4.1691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    4.2429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.7433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    5.6081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0254   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    7.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193    5.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    5.8171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethoxypropanoic acid

>  <INPUT>
DTXSID60896486

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896486

>  <PREFERRED_NAME>
Perfluoro-2-ethoxypropanoic acid

>  <CASRN>
267239-61-2

>  <INCHIKEY>
MAYCVDQHBUQQFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(pentafluoroethoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C5HF9O3/c6-2(1(15)16,3(7,8)9)17-5(13,14)4(10,11)12/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HF9O3

>  <AVERAGE_MASS>
280.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.978197359

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethyl-2,3-dimethylbutanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.8883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.1039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -3.7870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.6468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -5.0026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -2.4545   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -4.5584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -4.3013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -1.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.5714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -4.8623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -4.8623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -6.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -3.3662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -6.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -4.7221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -6.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -6.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -7.4338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethyl-2,3-dimethylbutanoic acid

>  <INPUT>
DTXSID80896569

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896569

>  <PREFERRED_NAME>
Perfluoro-2-ethyl-2,3-dimethylbutanoic acid

>  <CASRN>
1882109-59-2

>  <INCHIKEY>
TZIYPPGHIRPIHL-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,4-Pentafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)butanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-3(6(15,16)17,7(18,19)20)2(1(24)25,5(12,13)14)4(10,11)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethyl-2-methylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.6296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.1133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    3.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    3.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    4.6700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    4.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    4.7430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    6.2267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    6.2997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    6.2997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    7.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    5.0957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    7.6496   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    6.3726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    5.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    7.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    7.8563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    7.8563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    9.3400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   10.8967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    9.4130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    9.4130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethyl-2-methylpentanoic acid

>  <INPUT>
DTXSID70896573

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896573

>  <PREFERRED_NAME>
Perfluoro-2-ethyl-2-methylpentanoic acid

>  <CASRN>
1882109-63-8

>  <INCHIKEY>
URRHYEJOULCMJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5,5-Heptafluoro-2-(pentafluoroethyl)-2-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-3(10,5(13,14)8(21,22)23)2(1(24)25,6(15,16)17)4(11,12)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethyl-3,3-dimethylbutanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.0003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    0.4157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -1.6108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -2.5331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.2081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -2.7929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -3.5983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -3.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -2.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -5.2351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -2.6630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -1.0782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -6.6381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -5.7807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -5.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -7.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -7.8852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -7.1057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -6.3393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -7.1577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -5.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -4.5077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -5.7547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -3.9621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethyl-3,3-dimethylbutanoic acid

>  <INPUT>
DTXSID90896570

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896570

>  <PREFERRED_NAME>
Perfluoro-2-ethyl-3,3-dimethylbutanoic acid

>  <CASRN>
1882109-60-5

>  <INCHIKEY>
LEVVSRBRUBTUPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,4-Hexafluoro-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]butanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,4(10,11)8(21,22)23)3(5(12,13)14,6(15,16)17)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethyl-3-methylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    1.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    1.6312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    3.1163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    3.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    3.1893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.6744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    4.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    4.7474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    6.2325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    3.5423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    6.0986   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    6.3056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    7.7907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    6.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    9.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    8.7158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    7.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    5.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    7.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    6.3786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    6.4517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    4.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    7.9368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethyl-3-methylpentanoic acid

>  <INPUT>
DTXSID30896574

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896574

>  <PREFERRED_NAME>
Perfluoro-2-ethyl-3-methylpentanoic acid

>  <CASRN>
1882109-64-9

>  <INCHIKEY>
HRVVLSKWJWJIBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,4,5,5,5-Heptafluoro-2-(pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,4(11,12)7(18,19)20)3(10,6(15,16)17)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethyl-4-methylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    1.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -1.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.7156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.2744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.2206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    1.7891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.2009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    0.2941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -1.9116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -2.1445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476    1.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -1.1274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426    0.3676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4111    0.4411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161   -1.0538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    1.9361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896   -2.4753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4846   -0.9803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    3.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    2.8674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4846    2.0097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethyl-4-methylpentanoic acid

>  <INPUT>
DTXSID90896575

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896575

>  <PREFERRED_NAME>
Perfluoro-2-ethyl-4-methylpentanoic acid

>  <CASRN>
1882109-65-0

>  <INCHIKEY>
RPJPRDHJIVARDS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,5,5,5-Heptafluoro-2-(pentafluoroethyl)-4-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,5(13,14)8(21,22)23)4(11,12)3(10,6(15,16)17)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-ethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -5.7872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -5.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -5.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -7.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -7.1592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -8.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -8.3939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -5.7747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -8.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -8.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238  -10.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987  -11.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-ethylhexanoic acid

>  <INPUT>
DTXSID10896592

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896592

>  <PREFERRED_NAME>
Perfluoro-2-ethylhexanoic acid

>  <CASRN>
35605-76-6

>  <INCHIKEY>
NJLCWERAEIXEIB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,5,6,6,6-Decafluoro-2-(pentafluoroethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,4(12,13)7(18,19)20)3(10,11)5(14,15)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-hexene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.4383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -3.5386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.2556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -2.7510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.7191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -3.3445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.1256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.4998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -0.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.9703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.4338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526    1.2785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.8105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.8150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-hexene

>  <INPUT>
DTXSID80402088

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80402088

>  <PREFERRED_NAME>
Perfluoro-2-hexene

>  <CASRN>
1584-00-5

>  <INCHIKEY>
JBDBBTPNNYKSQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,5,5,6,6,6-Dodecafluorohex-2-ene

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

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(2(8)4(11,12)13)3(9,10)5(14,15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methoxyaceticacid
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.8205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    2.1622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    1.6521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    0.9647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    2.3064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.2439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    0.3326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.0645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084    1.1532   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methoxyaceticacid

>  <INPUT>
DTXSID00408562

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00408562

>  <PREFERRED_NAME>
Perfluoro-2-methoxyaceticacid

>  <CASRN>
674-13-5

>  <INCHIKEY>
IHYMJUVQLSNPPP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro(trifluoromethoxy)acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C3HF5O3/c4-2(5,1(9)10)11-3(6,7)8/h(H,9,10)

>  <MOLECULAR_FORMULA>
C3HF5O3

>  <AVERAGE_MASS>
180.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
179.984584707

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyl-3-(propan-2-yl)pentan-3-yl
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.3305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -0.6611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.8027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.5110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.5970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    3.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    3.8011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    4.7927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065    4.0844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    2.0068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    4.6511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    5.3121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    3.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453    3.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    5.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4758    4.9344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259    2.1485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.1485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    0.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    5.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    5.7135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    6.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    4.4858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    2.5026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  RAD  1   8   2
M  END
>  <Molecule Name>
Perfluoro-2-methyl-3-(propan-2-yl)pentan-3-yl

>  <INPUT>
DTXSID40897310

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897310

>  <PREFERRED_NAME>
Perfluoro-2-methyl-3-(propan-2-yl)pentan-3-yl

>  <CASRN>
93683-27-3

>  <INCHIKEY>
YSEKHPGNLMTZDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,5,5,5-Nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-3-yl

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

>  <INCHI_STRING>
InChI=1S/C9F19/c10-2(5(14,15)16,6(17,18)19)1(4(12,13)9(26,27)28)3(11,7(20,21)22)8(23,24)25

>  <MOLECULAR_FORMULA>
C9F19

>  <AVERAGE_MASS>
469.069

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.969660097

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyl-3-ethylpentane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.6565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.1580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.9572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -2.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -1.8721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.7415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -3.3187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.0486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    0.6200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.5286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -4.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -4.5344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551    1.9815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.4102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -0.0851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -2.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -5.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -4.7289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -5.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -3.7442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -5.2395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methyl-3-ethylpentane

>  <INPUT>
DTXSID80880120

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880120

>  <PREFERRED_NAME>
Perfluoro-2-methyl-3-ethylpentane

>  <CASRN>
354-97-2

>  <INCHIKEY>
BJHXOADCFUOTIA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,4,5,5,5-Undecafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentane

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

>  <INCHI_STRING>
InChI=1S/C8F18/c9-1(3(11,12)7(21,22)23,4(13,14)8(24,25)26)2(10,5(15,16)17)6(18,19)20

>  <MOLECULAR_FORMULA>
C8F18

>  <AVERAGE_MASS>
438.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
437.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyl-3-oxahexanoic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.6444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.6444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    3.1416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    3.2152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    4.7124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    3.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    5.5100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.0003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    4.5774   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    6.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    4.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    6.3077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    7.6699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    5.0928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    7.1054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    7.9030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    8.4675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    5.8904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methyl-3-oxahexanoic acid

>  <INPUT>
DTXSID70880215

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880215

>  <PREFERRED_NAME>
Perfluoro-2-methyl-3-oxahexanoic acid

>  <CASRN>
13252-13-6

>  <INCHIKEY>
CSEBNABAWMZWIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)

>  <MOLECULAR_FORMULA>
C6HF11O3

>  <AVERAGE_MASS>
330.053

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
53

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.975003685

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyl-3-pentanone
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.3881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.9029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.4036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -1.5899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -3.1047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -3.6054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -4.8072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.5303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -3.4552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811   -4.9449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811   -1.9655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -6.3596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -4.8698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -4.8698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.3630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -1.8903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.7011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methyl-3-pentanone

>  <INPUT>
DTXSID4074932

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4074932

>  <PREFERRED_NAME>
Perfluoro-2-methyl-3-pentanone

>  <CASRN>
756-13-8

>  <INCHIKEY>
RMLFHPWPTXWZNJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-3-one

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

>  <INCHI_STRING>
InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
63

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methylbutane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    3.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    3.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    4.6824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    4.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    6.2432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    4.7556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    7.8040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    6.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    6.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    4.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    6.0237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methylbutane

>  <INPUT>
DTXSID9074721

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9074721

>  <PREFERRED_NAME>
Perfluoro-2-methylbutane

>  <CASRN>
594-91-2

>  <INCHIKEY>
MPEFSWGYIJNMCW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,4,4-Nonafluoro-3-(trifluoromethyl)butane

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

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

>  <MOLECULAR_FORMULA>
C5F12

>  <AVERAGE_MASS>
288.036

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
287.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyldecalin
Actelion Java MolfileCreator 1.0

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.3246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.5209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -2.7474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -0.5274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.0720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -2.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -3.4465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -4.5013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -4.5013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -2.6493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -0.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -4.0720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -3.3484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    0.7727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -1.1284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -4.4032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -4.4032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203   -2.5389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6477    0.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5921   -1.3246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213   -3.8635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -2.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2111   -1.8520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261   -0.7850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0091   -3.5937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methyldecalin

>  <INPUT>
DTXSID40880121

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880121

>  <PREFERRED_NAME>
Perfluoro-2-methyldecalin

>  <CASRN>
306-95-6

>  <INCHIKEY>
DVPQLHWKBCBNDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-(trifluoromethyl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C11F20/c12-1-2(13,7(21,22)10(27,28)9(25,26)6(1,19)20)5(17,18)8(23,24)3(14,4(1,15)16)11(29,30)31

>  <MOLECULAR_FORMULA>
C11F20

>  <AVERAGE_MASS>
512.089

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methylheptane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -1.2568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.5137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.1118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -1.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -2.3686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.4351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.9668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -2.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    0.5801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856   -0.8218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -2.0786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    0.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325   -0.6768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -1.9336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775    0.8701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -0.5317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244   -1.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262   -0.3867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244    2.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713    1.1602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713   -1.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9731   -0.2417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.7070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713    2.7070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694    4.1089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methylheptane

>  <INPUT>
DTXSID60893354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893354

>  <PREFERRED_NAME>
Perfluoro-2-methylheptane

>  <CASRN>
153273-32-6

>  <INCHIKEY>
CTUHKFIIVLKIOR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-Pentadecafluoro-6-(trifluoromethyl)heptane

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

>  <INCHI_STRING>
InChI=1S/C8F18/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18

>  <AVERAGE_MASS>
438.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
437.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methylheptanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -5.7872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -5.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -5.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -7.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -7.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -8.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -8.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -8.6060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238  -10.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -7.2215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -9.8407   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987  -11.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methylheptanoic acid

>  <INPUT>
DTXSID70896593

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896593

>  <PREFERRED_NAME>
Perfluoro-2-methylheptanoic acid

>  <CASRN>
207678-51-1

>  <INCHIKEY>
DHELITDTJHABDT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,5,6,6,7,7,7-Dodecafluoro-2-(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,7(18,19)20)3(10,11)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methylhexan-3-one
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    1.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.6532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.6852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.4714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    2.9150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    4.2576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    1.7175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    3.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    5.2494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    3.0117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    2.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    4.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661    1.6329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4749    2.9150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341    1.1249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    5.6969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    3.6649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    5.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methylhexan-3-one

>  <INPUT>
DTXSID00880147

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880147

>  <PREFERRED_NAME>
Perfluoro-2-methylhexan-3-one

>  <CASRN>
813-45-6

>  <INCHIKEY>
SIVXJSMXRSOFRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,4,4,5,5,6,6,6-Undecafluoro-2-(trifluoromethyl)hexan-3-one

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

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-2(5(13,14)15,6(16,17)18)1(22)3(9,10)4(11,12)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-methyloxane
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.3368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    2.8784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.6383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    3.6612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.5540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    4.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    2.9747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    4.9981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.2288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    1.4934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    4.3116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    6.3349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    4.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    6.3349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-methyloxane

>  <INPUT>
DTXSID50880132

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880132

>  <PREFERRED_NAME>
Perfluoro-2-methyloxane

>  <CASRN>
356-47-8

>  <INCHIKEY>
ZCPSRQQUNLMQMM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6-Nonafluoro-6-(trifluoromethyl)oxane

>  <SMILES>
FC(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C6F12O/c7-1(8)2(9,10)4(13,5(14,15)16)19-6(17,18)3(1,11)12

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-nonylpentahydropyran
Actelion Java MolfileCreator 1.0

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.1310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.6296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.6202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.4201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.8242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    0.1703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    3.6119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    1.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    3.7700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.2432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -1.0337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    1.7998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    3.0768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    3.0768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    4.7793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    5.1198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    5.9103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    4.4267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    6.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    5.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    7.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    7.8196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    7.1264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    8.5979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    9.1695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    9.9600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    8.4642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   10.5194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    9.8262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   11.3099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   11.8693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   11.1761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   12.6597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   13.2192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   12.5260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   14.0096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   14.5690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   15.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   13.8759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   15.9189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-nonylpentahydropyran

>  <INPUT>
DTXSID60880582

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60880582

>  <PREFERRED_NAME>
Perfluoro-2-nonylpentahydropyran

>  <CASRN>
68155-54-4

>  <INCHIKEY>
RABDXRSZMMTNLB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6-Nonafluoro-6-(nonadecafluorononyl)oxane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F28O/c15-1(16,2(17,18)4(21,22)6(25,26)10(33,34)13(38,39)40)3(19,20)5(23,24)8(29,30)12(37)9(31,32)7(27,28)11(35,36)14(41,42)43-12

>  <MOLECULAR_FORMULA>
C14F28O

>  <AVERAGE_MASS>
716.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
715.950203184

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-octene
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.1702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -2.4767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -2.4085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.2045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -3.7150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -1.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -3.1356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -0.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.5792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    2.4312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    0.9316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    2.9538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    3.7945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    2.2835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    4.3285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    5.1692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    5.7031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    7.0778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    6.5438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    5.0442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-octene

>  <INPUT>
DTXSID50895382

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895382

>  <PREFERRED_NAME>
Perfluoro-2-octene

>  <CASRN>
65500-50-7

>  <INCHIKEY>
RGBFMLVTZCWFSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-Hexadecafluorooct-2-ene

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

>  <INCHI_STRING>
InChI=1S/C8F16/c9-1(2(10)4(13,14)15)3(11,12)5(16,17)6(18,19)7(20,21)8(22,23)24

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-pentene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.3546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    1.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.7092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    2.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    4.0638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.4881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.0129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.9885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350   -2.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.6963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -0.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-pentene

>  <INPUT>
DTXSID9072604

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9072604

>  <PREFERRED_NAME>
Perfluoro-2-pentene

>  <CASRN>
72804-49-0

>  <INCHIKEY>
VVMQLAKDFBLCHB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,5,5,5-Decafluoropent-2-ene

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

>  <INCHI_STRING>
InChI=1S/C5F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15

>  <MOLECULAR_FORMULA>
C5F10

>  <AVERAGE_MASS>
250.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
249.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-2-propylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.3720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.3404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -4.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -5.7872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -5.7124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -5.7124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -7.2340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -6.9471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -4.3279   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -7.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -7.1592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -8.6808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -8.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -8.6060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238  -10.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987  -11.5744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203  -10.0528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-2-propylpentanoic acid

>  <INPUT>
DTXSID60896587

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896587

>  <PREFERRED_NAME>
Perfluoro-2-propylpentanoic acid

>  <CASRN>
1882109-77-4

>  <INCHIKEY>
KLIYVROPYNNGCN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,4,4,5,5,5-Octafluoro-2-(heptafluoropropyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(1(24)25,3(10,11)5(14,15)7(18,19)20)4(12,13)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,3,4-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    0.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.4941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.4199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.6057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    2.4085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.9140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    2.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    3.7795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    4.3477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    3.6313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.0499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    1.5439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    4.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    3.2114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    5.3482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    4.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    5.1506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    5.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    7.0897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    5.7928   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,3,4-trimethylpentanoic acid

>  <INPUT>
DTXSID80896584

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896584

>  <PREFERRED_NAME>
Perfluoro-3,3,4-trimethylpentanoic acid

>  <CASRN>
1882109-74-1

>  <INCHIKEY>
FAJNUIJJBSAMFG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,5,5,5-Hexafluoro-3,3,4-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(5(12,13)14,6(15,16)17)4(11,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,3-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    0.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    1.7414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.2936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.2239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.9205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -1.1444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    1.8907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.3732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -2.5872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -1.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -1.0697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    3.4828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412    2.8360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    2.8360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    1.9653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -0.7712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    0.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787   -0.7836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    1.8285   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,3-dimethylhexanoic acid

>  <INPUT>
DTXSID60896567

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896567

>  <PREFERRED_NAME>
Perfluoro-3,3-dimethylhexanoic acid

>  <CASRN>
1812247-20-3

>  <INCHIKEY>
QTNXQUUMDZPDRJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,5,5,6,6,6-Nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(6(15,16)17,7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,4,4-trimethylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.2939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.0270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.5526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.3452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.3964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -2.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -3.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -0.9974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -2.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -2.1834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.5391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.6874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -3.5177   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -2.1026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -3.2347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -5.3912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -4.4477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -4.5286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    0.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.4582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,4,4-trimethylpentanoic acid

>  <INPUT>
DTXSID40896585

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896585

>  <PREFERRED_NAME>
Perfluoro-3,4,4-trimethylpentanoic acid

>  <CASRN>
1882109-75-2

>  <INCHIKEY>
ZOUAOKCYZHRSAC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,5,5,5-Hexafluoro-3,4,4-tris(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)4(11,8(21,22)23)3(5(12,13)14,6(15,16)17)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,4-dimethylhexane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    1.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.1074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    3.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    3.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    4.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    4.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    4.7340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.2148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    4.8068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    5.9963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    3.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    6.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    6.2877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    7.7685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    6.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    7.5501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    5.1709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    7.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    7.8414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    9.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   10.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    9.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    9.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,4-dimethylhexane

>  <INPUT>
DTXSID90880151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880151

>  <PREFERRED_NAME>
Perfluoro-3,4-dimethylhexane

>  <CASRN>
1735-48-4

>  <INCHIKEY>
AILNJPONTDNFHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,4,5,5,6,6,6-Dodecafluoro-3,4-bis(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1/C8F18/c9-1(5(15,16)17,3(11,12)7(21,22)23)2(10,6(18,19)20)4(13,14)8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18

>  <AVERAGE_MASS>
438.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
437.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,4-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.0733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.3447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.6381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    0.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.9779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    0.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    1.1491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    1.7848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -1.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    3.3495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    2.7138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    1.8581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.1246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -1.1246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -2.6160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8969   -1.0513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    0.4401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056   -2.5427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.5427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   -3.3984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -4.0340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -4.7431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -4.7431   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,4-dimethylhexanoic acid

>  <INPUT>
DTXSID50896591

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896591

>  <PREFERRED_NAME>
Perfluoro-3,4-dimethylhexanoic acid

>  <CASRN>
1882109-81-0

>  <INCHIKEY>
NIYNIRHIBYCSLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,5,5,6,6,6-Nonafluoro-3,4-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,6(15,16)17)4(12,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,5-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.7876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    3.1503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    3.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    4.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    3.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    6.3006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    5.6607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    4.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    4.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    2.0920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    3.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    4.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    1.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    3.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    4.9470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    2.2397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    3.4457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    2.2274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    4.8116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,5-dimethylhexanoic acid

>  <INPUT>
DTXSID30896599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896599

>  <PREFERRED_NAME>
Perfluoro-3,5-dimethylhexanoic acid

>  <CASRN>
1144512-35-5

>  <INCHIKEY>
RCVKPKVLBNNSMW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,6,6,6-Nonafluoro-3,5-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,6(15,16)17)5(13,14)4(12,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6,9-trioxadecanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.2117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.4234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -2.3499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -3.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.7099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -3.6962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787   -2.2031   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -3.4147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4328   -2.6192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626   -4.1124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698   -4.6264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284   -3.8309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581   -5.3363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6654   -5.8381   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2320   -5.7647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3054   -4.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3054   -7.1844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7986   -5.6912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5941   -4.3327   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5941   -6.9029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6,9-trioxadecanoic acid

>  <INPUT>
DTXSID80380837

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80380837

>  <PREFERRED_NAME>
Perfluoro-3,6,9-trioxadecanoic acid

>  <CASRN>
151772-59-7

>  <INCHIKEY>
GNQWOKPKDHCUSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O5/c8-2(9,1(21)22)23-3(10,11)4(12,13)24-5(14,15)6(16,17)25-7(18,19)20/h(H,21,22)

>  <MOLECULAR_FORMULA>
C7HF13O5

>  <AVERAGE_MASS>
412.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
411.961639251

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6,9-trioxatridecanoic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -2.8581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.3551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.3551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.0123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    0.0123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -2.5748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.8131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -0.6899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.6776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    2.7473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    2.8212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    4.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    1.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    2.8951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    4.4720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    1.4660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    2.9690   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    4.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    5.1372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    3.6343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781    5.7039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106    6.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    5.0017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926    7.0714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    7.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    6.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    8.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093    9.8063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    9.2396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267    7.7367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6,9-trioxatridecanoic acid

>  <INPUT>
DTXSID50375114

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50375114

>  <PREFERRED_NAME>
Perfluoro-3,6,9-trioxatridecanoic acid

>  <CASRN>
330562-41-9

>  <INCHIKEY>
GDQLSTSWOFAQNO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)

>  <MOLECULAR_FORMULA>
C10HF19O5

>  <AVERAGE_MASS>
562.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
561.952058229

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6-dimethyl-1,4-dioxan-2-one
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.1697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.7041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -3.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.9685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.1445   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.9685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -4.3140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -2.6035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -4.6662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    2.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    2.3646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.2515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -3.3204   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -5.7479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -3.8487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -5.9114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6-dimethyl-1,4-dioxan-2-one

>  <INPUT>
DTXSID70880210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880210

>  <PREFERRED_NAME>
Perfluoro-3,6-dimethyl-1,4-dioxan-2-one

>  <CASRN>
7309-84-4

>  <INCHIKEY>
CWRPQPNYDDMAMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,5,5,6-Tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one

>  <SMILES>
FC(F)(F)C1(F)OC(F)(F)C(F)(OC1=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6F10O3/c7-2(4(9,10)11)1(17)18-3(8,5(12,13)14)6(15,16)19-2

>  <MOLECULAR_FORMULA>
C6F10O3

>  <AVERAGE_MASS>
310.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
309.96877549

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6-dioxa-4-methyl-7-octene-1-sulfonic acid
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.2186   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.4447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.4648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.0628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.9723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -2.3869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -3.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -3.3542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -3.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -2.0980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -5.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -3.0904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -6.5200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -5.2009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -5.8039   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -1.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -4.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -2.6381   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -1.2814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.2136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9194   -1.2060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5853    0.1759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -2.4120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6-dioxa-4-methyl-7-octene-1-sulfonic acid

>  <INPUT>
DTXSID30892354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30892354

>  <PREFERRED_NAME>
Perfluoro-3,6-dioxa-4-methyl-7-octene-1-sulfonic acid

>  <CASRN>
29311-67-9

>  <INCHIKEY>
AUUAIQGEFIEHRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)

>  <MOLECULAR_FORMULA>
C7HF13O5S

>  <AVERAGE_MASS>
444.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
443.933710425

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6-dioxadecanoic acid
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -2.8805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.3657   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -1.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.0124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.0124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -2.5949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.6953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.3906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    2.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.6829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.7687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    2.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    4.4324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.4030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    2.9177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    4.5069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    1.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    2.9922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    4.5814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    1.5520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    3.0667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024    3.1412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877    4.6559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877    1.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6-dioxadecanoic acid

>  <INPUT>
DTXSID50381073

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50381073

>  <PREFERRED_NAME>
Perfluoro-3,6-dioxadecanoic acid

>  <CASRN>
137780-69-9

>  <INCHIKEY>
PPSAKBBLKCJDCR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O4/c9-2(10,1(24)25)26-7(20,21)8(22,23)27-6(18,19)4(13,14)3(11,12)5(15,16)17/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O4

>  <AVERAGE_MASS>
446.068

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
445.963530957

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6-dioxaheptanoic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    1.6351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.3423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    0.1464   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -1.0616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -0.2685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.7571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -2.2697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -1.4765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -2.9774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -3.4777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0652   -3.4045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -1.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -4.8200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6271   -3.3313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4203   -1.9768   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4203   -4.5393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6-dioxaheptanoic acid

>  <INPUT>
DTXSID30382063

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382063

>  <PREFERRED_NAME>
Perfluoro-3,6-dioxaheptanoic acid

>  <CASRN>
151772-58-6

>  <INCHIKEY>
PPWRLPJIHGWGFH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HF9O4

>  <AVERAGE_MASS>
296.045

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.973111979

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,6-dioxaoctanoic acid
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -2.4333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.3795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -1.8864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.0492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -3.2928   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.0492   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.3014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -2.2659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -1.7190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.3684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396   -2.3887   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.5515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4274   -2.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -0.2009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9409   -0.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2915    0.1228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7780   -1.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2823    0.6362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,6-dioxaoctanoic acid

>  <INPUT>
DTXSID20880982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20880982

>  <PREFERRED_NAME>
Perfluoro-3,6-dioxaoctanoic acid

>  <CASRN>
80153-82-8

>  <INCHIKEY>
HDLFODOGTBJVKF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethoxy]acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)

>  <MOLECULAR_FORMULA>
C6HF11O4

>  <AVERAGE_MASS>
346.052

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
345.969918305

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3,7-dimethyloctanoic acid
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.2239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.1484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -2.4479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -1.0756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -3.3257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.1649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -4.2034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.7199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -4.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -4.5743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -1.7926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -3.8696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -5.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -2.4973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241   -4.5743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -3.0166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -5.7983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -5.2790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -6.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080   -4.2529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000   -6.5030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196   -3.2268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7916   -4.7103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302   -3.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953   -7.7269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723   -5.6994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7160   -7.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0113   -8.9509   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2984   -7.6527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3,7-dimethyloctanoic acid

>  <INPUT>
DTXSID40379808

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40379808

>  <PREFERRED_NAME>
Perfluoro-3,7-dimethyloctanoic acid

>  <CASRN>
172155-07-6

>  <INCHIKEY>
KZUSAXRVIONPJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,5,6,6,7,8,8,8-Tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)

>  <MOLECULAR_FORMULA>
C10HF19O2

>  <AVERAGE_MASS>
514.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.967314369

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-(1H-perfluoroethoxy)propane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    1.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.6253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    3.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    3.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    4.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    4.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    4.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    6.2102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    6.9986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    6.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   10.1036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    8.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    8.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-(1H-perfluoroethoxy)propane

>  <INPUT>
DTXSID8052017

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8052017

>  <PREFERRED_NAME>
Perfluoro-3-(1H-perfluoroethoxy)propane

>  <CASRN>
3330-15-2

>  <INCHIKEY>
CUTPKDUMZWIJKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane

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

>  <INCHI_STRING>
InChI=1/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H

>  <MOLECULAR_FORMULA>
C5HF11O

>  <AVERAGE_MASS>
286.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
56

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.985174445

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-(2-propyl)pentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.6231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    1.6231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.1008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    3.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    3.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    4.6512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    4.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    4.7238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    6.2015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    6.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    3.6095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    4.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    7.1221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    6.2742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    7.7519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    3.5974   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    6.1410   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    6.3469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    5.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    7.8246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    9.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    8.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    7.8246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-(2-propyl)pentanoic acid

>  <INPUT>
DTXSID70896578

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896578

>  <PREFERRED_NAME>
Perfluoro-3-(2-propyl)pentanoic acid

>  <CASRN>
1882109-68-3

>  <INCHIKEY>
VMZZQFPAUSWERK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,5(13,14)8(21,22)23)4(12,6(15,16)17)7(18,19)20/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-ethoxypropanoic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -1.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -1.3595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.8673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -2.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -2.7931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.3009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -5.0054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -6.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -3.6335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -5.7098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -6.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -4.3380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -6.4143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -7.8479   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -5.6109   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-ethoxypropanoic acid

>  <INPUT>
DTXSID60892367

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60892367

>  <PREFERRED_NAME>
Perfluoro-3-ethoxypropanoic acid

>  <CASRN>
377-76-4

>  <INCHIKEY>
PCZBVJHXWDEHIZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-(pentafluoroethoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF9O3/c6-2(7,1(15)16)4(11,12)17-5(13,14)3(8,9)10/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HF9O3

>  <AVERAGE_MASS>
280.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.978197359

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-ethyl-2,4-dimethyl-2-pentene
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.9540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.9331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.1506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -0.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -3.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818    0.6276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.4812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    1.4812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    2.8118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -4.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -3.2386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -3.2386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -0.3264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3894    1.8327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    1.8829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -3.0880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -4.3934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5693    2.5356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873    3.1633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0923    1.0042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9584    2.5607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278    2.9373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    1.4561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-ethyl-2,4-dimethyl-2-pentene

>  <INPUT>
DTXSID00880248

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880248

>  <PREFERRED_NAME>
Perfluoro-3-ethyl-2,4-dimethyl-2-pentene

>  <CASRN>
30320-26-4

>  <INCHIKEY>
KJIGYKCIAQBHEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,4,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-2-ene

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

>  <INCHI_STRING>
InChI=1S/C9F18/c10-3(7(19,20)21,8(22,23)24)1(4(11,12)9(25,26)27)2(5(13,14)15)6(16,17)18

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-ethyl-2-methylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -1.3622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    0.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.2879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.2229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.2136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    1.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    0.2972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.7491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    2.7491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    3.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    1.8823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.1393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    0.3715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    4.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    3.4674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    3.4674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.8575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   -1.8575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    0.4458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -1.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081    1.9566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-ethyl-2-methylpentanoic acid

>  <INPUT>
DTXSID50896576

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896576

>  <PREFERRED_NAME>
Perfluoro-3-ethyl-2-methylpentanoic acid

>  <CASRN>
1882109-66-1

>  <INCHIKEY>
ACAHRYLWSNWTFN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,4,5,5,5-Heptafluoro-3-(pentafluoroethyl)-2-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(1(24)25,6(15,16)17)3(10,4(11,12)7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-ethyl-3-methylpentanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.6599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.3626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    1.7342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.9910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.2230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -2.6509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734    1.8829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405   -0.8423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    0.3716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    2.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    2.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    3.3941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -0.8547   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    1.7466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    4.9797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    3.4684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    3.4684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-ethyl-3-methylpentanoic acid

>  <INPUT>
DTXSID10896577

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896577

>  <PREFERRED_NAME>
Perfluoro-3-ethyl-3-methylpentanoic acid

>  <CASRN>
1882109-67-2

>  <INCHIKEY>
BRACVULZXKBSDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,4,4,5,5,5-Heptafluoro-3-(pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(6(15,16)17,4(11,12)7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-ethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.1737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.4199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    2.9764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.3829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    2.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    3.1246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.1856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    3.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    1.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134    4.0139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    4.5820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    5.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    2.7912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    4.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    3.8657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    5.3848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    5.9529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.3851   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    4.0880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    7.3238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    5.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    6.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-ethylhexanoic acid

>  <INPUT>
DTXSID20896588

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896588

>  <PREFERRED_NAME>
Perfluoro-3-ethylhexanoic acid

>  <CASRN>
1882109-78-5

>  <INCHIKEY>
WWMBSMIBXPWLPT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,5,6,6,6-Decafluoro-3-(pentafluoroethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,5(14,15)7(18,19)20)4(12,13)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methoxypropanoic acid
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.0759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.3913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.1518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -1.1004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.8340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.2783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -2.3525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -3.0861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -1.5304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -3.6047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -4.8568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -3.5288   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methoxypropanoic acid

>  <INPUT>
DTXSID70191136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70191136

>  <PREFERRED_NAME>
Perfluoro-3-methoxypropanoic acid

>  <CASRN>
377-73-1

>  <INCHIKEY>
AGIMOOYNBDLMJV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-(trifluoromethoxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)

>  <MOLECULAR_FORMULA>
C4HF7O3

>  <AVERAGE_MASS>
230.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
229.981391033

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methoxypropanoic anhydride
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.3818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    2.7635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.7254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    2.2454   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.5775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    0.3339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.9593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.2648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -1.1860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    1.1169   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.4606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.9903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106    1.3127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    0.0691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585    2.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    2.1648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3136    3.5465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    3.0284   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    2.3605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238    1.1169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3783    3.7423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310    1.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methoxypropanoic anhydride

>  <INPUT>
DTXSID60897579

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897579

>  <PREFERRED_NAME>
Perfluoro-3-methoxypropanoic anhydride

>  <CASRN>
42566-65-4

>  <INCHIKEY>
LVZMACBMANBCFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-(trifluoromethoxy)propanoic anhydride

>  <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F14O5/c9-3(10,5(13,14)26-7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)27-8(20,21)22

>  <MOLECULAR_FORMULA>
C8F14O5

>  <AVERAGE_MASS>
442.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
441.952217382

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methyl-2-(2-propyl)butanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.7827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    1.6388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    3.1309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    3.2043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.6963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    6.1884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    5.6258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.7856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    4.7697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    3.2777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    5.5647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    5.5647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    4.8431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    3.3510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    1.8590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085    3.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    1.9323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    4.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    0.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    1.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    1.0762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methyl-2-(2-propyl)butanoic acid

>  <INPUT>
DTXSID50896571

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896571

>  <PREFERRED_NAME>
Perfluoro-3-methyl-2-(2-propyl)butanoic acid

>  <CASRN>
1882109-61-6

>  <INCHIKEY>
GFNPDTZZIUOUQV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,4,4-Pentafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(trifluoromethyl)butanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(1(24)25,3(10,5(12,13)14)6(15,16)17)4(11,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methylbutyl iodide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -0.6991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.6630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.3982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.1446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -2.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -2.0973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -3.3148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -3.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -1.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -4.5322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -2.5313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -4.5322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -0.0723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -1.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methylbutyl iodide

>  <INPUT>
DTXSID70379876

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70379876

>  <PREFERRED_NAME>
Perfluoro-3-methylbutyl iodide

>  <CASRN>
1514-90-5

>  <INCHIKEY>
UMPRKACBONFPEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4-Octafluoro-4-iodo-2-(trifluoromethyl)butane

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

>  <INCHI_STRING>
InChI=1S/C5F11I/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17

>  <MOLECULAR_FORMULA>
C5F11I

>  <AVERAGE_MASS>
395.942

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
395.8869

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methylheptane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -2.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.2490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -1.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    1.0792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.5811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.4981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.9093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8147    1.4112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    2.7394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    2.2206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730    1.1414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    4.8770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    3.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    4.2959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844    5.7071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    6.2051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012    1.9715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8900    4.3789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7993    3.8808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182    5.2090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6294    2.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275    4.7109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methylheptane

>  <INPUT>
DTXSID20893355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20893355

>  <PREFERRED_NAME>
Perfluoro-3-methylheptane

>  <CASRN>
153273-33-7

>  <INCHIKEY>
XLTINEVRECWPSA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,6,6,7,7,7-Pentadecafluoro-5-(trifluoromethyl)heptane

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

>  <INCHI_STRING>
InChI=1/C8F18/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18

>  <AVERAGE_MASS>
438.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
437.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-methylheptanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.3302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.6205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.2577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    1.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.2177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -1.1851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163    1.7656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    0.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -1.1126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    1.5479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396    0.3628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -1.0400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122    1.9107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875    0.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8847    3.4586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    1.9833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3601    1.9833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3601   -0.9674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2066    1.6930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354    0.5079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6215    1.8502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6215   -0.6893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-methylheptanoic acid

>  <INPUT>
DTXSID90896595

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896595

>  <PREFERRED_NAME>
Perfluoro-3-methylheptanoic acid

>  <CASRN>
705240-04-6

>  <INCHIKEY>
FUGOJSZHPNUCLK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,4,4,5,5,6,6,7,7,7-Dodecafluoro-3-(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-oxanonane-1-sulfonic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -1.2017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.7040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    1.3352   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    0.7890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    2.1241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.4127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.5779   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.3669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    3.9205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    3.9934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    3.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    5.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    5.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    5.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    7.0036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    8.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    8.6301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    8.6301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   10.1109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   10.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   10.1837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   11.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   11.7374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   11.7374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   13.2182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-oxanonane-1-sulfonic acid

>  <INPUT>
DTXSID60904575

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60904575

>  <PREFERRED_NAME>
Perfluoro-3-oxanonane-1-sulfonic acid

>  <CASRN>
754925-54-7

>  <INCHIKEY>
VFIFNBRMFPEUOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-[(tridecafluorohexyl)oxy]ethane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF17O4S/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)

>  <MOLECULAR_FORMULA>
C8HF17O4S

>  <AVERAGE_MASS>
516.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
515.932408457

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-oxapent-4-enesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.7120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.3864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.2365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.8119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    2.1983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    1.6238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    3.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    0.3872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    2.4356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    1.7112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    0.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    2.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    1.7986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    4.1218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-oxapent-4-enesulfonyl fluoride

>  <INPUT>
DTXSID80880246

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880246

>  <PREFERRED_NAME>
Perfluoro-3-oxapent-4-enesulfonyl fluoride

>  <CASRN>
29514-94-1

>  <INCHIKEY>
VQUGQIYAVYQSAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-[(trifluoroethenyl)oxy]ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4F8O3S/c5-1(6)2(7)15-3(8,9)4(10,11)16(12,13)14

>  <MOLECULAR_FORMULA>
C4F8O3S

>  <AVERAGE_MASS>
280.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
279.944040338

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-3-{[1-(ethenyloxy)propan-2-yl]oxy}propanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.1280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -2.1280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -3.5467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.3331   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -2.0424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -3.2532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.6849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -2.7518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -3.9625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985   -1.3942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985   -3.9625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -0.5993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -5.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -3.1676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891   -5.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589    0.7583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4510   -1.8100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0136    0.1957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164    1.5532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8085   -1.0151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3711    0.9906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7286    0.2813   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4445    2.5561   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-3-{[1-(ethenyloxy)propan-2-yl]oxy}propanoic acid

>  <INPUT>
DTXSID00880940

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00880940

>  <PREFERRED_NAME>
Perfluoro-3-{[1-(ethenyloxy)propan-2-yl]oxy}propanoic acid

>  <CASRN>
69087-46-3

>  <INCHIKEY>
OHNPEJVXZTXULX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

>  <INCHI_STRING>
InChI=1/C8HF13O4/c9-1(10)2(11)24-8(20,21)5(14,6(15,16)17)25-7(18,19)4(12,13)3(22)23/h(H,22,23)

>  <MOLECULAR_FORMULA>
C8HF13O4

>  <AVERAGE_MASS>
408.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.966724631

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4,4-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.2632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    0.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -1.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.7733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    0.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097   -2.5992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    3.3279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    2.6963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.6963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -1.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    0.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8461   -1.0445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8461    1.9190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3279    0.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174    1.7854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174   -0.7652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4,4-dimethylhexanoic acid

>  <INPUT>
DTXSID40896601

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896601

>  <PREFERRED_NAME>
Perfluoro-4,4-dimethylhexanoic acid

>  <CASRN>
1192593-79-5

>  <INCHIKEY>
UDFRHYDOIIBODA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,5,5,6,6,6-Nonafluoro-4,4-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4,5-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.3669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.3669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.1491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.6462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -1.2924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.7397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -2.7339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -2.0877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -1.2178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.8143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    3.3303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.8143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    4.9210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    4.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    3.4049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    3.4049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.3728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.8889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    3.4795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    0.4474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    1.9634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    0.7332   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    3.3428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4,5-dimethylhexanoic acid

>  <INPUT>
DTXSID80896600

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896600

>  <PREFERRED_NAME>
Perfluoro-4,5-dimethylhexanoic acid

>  <CASRN>
1144512-36-6

>  <INCHIKEY>
YQPBELLZGQBWJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,5,6,6,6-Nonafluoro-4,5-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)5(13,14)3(11,6(15,16)17)4(12,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-ethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -1.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.6155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.2538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    1.6878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    0.2170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -1.1815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.7602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726    0.2893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    2.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    2.6764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    3.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -1.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449    1.8325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157    0.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    4.8465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    3.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    3.3756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -1.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881    1.9048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2589    0.4340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0425    1.7722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0425   -0.7595   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-ethylhexanoic acid

>  <INPUT>
DTXSID80896589

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896589

>  <PREFERRED_NAME>
Perfluoro-4-ethylhexanoic acid

>  <CASRN>
1882109-79-6

>  <INCHIKEY>
FLDAOAOUZFAVRT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,5,5,6,6,6-Decafluoro-4-(pentafluoroethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,5(14,15)7(18,19)20)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-isopropoxybutanoic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.2964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.8850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    3.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.8421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    3.6897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    4.5249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    4.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    5.9958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    5.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    4.5498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    5.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    5.9958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    3.8767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    5.1357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    2.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2977    3.0914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    4.1759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    1.7950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    2.3559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    0.9723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650    2.9792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-isopropoxybutanoic acid

>  <INPUT>
DTXSID60663110

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60663110

>  <PREFERRED_NAME>
Perfluoro-4-isopropoxybutanoic acid

>  <CASRN>
801212-59-9

>  <INCHIKEY>
HFUCGDPRBKRBFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4-Hexafluoro-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O3/c8-2(9,1(21)22)3(10,11)7(19,20)23-4(12,5(13,14)15)6(16,17)18/h(H,21,22)

>  <MOLECULAR_FORMULA>
C7HF13O3

>  <AVERAGE_MASS>
380.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.971810011

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-methyl-2-pentene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    1.3550   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.4283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    2.7100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    2.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.2197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    4.0650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    3.5035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.9888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -0.4883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.0132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -1.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -1.6968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    0.8667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717    1.8067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    2.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102   -0.1953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-methyl-2-pentene

>  <INPUT>
DTXSID30880175

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880175

>  <PREFERRED_NAME>
Perfluoro-4-methyl-2-pentene

>  <CASRN>
2070-70-4

>  <INCHIKEY>
SAPOZTRFWJZUFT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-2-ene

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

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-methyl-3,6-dioxaoctane-sulfonyl fluoride
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.8074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3965   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -1.2656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.6764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.7201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -1.9421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.0327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.6294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -2.0512   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -3.3168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -4.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -4.5824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -2.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -5.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -3.7750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -5.8480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -1.1129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -3.7750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045   -1.7020   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -2.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -0.9929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -3.6550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357   -3.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013   -3.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2122   -1.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -4.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-methyl-3,6-dioxaoctane-sulfonyl fluoride

>  <INPUT>
DTXSID80564034

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80564034

>  <PREFERRED_NAME>
Perfluoro-4-methyl-3,6-dioxaoctane-sulfonyl fluoride

>  <CASRN>
27744-59-8

>  <INCHIKEY>
VQUXEUQKVBTRLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2-Tetrafluoro-2-{[1,1,1,2,3,3-hexafluoro-3-(pentafluoroethoxy)propan-2-yl]oxy}ethane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C7F16O4S/c8-1(2(9,10)11,4(15,16)27-5(17,18)3(12,13)14)26-6(19,20)7(21,22)28(23,24)25

>  <MOLECULAR_FORMULA>
C7F16O4S

>  <AVERAGE_MASS>
484.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
483.926180262

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-methylheptanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.5624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    3.1247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    1.6418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    1.6418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    3.2042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.2383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    1.7212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    3.2836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.3178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.8007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    3.3498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.8801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.7282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.7679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -1.2976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    3.4292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    0.4767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.9596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    3.5087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453    0.5561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    2.0390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    3.4160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    0.8209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-methylheptanoic acid

>  <INPUT>
DTXSID10896597

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896597

>  <PREFERRED_NAME>
Perfluoro-4-methylheptanoic acid

>  <CASRN>
1144512-18-4

>  <INCHIKEY>
RGXLMLZPWKONOH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,5,5,6,6,7,7,7-Dodecafluoro-4-(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-methylpent-2-enoyl chloride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.1991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    1.0073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    2.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    3.8612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    2.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    4.3409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    5.6959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    3.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    5.1323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    2.5661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    5.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    3.4295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    3.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    6.4873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    5.9237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  3  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-methylpent-2-enoyl chloride

>  <INPUT>
DTXSID60897493

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897493

>  <PREFERRED_NAME>
Perfluoro-4-methylpent-2-enoyl chloride

>  <CASRN>
207671-78-1

>  <INCHIKEY>
PYVIQEVVGYYAJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,5,5-Hexafluoro-4-(trifluoromethyl)pent-2-enoyl chloride

>  <SMILES>
FC(C(Cl)=O)=C(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6ClF9O/c7-3(17)1(8)2(9)4(10,5(11,12)13)6(14,15)16

>  <MOLECULAR_FORMULA>
C6ClF9O

>  <AVERAGE_MASS>
294.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
293.9493958

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-methylpent-2-enoyl fluoride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.1991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    1.0073   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    2.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    3.8612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    2.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    4.3409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    5.6959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    3.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    5.1323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    2.5661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    5.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    3.4295   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    3.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    6.4873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    5.9237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  3  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-methylpent-2-enoyl fluoride

>  <INPUT>
DTXSID40897491

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40897491

>  <PREFERRED_NAME>
Perfluoro-4-methylpent-2-enoyl fluoride

>  <CASRN>
88022-48-4

>  <INCHIKEY>
ZDDYAQBRMKIGMY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,4,5,5,5-Hexafluoro-4-(trifluoromethyl)pent-2-enoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C6F10O/c7-1(3(9)17)2(8)4(10,5(11,12)13)6(14,15)16

>  <MOLECULAR_FORMULA>
C6F10O

>  <AVERAGE_MASS>
278.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-4-octen
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.8012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.4547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.9881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    3.7893   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    1.1476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    3.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    2.5334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    3.3346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    2.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    4.1357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    5.5215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    4.9369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    5.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    3.6810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    6.3227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-4-octen

>  <INPUT>
DTXSID30709115

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30709115

>  <PREFERRED_NAME>
Perfluoro-4-octen

>  <CASRN>
3910-82-5

>  <INCHIKEY>
NIJFGUAYRFPTBD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooct-4-ene

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

>  <INCHI_STRING>
InChI=1S/C8H2F14/c9-3(10,5(13,14)7(17,18)19)1-2-4(11,12)6(15,16)8(20,21)22/h1-2H

>  <MOLECULAR_FORMULA>
C8H2F14

>  <AVERAGE_MASS>
364.082

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.993294346

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    1.8432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.0310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    2.6487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    2.8501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -1.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.9603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    4.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    2.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    4.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    3.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    2.8191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    3.0359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    5.2664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    4.8327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.7038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181   -0.2943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -2.1221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    4.2751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    5.6072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    6.7534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    3.8259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    4.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    6.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    7.1097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    8.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    7.3265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    6.1648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    8.3023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    8.5037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    8.6431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    9.1543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    8.6276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    9.7119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 11 13  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl

>  <INPUT>
DTXSID80893316

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893316

>  <PREFERRED_NAME>
Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl

>  <CASRN>
105462-77-9

>  <INCHIKEY>
FDFOVWJGNPGGIZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1',2,2,2',2',3,3,3',3',4,4,4',4',5,5',6,6,6',6'-Icosafluoro-5,5'-bis(trifluoromethyl)-1,1'-bi(cyclohexane)

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1(5(19,20)3(17,13(35,36)37)9(27,28)11(31,32)7(1,23)24)2(16)6(21,22)4(18,14(38,39)40)10(29,30)12(33,34)8(2,25)26

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5,5-dimethylhexanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.3360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    0.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -2.6721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -2.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -2.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    3.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    2.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    2.6235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -1.1903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.7733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    0.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -1.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.8461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    0.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8461   -1.0445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8461    1.9190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3279    0.4372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174    1.7854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174   -0.7652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5,5-dimethylhexanoic acid

>  <INPUT>
DTXSID70896598

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896598

>  <PREFERRED_NAME>
Perfluoro-5,5-dimethylhexanoic acid

>  <CASRN>
1144512-34-4

>  <INCHIKEY>
GTHPUDUCLLCPLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,6,6,6-Nonafluoro-5,5-bis(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5,6-dimethyl-4,7-dioxadecane
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.0547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -1.5553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.3419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -1.5910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    1.0190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -2.1273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.3765   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.5363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.8234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.0905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295   -1.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    2.0380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    2.6815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    2.1631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    0.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -0.2682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   -2.3061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   -0.7329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -2.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -3.3966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -2.9497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   -1.8413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    0.9475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    0.2145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345   -1.1084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    1.8949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680   -0.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    2.0022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3015    0.4648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9965   -1.9665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5,6-dimethyl-4,7-dioxadecane

>  <INPUT>
DTXSID80880185

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880185

>  <PREFERRED_NAME>
Perfluoro-5,6-dimethyl-4,7-dioxadecane

>  <CASRN>
2501-01-1

>  <INCHIKEY>
NJTNZAQULGOGAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,4-Octafluoro-2,3-bis(heptafluoropropoxy)butane

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

>  <INCHI_STRING>
InChI=1/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22

>  <MOLECULAR_FORMULA>
C10F22O2

>  <AVERAGE_MASS>
570.073

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
569.954698826

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5,8,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane
Actelion Java MolfileCreator 1.0

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.0279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    2.0558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    2.2516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.0367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.9178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    0.9789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -1.1135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.0857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -1.9946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.8233   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -3.2427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230   -4.6622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -3.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -2.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.8722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -4.8457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -3.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631   -1.3338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893   -4.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1007   -2.5575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -3.6343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0395   -4.5031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1443   -2.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1443   -4.7111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797   -1.3950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3679   -3.2917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1721   -1.1992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9083   -5.4209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9396   -5.9348   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6983   -4.3685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299   -7.1585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4937   -2.9858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0532   -5.7757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2646   -4.0137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9940   -6.3631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6127   -7.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5202   -8.3944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -7.5990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9029   -9.1041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -9.6303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2333  -10.5236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1932  -10.3400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -8.8349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130  -10.8662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9974  -11.2211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6161   -9.7282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0287  -11.7473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7928  -12.4448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4115  -10.9519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8241  -12.9832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6004  -13.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2069  -12.1878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6195  -14.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5,8,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane

>  <INPUT>
DTXSID40896621

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896621

>  <PREFERRED_NAME>
Perfluoro-5,8,9,12-tetramethyl-4,7,10,13-tetraoxahexadecane

>  <CASRN>
61098-00-8

>  <INCHIKEY>
RBZLEAJAUHBDRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,5,6,6,8,9,11,11,12,14,14,15,15,16,16,16-Docosafluoro-5,8,9,12-tetrakis(trifluoromethyl)-4,7,10,13-tetraoxahexadecane

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

>  <INCHI_STRING>
InChI=1/C16F34O4/c17-1(18,7(25,26)27)13(43,44)53-5(23,11(37,38)39)15(47,48)51-3(21,9(31,32)33)4(22,10(34,35)36)52-16(49,50)6(24,12(40,41)42)54-14(45,46)2(19,20)8(28,29)30

>  <MOLECULAR_FORMULA>
C16F34O4

>  <AVERAGE_MASS>
902.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
901.925366022

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5-(pentafluoroethyl)oxolane
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.3886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    1.8700   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    2.7928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -0.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    0.2186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    1.9428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.9464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    3.9464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    1.7121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    3.0843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    4.9907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    3.0478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    5.1000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    6.2535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    6.1442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    4.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5-(pentafluoroethyl)oxolane

>  <INPUT>
DTXSID30870516

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30870516

>  <PREFERRED_NAME>
Perfluoro-5-(pentafluoroethyl)oxolane

>  <CASRN>
356-48-9

>  <INCHIKEY>
AJYRBQGTPUSTHS-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5-Heptafluoro-5-(pentafluoroethyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C6F12O/c7-1(8)2(9,10)6(17,18)19-4(1,13)3(11,12)5(14,15)16

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5-(trifluoromethyl)hexanoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.6451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.7857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    3.1428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    3.2164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    4.7142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    3.2164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    6.2856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    5.6472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    4.7878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    4.7878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    3.2901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    4.8615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    1.8660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    4.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.9397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    3.4374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    2.2221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    4.8001   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5-(trifluoromethyl)hexanoic acid

>  <INPUT>
DTXSID7065968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7065968

>  <PREFERRED_NAME>
Perfluoro-5-(trifluoromethyl)hexanoic acid

>  <CASRN>
15899-29-3

>  <INCHIKEY>
QTDMKZFMFHHSLJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,6,6,6-Decafluoro-5-(trifluoromethyl)hexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)4(11,12)5(13,14)3(10,6(15,16)17)7(18,19)20/h(H,21,22)

>  <MOLECULAR_FORMULA>
C7HF13O2

>  <AVERAGE_MASS>
364.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.976895391

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-5-methylheptanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.4092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -2.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.2656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.3961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.8053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    0.1696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.3831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -2.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    0.2871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -1.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.5005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    1.5918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    1.9441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -2.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    0.2088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.3439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -2.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    0.2349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -2.7400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    0.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   -1.3178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -2.5574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813    0.0130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-5-methylheptanoic acid

>  <INPUT>
DTXSID50896596

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896596

>  <PREFERRED_NAME>
Perfluoro-5-methylheptanoic acid

>  <CASRN>
909009-42-3

>  <INCHIKEY>
HDWNCRCOUUAYQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,6,6,7,7,7-Dodecafluoro-5-(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-6-(trifluoromethyl)heptanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.1480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.7388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.5174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    3.7628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    3.5407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    4.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    3.3063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    4.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    5.0952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.3193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    4.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    3.1213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    5.7120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    5.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    3.9232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    6.5139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.9464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    4.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    7.3158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    6.7483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    8.3275   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    6.0451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-6-(trifluoromethyl)heptanoic acid

>  <INPUT>
DTXSID50562865

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50562865

>  <PREFERRED_NAME>
Perfluoro-6-(trifluoromethyl)heptanoic acid

>  <CASRN>
15166-06-0

>  <INCHIKEY>
KPBOPOXIOBBZTR-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-(trifluoromethyl)heptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-6-methylheptanecarboxylic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.6512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.7886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    3.1545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    3.2284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    4.7317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    3.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957    6.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    5.6682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    4.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    4.8056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    3.3023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    4.8796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.8730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    3.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    4.9535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    1.9469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    3.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.0208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    3.5241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    5.1014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    2.0948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    3.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.3782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    4.9658   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-6-methylheptanecarboxylic acid

>  <INPUT>
DTXSID2065969

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2065969

>  <PREFERRED_NAME>
Perfluoro-6-methylheptanecarboxylic acid

>  <CASRN>
15899-31-7

>  <INCHIKEY>
WIXVASFEKZIRFM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(13,14)6(17,18)7(19,20)5(15,16)3(12,8(21,22)23)9(24,25)26/h(H,27,28)

>  <MOLECULAR_FORMULA>
C9HF17O2

>  <AVERAGE_MASS>
464.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.970508043

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-6-propyltetrahydro-2H-pyran
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -1.0776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.1469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.7879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -1.7879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -3.2329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.9838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -3.2329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -4.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -2.8900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -4.5799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -2.8900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -5.0085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -5.0085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -4.3105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.3225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -2.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -3.9676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -0.9797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.2042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -1.8614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -3.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.6368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-6-propyltetrahydro-2H-pyran

>  <INPUT>
DTXSID80880125

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880125

>  <PREFERRED_NAME>
Perfluoro-6-propyltetrahydro-2H-pyran

>  <CASRN>
335-35-3

>  <INCHIKEY>
KEDSBJOHAWJRQU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6-Nonafluoro-6-(heptafluoropropyl)oxane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C8F16O/c9-1(10)2(11,12)6(19,25-8(23,24)5(1,17)18)3(13,14)4(15,16)7(20,21)22

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-9-(trifluoromethyl)decanoic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.5810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    3.1619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    3.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    4.7429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    3.2360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    6.3239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    5.6816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    4.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    4.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    3.3101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    4.8911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.8774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    3.3843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    4.9652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    1.9515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    3.4584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    5.0393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    2.0256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    3.5325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414    5.1134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414    2.0997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    3.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    5.1875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    2.1738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8810    3.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    5.2617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    2.2479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3138    3.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0302    2.5320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0302    5.1258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-9-(trifluoromethyl)decanoic acid

>  <INPUT>
DTXSID7066063

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7066063

>  <PREFERRED_NAME>
Perfluoro-9-(trifluoromethyl)decanoic acid

>  <CASRN>
16486-94-5

>  <INCHIKEY>
FTUYMACVNWCLNM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Octadecafluoro-9-(trifluoromethyl)decanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)

>  <MOLECULAR_FORMULA>
C11HF21O2

>  <AVERAGE_MASS>
564.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
563.964120695

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-9-methyldecanoyl fluoride
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.2003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.4007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -2.5340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.0548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.4971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -2.4613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.9821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    0.5699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167   -2.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959   -0.9093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686    0.6426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686   -2.3158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5478   -0.8366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6206    0.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6206   -2.2430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0998   -0.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1725    0.7881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1725   -2.1703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6517   -0.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7245    0.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7245   -2.0976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2037   -0.6184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7556   -0.5456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2764   -2.0248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2764    0.9336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3491   -3.4313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7920   -2.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1609   -2.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3491    2.4855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1609    1.8551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6586    1.7096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-9-methyldecanoyl fluoride

>  <INPUT>
DTXSID5065930

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5065930

>  <PREFERRED_NAME>
Perfluoro-9-methyldecanoyl fluoride

>  <CASRN>
15720-98-6

>  <INCHIKEY>
YEONIHINJPEQCM-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Octadecafluoro-9-(trifluoromethyl)decanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C11F22O/c12-1(34)2(13,14)4(16,17)6(20,21)8(24,25)9(26,27)7(22,23)5(18,19)3(15,10(28,29)30)11(31,32)33

>  <MOLECULAR_FORMULA>
C11F22O

>  <AVERAGE_MASS>
566.085

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
565.959784206

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-N,N,N',N'-tetrakis(heptafluoropropyl)-1,6-hexanediamine
Actelion Java MolfileCreator 1.0

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.4366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    2.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    2.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.8185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.4176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    2.2551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.1838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.0524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    1.6203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.4343   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    0.3842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -1.8709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    1.8208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.8519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.2194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -1.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.7707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    2.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -0.0167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    2.0380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -3.2073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -3.2407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -5.4123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    3.4745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    0.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    2.8565   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -4.8109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -6.7653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -5.8132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -7.1663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -6.2141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990   -4.9780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -7.5672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848   -6.6150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857   -5.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834   -7.9681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378   -7.0159   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403   -5.9802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882   -8.4358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -4.6773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756   -7.0827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5428   -4.9445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -8.0850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -8.5861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -9.8557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072   -3.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781   -6.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453   -3.9089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584   -9.5049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182  -10.0060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7889  -11.2756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097   -2.6059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4806   -5.0114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478   -2.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088  -10.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685  -11.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9392  -12.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-N,N,N',N'-tetrakis(heptafluoropropyl)-1,6-hexanediamine

>  <INPUT>
DTXSID50893348

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893348

>  <PREFERRED_NAME>
Perfluoro-N,N,N',N'-tetrakis(heptafluoropropyl)-1,6-hexanediamine

>  <CASRN>
143356-32-5

>  <INCHIKEY>
AAPHNZCZOSOYTI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-N~1~,N~1~,N~6~,N~6~-tetrakis(heptafluoropropyl)hexane-1,6-diamine

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

>  <INCHI_STRING>
InChI=1S/C18F40N2/c19-1(20,3(23,24)13(47,48)59(15(51,52)5(27,28)9(35,36)37)16(53,54)6(29,30)10(38,39)40)2(21,22)4(25,26)14(49,50)60(17(55,56)7(31,32)11(41,42)43)18(57,58)8(33,34)12(44,45)46

>  <MOLECULAR_FORMULA>
C18F40N2

>  <AVERAGE_MASS>
1004.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1003.942274528

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-n-(1,2-13C2)octanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    0.0125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -2.6122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.2250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.8121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.2998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.3000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.7371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.2248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -2.6746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    0.3625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -1.1498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -2.5997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243    0.4374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -2.5247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    0.5249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989   -0.9999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239    0.5999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239   -2.4497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487   -0.9249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  ISO  2   2  13   4  13
M  END
>  <Molecule Name>
Perfluoro-n-(1,2-13C2)octanoic acid

>  <INPUT>
DTXSID80896968

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896968

>  <PREFERRED_NAME>
Perfluoro-n-(1,2-13C2)octanoic acid

>  <CASRN>
864071-08-9

>  <INCHIKEY>
SNGREZUHAYWORS-ZDOIIHCHSA-N

>  <IUPAC_NAME>
Pentadecafluoro(1,2-~13~C_2_)octanoic acid

>  <SMILES>
O[13C](=O)[13C](F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/i1+1,2+1

>  <MOLECULAR_FORMULA>
C6[13C]2HF15O2

>  <AVERAGE_MASS>
416.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.980411387

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro-p-ethylcyclohexylsulfonic acid
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.0521   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -0.1957   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.2111   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.3579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    2.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.1653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    0.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    2.2387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    3.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.9542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    2.2387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    3.7312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    3.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    5.0891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    4.5264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    4.7466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    5.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    5.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    6.7896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    6.0678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    7.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    8.9305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    8.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    7.0098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro-p-ethylcyclohexylsulfonic acid

>  <INPUT>
DTXSID70275965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70275965

>  <PREFERRED_NAME>
Perfluoro-p-ethylcyclohexylsulfonic acid

>  <CASRN>
646-83-3

>  <INCHIKEY>
ICKAEAFPESRWOT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,5,5,6,6-Decafluoro-4-(pentafluoroethyl)cyclohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O3S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)7(20,27(24,25)26)6(18,19)3(1,12)13/h(H,24,25,26)

>  <MOLECULAR_FORMULA>
C8HF15O3S

>  <AVERAGE_MASS>
462.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
461.940687511

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoro[(2-methoxyethoxy)methoxy]ethene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.5365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.8481   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    4.2346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    5.0466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    3.5226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    5.6212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    5.6961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    7.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    4.2471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    5.7711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    7.3700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    4.3221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202    5.8460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    4.6094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813    5.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    3.8974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567    3.3727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoro[(2-methoxyethoxy)methoxy]ethene

>  <INPUT>
DTXSID30893386

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893386

>  <PREFERRED_NAME>
Perfluoro[(2-methoxyethoxy)methoxy]ethene

>  <CASRN>
369371-47-1

>  <INCHIKEY>
LCVLVWQPMRAJQW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-{Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy}-1,2,2-trifluoroethene

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

>  <INCHI_STRING>
InChI=1S/C6F12O3/c7-1(8)2(9)19-6(17,18)21-4(12,13)3(10,11)20-5(14,15)16

>  <MOLECULAR_FORMULA>
C6F12O3

>  <AVERAGE_MASS>
348.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.965581816

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroadipoyl chloride
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -0.7134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.1653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.1001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.4894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.1390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    0.9137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    2.3029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.4881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    3.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    2.5407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.3017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    3.9300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    3.3543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    2.6409   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    4.9563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroadipoyl chloride

>  <INPUT>
DTXSID10379719

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10379719

>  <PREFERRED_NAME>
Perfluoroadipoyl chloride

>  <CASRN>
336-06-1

>  <INCHIKEY>
NGSYNEZFBAPQFK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluorohexanedioyl dichloride

>  <SMILES>
FC(F)(C(Cl)=O)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C6Cl2F8O2/c7-1(17)3(9,10)5(13,14)6(15,16)4(11,12)2(8)18

>  <MOLECULAR_FORMULA>
C6Cl2F8O2

>  <AVERAGE_MASS>
326.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.9147599

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobut-2-ene
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.4280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    2.7426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    2.7880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.2040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.5926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    2.0853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    4.1026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    1.0540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.4647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobut-2-ene

>  <INPUT>
DTXSID3059890

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059890

>  <PREFERRED_NAME>
Perfluorobut-2-ene

>  <CASRN>
360-89-4

>  <INCHIKEY>
WSJULBMCKQTTIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,4,4,4-Octafluorobut-2-ene

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

>  <INCHI_STRING>
InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12

>  <MOLECULAR_FORMULA>
C4F8

>  <AVERAGE_MASS>
200.031

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
199.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutane
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.3768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -2.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.8287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -4.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -5.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -5.7325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutane

>  <INPUT>
DTXSID5059876

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059876

>  <PREFERRED_NAME>
Perfluorobutane

>  <CASRN>
355-25-9

>  <INCHIKEY>
KAVGMUDTWQVPDF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Decafluorobutane

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

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

>  <MOLECULAR_FORMULA>
C4F10

>  <AVERAGE_MASS>
238.028

>  <NUMBER_OF_PUBMED_ARTICLES>
365

>  <PUBCHEM_DATA_SOURCES>
62

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
237.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutane-1-sulfinic acid
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.1116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4258   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.0846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.4620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.4862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.1692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    1.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    1.2929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -1.6554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1865   -0.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -0.4229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4160    1.2083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -1.7399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutane-1-sulfinic acid

>  <INPUT>
DTXSID00895519

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895519

>  <PREFERRED_NAME>
Perfluorobutane-1-sulfinic acid

>  <CASRN>
34642-43-8

>  <INCHIKEY>
TWIYDBQRYCWOAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfinic acid

>  <SMILES>
OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)

>  <MOLECULAR_FORMULA>
C4HF9O2S

>  <AVERAGE_MASS>
284.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
283.955353913

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutane-1-sulfonamidoethanol
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    1.3600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.2007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7964   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.6861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    3.1610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -0.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.6097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -2.1073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    4.7293   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -0.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -3.3080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -2.8180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -4.0309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995   -1.4580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7631   -3.5286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutane-1-sulfonamidoethanol

>  <INPUT>
DTXSID00881351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881351

>  <PREFERRED_NAME>
Perfluorobutane-1-sulfonamidoethanol

>  <CASRN>
34454-99-4

>  <INCHIKEY>
ASJXVGSUYQIIBC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(2-hydroxyethyl)butane-1-sulfonamide

>  <SMILES>
OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6F9NO3S/c7-3(8,5(11,12)13)4(9,10)6(14,15)20(18,19)16-1-2-17/h16-17H,1-2H2

>  <MOLECULAR_FORMULA>
C6H6F9NO3S

>  <AVERAGE_MASS>
343.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
342.992467698

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutane-N-(3-(dimethylamino)propyl)-1-sulfonamide sulfonamido amine
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.2215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    1.3560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.6388   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.8965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.1905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    2.2189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    1.7931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -0.4483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    3.1155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    0.6052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.3810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    4.0120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    1.5017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    3.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -0.2578   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119    4.4827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    4.9085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    2.3982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    0.5715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -1.6698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutane-N-(3-(dimethylamino)propyl)-1-sulfonamide sulfonamido amine

>  <INPUT>
DTXSID1071666

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071666

>  <PREFERRED_NAME>
Perfluorobutane-N-(3-(dimethylamino)propyl)-1-sulfonamide sulfonamido amine

>  <CASRN>
68555-77-1

>  <INCHIKEY>
XMRMVBVJGSKMEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C9H13F9N2O2S

>  <AVERAGE_MASS>
384.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
384.055402308

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanesulfinyl chloride
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.0681   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.1693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.4417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.2931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    0.7833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.8153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    4.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    5.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    3.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    5.5626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    6.4140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    4.9041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    6.9362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanesulfinyl chloride

>  <INPUT>
DTXSID00896965

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896965

>  <PREFERRED_NAME>
Perfluorobutanesulfinyl chloride

>  <CASRN>
41006-41-1

>  <INCHIKEY>
NZTIKPWWXCHFQI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfinyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)=O

>  <INCHI_STRING>
InChI=1/C4ClF9OS/c5-16(15)4(13,14)2(8,9)1(6,7)3(10,11)12

>  <MOLECULAR_FORMULA>
C4ClF9OS

>  <AVERAGE_MASS>
302.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.921467

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanesulfonamide
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.2392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.3674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.7906   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.6624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -1.9016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.3247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.5639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -1.9871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -2.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -3.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -1.2820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372   -3.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanesulfonamide

>  <INPUT>
DTXSID30880251

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880251

>  <PREFERRED_NAME>
Perfluorobutanesulfonamide

>  <CASRN>
30334-69-1

>  <INCHIKEY>
FUVKFLJWBHVMHX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonamide

>  <SMILES>
[H]N([H])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)

>  <MOLECULAR_FORMULA>
C4H2F9NO2S

>  <AVERAGE_MASS>
299.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
298.966252949

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanesulfonic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.5914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.4422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.0746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.3676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    1.6660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.1492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -1.2930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    1.7406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.2238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    1.8152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -1.2184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.2984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.1438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.8898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    0.3730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanesulfonic acid

>  <INPUT>
DTXSID5030030

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5030030

>  <PREFERRED_NAME>
Perfluorobutanesulfonic acid

>  <CASRN>
375-73-5

>  <INCHIKEY>
JGTNAGYHADQMCM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

>  <MOLECULAR_FORMULA>
C4HF9O3S

>  <AVERAGE_MASS>
300.09

>  <NUMBER_OF_PUBMED_ARTICLES>
136

>  <PUBCHEM_DATA_SOURCES>
97

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.950268533

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanesulfonic anhydride
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.2548   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.3846   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.8005   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.1298   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.7139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -1.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.5144   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -1.1250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.5408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.0433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.5961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.0228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.7956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.6382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -3.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -2.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.1731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -2.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.8822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -3.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -1.3089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676   -3.9482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553   -0.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -3.1369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -2.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -3.2343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -1.1682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282   -3.8076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanesulfonic anhydride

>  <INPUT>
DTXSID40190398

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40190398

>  <PREFERRED_NAME>
Perfluorobutanesulfonic anhydride

>  <CASRN>
36913-91-4

>  <INCHIKEY>
QKIHLPFZYGFMDK-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F18O5S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(27,28)31-33(29,30)8(25,26)4(15,16)2(11,12)6(20,21)22

>  <MOLECULAR_FORMULA>
C8F18O5S2

>  <AVERAGE_MASS>
582.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
581.889972382

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.0728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4072   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    4.6585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    6.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    7.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanesulfonyl fluoride

>  <INPUT>
DTXSID20861913

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20861913

>  <PREFERRED_NAME>
Perfluorobutanesulfonyl fluoride

>  <CASRN>
375-72-4

>  <INCHIKEY>
LUYQYZLEHLTPBH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluorobutane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16

>  <MOLECULAR_FORMULA>
C4F10O2S

>  <AVERAGE_MASS>
302.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
107

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
301.945932044

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanoic acid
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.3774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.2825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -6.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -6.5364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanoic acid

>  <INPUT>
DTXSID4059916

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059916

>  <PREFERRED_NAME>
Perfluorobutanoic acid

>  <CASRN>
375-22-4

>  <INCHIKEY>
YPJUNDFVDDCYIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

>  <MOLECULAR_FORMULA>
C4HF7O2

>  <AVERAGE_MASS>
214.039

>  <NUMBER_OF_PUBMED_ARTICLES>
96

>  <PUBCHEM_DATA_SOURCES>
123

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.986476413

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanoic anhydride
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    2.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    2.9658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.3997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.1814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    3.7657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    3.1996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916    2.4859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    4.7748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    5.5747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    4.8610   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    7.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    7.2238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    7.2238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    8.7252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    8.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    8.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   10.3004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   11.8756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   10.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   10.3742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanoic anhydride

>  <INPUT>
DTXSID10861881

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10861881

>  <PREFERRED_NAME>
Perfluorobutanoic anhydride

>  <CASRN>
336-59-4

>  <INCHIKEY>
UFFSXJKVKBQEHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22

>  <MOLECULAR_FORMULA>
C8F14O3

>  <AVERAGE_MASS>
410.063

>  <NUMBER_OF_PUBMED_ARTICLES>
56

>  <PUBCHEM_DATA_SOURCES>
109

>  <CPDAT_COUNT>
2

>  <MONOISOTOPIC_MASS>
409.962388142

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutanoyl fluoride
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.0853   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    2.4121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    2.4121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.8983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    3.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    3.9714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    5.4576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    7.0169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    5.5307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    5.5307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutanoyl fluoride

>  <INPUT>
DTXSID0041696

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0041696

>  <PREFERRED_NAME>
Perfluorobutanoyl fluoride

>  <CASRN>
335-42-2

>  <INCHIKEY>
YYXWJNBPHDUWJP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C4F8O/c5-1(13)2(6,7)3(8,9)4(10,11)12

>  <MOLECULAR_FORMULA>
C4F8O

>  <AVERAGE_MASS>
216.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
215.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutyl methyl ether
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.8196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -4.3417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -4.2669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -5.7890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -5.7141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -5.7141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -7.2362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -7.9598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutyl methyl ether

>  <INPUT>
DTXSID4073120

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4073120

>  <PREFERRED_NAME>
Perfluorobutyl methyl ether

>  <CASRN>
163702-07-6

>  <INCHIKEY>
OKIYQFLILPKULA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4-Nonafluoro-4-methoxybutane

>  <SMILES>
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F9O

>  <AVERAGE_MASS>
250.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
71

>  <CPDAT_COUNT>
38

>  <MONOISOTOPIC_MASS>
250.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutylcyclohexane
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    2.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    2.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.9387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    2.2188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    3.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.9387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.2188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    3.7061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    3.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    5.0592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    4.4985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    3.7792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    4.7179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364    5.6932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    5.9614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    6.7538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    6.0345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    7.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    8.0217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    6.9732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    8.8872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    9.4846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    8.4361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   10.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   11.8130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   10.9475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    9.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutylcyclohexane

>  <INPUT>
DTXSID40190838

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40190838

>  <PREFERRED_NAME>
Perfluorobutylcyclohexane

>  <CASRN>
374-60-7

>  <INCHIKEY>
XZZGMFAUFIVEGL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro(nonafluorobutyl)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C10F20/c11-1(4(16,17)7(22,23)9(26,27)10(28,29)30)2(12,13)5(18,19)8(24,25)6(20,21)3(1,14)15

>  <MOLECULAR_FORMULA>
C10F20

>  <AVERAGE_MASS>
500.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutyltetrahydrofuran
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -2.8463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -4.3072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.8437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -5.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -5.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -7.3047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -8.1107   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -8.1107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -9.4961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -9.4961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutyltetrahydrofuran

>  <INPUT>
DTXSID90276353

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90276353

>  <PREFERRED_NAME>
Perfluorobutyltetrahydrofuran

>  <CASRN>
25962-44-1

>  <INCHIKEY>
CJFUEPJVIFJOOU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Nonafluorobutyl)oxolane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1

>  <INCHI_STRING>
InChI=1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C8H7F9O

>  <AVERAGE_MASS>
290.129

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
290.035318312

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutyraldehyde
Actelion Java MolfileCreator 1.0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    0.8028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.1913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.9941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.3471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    2.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    3.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    3.2111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    2.5385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutyraldehyde

>  <INPUT>
DTXSID10190946

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10190946

>  <PREFERRED_NAME>
Perfluorobutyraldehyde

>  <CASRN>
375-02-0

>  <INCHIKEY>
IQJZGNJYXIIMGP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanal

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

>  <INCHI_STRING>
InChI=1S/C4HF7O/c5-2(6,1-12)3(7,8)4(9,10)11/h1H

>  <MOLECULAR_FORMULA>
C4HF7O

>  <AVERAGE_MASS>
198.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
197.991561793

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorobutyrylamidine
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.1920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.4235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    1.6191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.4286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    3.8111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.1956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    3.2506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    4.8448   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.5407   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorobutyrylamidine

>  <INPUT>
DTXSID40290781

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40290781

>  <PREFERRED_NAME>
Perfluorobutyrylamidine

>  <CASRN>
375-19-9

>  <INCHIKEY>
HYMJOTOLJAHZCH-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,4-Heptafluorobutanimidamide

>  <SMILES>
NC(=N)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4H3F7N2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H3,12,13)

>  <MOLECULAR_FORMULA>
C4H3F7N2

>  <AVERAGE_MASS>
212.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
212.018445246

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorocyclohexane
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -1.2578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.1494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.9801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.9801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.8556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -3.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.8556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.6227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -3.4247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -3.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -4.6327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -4.1471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -4.6327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -3.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -5.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -5.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorocyclohexane

>  <INPUT>
DTXSID5075232

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5075232

>  <PREFERRED_NAME>
Perfluorocyclohexane

>  <CASRN>
355-68-0

>  <INCHIKEY>
RKIMETXDACNTIE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dodecafluorocyclohexane

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
43

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorocyclohexane sulfonic acid
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.2349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.0632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    1.0755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -1.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -1.7555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -1.7555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -0.8901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -2.0522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -3.1895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -1.6318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -0.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -3.1895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -2.8557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -4.5370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -3.8571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -4.5370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.8557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -4.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -4.9450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorocyclohexane sulfonic acid

>  <INPUT>
DTXSID70863104

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70863104

>  <PREFERRED_NAME>
Perfluorocyclohexane sulfonic acid

>  <CASRN>
2106-55-0

>  <INCHIKEY>
VFOJXEHRTNGBDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11O3S/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12/h(H,18,19,20)

>  <MOLECULAR_FORMULA>
C6HF11O3S

>  <AVERAGE_MASS>
362.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
361.947074859

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorocyclohexanecarbonyl bromide
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -0.7013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.1039   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    0.0846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.3180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.1572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.4268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -1.2454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742   -0.5441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    1.4994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    2.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.7255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811    2.7690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.7980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    2.2853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    2.8415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    4.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    3.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    3.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013    4.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorocyclohexanecarbonyl bromide

>  <INPUT>
DTXSID80893376

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893376

>  <PREFERRED_NAME>
Perfluorocyclohexanecarbonyl bromide

>  <CASRN>
261761-76-6

>  <INCHIKEY>
IMCJGMVADKNDTL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexane-1-carbonyl bromide

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(C(Br)=O)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7BrF11O/c8-1(20)2(9)3(10,11)5(14,15)7(18,19)6(16,17)4(2,12)13

>  <MOLECULAR_FORMULA>
C7BrF11O

>  <AVERAGE_MASS>
388.962

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.895687

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorocyclohexanecarbonyl fluoride
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.2388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.4255   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -2.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.0887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -3.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -3.1159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -4.6425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -3.1159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -1.8019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.6425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -5.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -4.5674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -5.3558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -5.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -4.5674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -6.5946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -6.5946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorocyclohexanecarbonyl fluoride

>  <INPUT>
DTXSID80379781

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379781

>  <PREFERRED_NAME>
Perfluorocyclohexanecarbonyl fluoride

>  <CASRN>
6588-63-2

>  <INCHIKEY>
HDVGMDBHTBNCLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexane-1-carbonyl fluoride

>  <SMILES>
FC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7F12O/c8-1(20)2(9)3(10,11)5(14,15)7(18,19)6(16,17)4(2,12)13

>  <MOLECULAR_FORMULA>
C7F12O

>  <AVERAGE_MASS>
328.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
327.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-1-(perfluorobutyl)naphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    0.1180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.0420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    1.6121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.4915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.9096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.7301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -1.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.3539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    3.7550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    3.7550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    1.8480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -0.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -0.2556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    3.3422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    2.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -1.4155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -1.4155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    0.5898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    3.9909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8023    2.0839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    5.2098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.5701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1785    0.7078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964    2.2019   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    3.7354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1195    4.5218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    6.0552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    6.5074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255    5.8979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    7.3528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734    7.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7709    7.1758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    8.6503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384    9.1025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6359    8.4930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1785    9.9479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1838   10.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-1-(perfluorobutyl)naphthalene

>  <INPUT>
DTXSID20893335

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20893335

>  <PREFERRED_NAME>
Perfluorodecahydro-1-(perfluorobutyl)naphthalene

>  <CASRN>
118914-93-5

>  <INCHIKEY>
KOQYZEXXQFIMRZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-(nonafluorobutyl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,7(24,25)11(32,33)10(30,31)4(1,18)19)5(20,21)9(28,29)6(22,23)3(1,17)8(26,27)12(34,35)13(36,37)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-1-isobutylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -1.7181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -1.7181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -1.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -3.0435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -1.3254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -3.0435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -4.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -2.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -3.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -2.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.6326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -4.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -2.3563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -3.4853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -4.9334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -5.0562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -5.5225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -8.0506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -4.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -6.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -6.6516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -6.4798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -7.6579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -8.1733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -9.3515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -9.4742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454  -11.0205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -9.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081  -11.5359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936  -10.1860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554  -12.1741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -7.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390  -10.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -9.4742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-1-isobutylnaphthalene

>  <INPUT>
DTXSID00893338

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00893338

>  <PREFERRED_NAME>
Perfluorodecahydro-1-isobutylnaphthalene

>  <CASRN>
118945-65-6

>  <INCHIKEY>
ZQMSTIVEUWHCPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,5(19,20)4(18,13(35,36)37)14(38,39)40)7(23,24)10(29,30)8(25,26)3(1,17)9(27,28)12(33,34)11(31,32)6(1,21)22

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-1-sec-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.5784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -2.6800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.3689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -3.3549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -3.8562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.2314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.3471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -2.5644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -5.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -4.5310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -3.7405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -1.1761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -2.4487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -4.9359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -4.9359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -0.8676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -1.5425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -3.6441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -5.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -4.8202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -6.2856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941   -2.7379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941   -4.3189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -6.1892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -5.4951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -6.7097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -7.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -7.9052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -6.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -8.3679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519   -7.6931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -8.0787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -7.5003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -9.2548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -9.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -8.8499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980  -10.6045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-1-sec-butylnaphthalene

>  <INPUT>
DTXSID40893337

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893337

>  <PREFERRED_NAME>
Perfluorodecahydro-1-sec-butylnaphthalene

>  <CASRN>
118945-64-5

>  <INCHIKEY>
UXDVPDNPYSNUIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,4(18,13(35,36)37)9(27,28)14(38,39)40)6(21,22)10(29,30)7(23,24)3(1,17)8(25,26)12(33,34)11(31,32)5(1,19)20

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-1-t-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    4.2686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    3.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    3.7208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -0.4109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.3196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    1.6663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    5.2045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    5.1132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    3.1501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.3652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    4.6338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    3.9947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -0.0457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    1.9174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    5.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284    3.4012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    5.3643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817    0.7989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    2.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3958    4.7936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122    3.5381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252    4.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    7.3045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    7.7839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252    4.0403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3133    6.2773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1807    4.9077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    6.7567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    8.1491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    8.0806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    7.3958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    8.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948    8.9709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-1-t-butylnaphthalene

>  <INPUT>
DTXSID80893336

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80893336

>  <PREFERRED_NAME>
Perfluorodecahydro-1-t-butylnaphthalene

>  <CASRN>
118914-94-6

>  <INCHIKEY>
BCIWNNGCWCBYOU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]decahydronaphthalene

>  <SMILES>
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F

>  <INCHI_STRING>
InChI=1/C14F26/c15-2(1(12(32,33)34,13(35,36)37)14(38,39)40)3(16)4(17,7(22,23)9(26,27)5(2,18)19)8(24,25)11(30,31)10(28,29)6(3,20)21

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-2-iso-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.0915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -0.5888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.9873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.7235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    2.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -1.7665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.7665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    0.2585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    3.8347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.8347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374    1.8096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -1.1202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    3.3607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    2.6570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.5942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   -1.5942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513    0.4309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    4.0070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    4.0070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    1.9820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -0.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024    0.5170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992    3.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8758    2.4128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2348    1.1202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316    3.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3982    2.8293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1540    4.3517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3317    1.5224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9205    3.2458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6280    1.0915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7392    1.7378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8056    0.4309   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1126    2.2405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6764    4.7682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4429    3.6623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-2-iso-butylnaphthalene

>  <INPUT>
DTXSID50893343

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893343

>  <PREFERRED_NAME>
Perfluorodecahydro-2-iso-butylnaphthalene

>  <CASRN>
119141-87-6

>  <INCHIKEY>
OHZUHWZEGWCNQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,9(27,28)12(33,34)11(31,32)8(1,25)26)7(23,24)10(29,30)3(17,5(1,19)20)6(21,22)4(18,13(35,36)37)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-2-n-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.1032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -1.0321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    1.6513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    2.9931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.7546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    2.5114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.6857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.6857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.3096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    3.8531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    3.8531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    1.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -1.0321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -0.3440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    3.4059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    2.7178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -1.4793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334   -1.4793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150    0.5160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    4.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    4.0595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182    2.0642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -0.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8783    3.4059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2200    2.0470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3404    0.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3232    3.5951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7681    2.1502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713    0.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713    3.6983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3163    2.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4195    0.9117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4195    3.8015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8644    2.3566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9676    1.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9676    3.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4125    2.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-2-n-butylnaphthalene

>  <INPUT>
DTXSID60893339

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60893339

>  <PREFERRED_NAME>
Perfluorodecahydro-2-n-butylnaphthalene

>  <CASRN>
119107-96-9

>  <INCHIKEY>
DUJGJLZIVIMXGT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-(nonafluorobutyl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,7(24,25)11(32,33)10(30,31)6(1,22)23)5(20,21)8(26,27)3(17,4(1,18)19)9(28,29)12(34,35)13(36,37)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-2-sec-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.0874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.6170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -0.5099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    2.9573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.7044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -1.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    3.7294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    3.7294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    1.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.0926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -0.3351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    3.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.5640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -1.5005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -1.5005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    0.4370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099    3.9042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    3.9042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780    1.9667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627   -0.7284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203    0.5244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501    3.3069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6533    2.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077    3.7877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5420    0.6556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1538    2.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9884   -0.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716   -0.4225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9790   -1.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4598    1.2383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0227    4.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6689    2.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9748    1.5442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5378    4.3995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    3.1904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-2-sec-butylnaphthalene

>  <INPUT>
DTXSID90893342

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893342

>  <PREFERRED_NAME>
Perfluorodecahydro-2-sec-butylnaphthalene

>  <CASRN>
119141-86-5

>  <INCHIKEY>
CMVCRECMKJTVFK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)decahydronaphthalene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F26/c15-1-2(16,9(27,28)12(33,34)11(31,32)8(1,25)26)6(21,22)7(23,24)3(17,5(1,19)20)4(18,13(35,36)37)10(29,30)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecahydro-2-t-butylnaphthalene
Actelion Java MolfileCreator 1.0

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.5234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.2704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -3.7174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -2.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -3.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.1941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -0.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -4.4609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -4.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -2.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    0.6534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -3.6048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -2.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    1.4644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507    1.4419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914   -0.6308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -4.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -4.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -1.9826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460   -0.4957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5926    0.8111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7278   -3.1767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -1.8925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638   -0.4281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8456   -3.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8958   -2.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076    0.0901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4678   -0.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0172    1.0364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9946   -3.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8092   -3.1091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0033   -3.9653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3464   -0.8561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3464   -3.3344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4504   -1.6672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecahydro-2-t-butylnaphthalene

>  <INPUT>
DTXSID10893344

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10893344

>  <PREFERRED_NAME>
Perfluorodecahydro-2-t-butylnaphthalene

>  <CASRN>
119107-97-0

>  <INCHIKEY>
MCVDPFNNIYSXKJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]decahydronaphthalene

>  <SMILES>
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C14F26/c15-2(1(12(32,33)34,13(35,36)37)14(38,39)40)5(18,19)3(16)4(17,7(22,23)6(2,20)21)9(26,27)11(30,31)10(28,29)8(3,24)25

>  <MOLECULAR_FORMULA>
C14F26

>  <AVERAGE_MASS>
662.112

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    1.6747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -1.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.7497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    1.8247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.2248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990    0.2999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -1.1498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.8997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737    1.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -1.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    0.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -0.9998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235    2.0496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1482    0.5249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    2.1246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -0.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5979    0.5999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.8498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229    2.1996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0477    0.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9727    2.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9727   -0.7749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4974    0.7499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4224   -0.6999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4224    2.3496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    0.8249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecane

>  <INPUT>
DTXSID90872298

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90872298

>  <PREFERRED_NAME>
Perfluorodecane

>  <CASRN>
307-45-9

>  <INCHIKEY>
BPHQIXJDBIHMLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Docosafluorodecane

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

>  <INCHI_STRING>
InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32

>  <MOLECULAR_FORMULA>
C10F22

>  <AVERAGE_MASS>
538.075

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
537.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecanedioic acid
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.2335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -2.4669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.9561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.4013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -1.1462   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.6571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.3862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -0.8472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.1961   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.5790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    2.0059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791    0.7725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    3.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.8158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125    1.5823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    4.1987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    3.6256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    2.3922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    5.0086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    4.4354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670    3.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    5.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5903    5.2453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5155    6.8401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8237    4.5227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecanedioic acid

>  <INPUT>
DTXSID50184728

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50184728

>  <PREFERRED_NAME>
Perfluorodecanedioic acid

>  <CASRN>
307-78-8

>  <INCHIKEY>
YPCSMEGZIYWAAZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexadecafluorodecanedioic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C10H2F16O4/c11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30/h(H,27,28)(H,29,30)

>  <MOLECULAR_FORMULA>
C10H2F16O4

>  <AVERAGE_MASS>
490.096

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
61

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
489.969759152

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecanesulfonic acid
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5495   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    1.6221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.3316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.6948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -1.2590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    1.7674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980    0.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707   -1.1137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    1.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475    0.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202    1.9127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202   -1.0411   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2970    0.4358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3697    1.9853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3697   -0.9684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8465    0.5084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192    2.0579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192   -0.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3961    0.5811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4687    2.1306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4687   -0.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9456    0.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0182   -0.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0182    2.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4951    0.7263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0446    0.7990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5677   -0.6779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5677    2.2758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecanesulfonic acid

>  <INPUT>
DTXSID3040148

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3040148

>  <PREFERRED_NAME>
Perfluorodecanesulfonic acid

>  <CASRN>
335-77-3

>  <INCHIKEY>
HYWZIAVPBSTISZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Henicosafluorodecane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)

>  <MOLECULAR_FORMULA>
C10HF21O3S

>  <AVERAGE_MASS>
600.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.931106489

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecanesulphonyl fluoride
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.0748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.5949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.0748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.3706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.3706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.8907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -2.8160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -4.3361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -4.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -4.2613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -5.7067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -5.7067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -7.2268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -7.1520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -7.1520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -8.6722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -8.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -8.5974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233  -10.1175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220  -10.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182  -10.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981  -11.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473  -11.4881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930  -11.4881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728  -13.0082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725  -12.9335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677  -12.9335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476  -14.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224  -15.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978  -14.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425  -14.3788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecanesulphonyl fluoride

>  <INPUT>
DTXSID5059795

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059795

>  <PREFERRED_NAME>
Perfluorodecanesulphonyl fluoride

>  <CASRN>
307-51-7

>  <INCHIKEY>
QMNUYVWNQITPHA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Henicosafluorodecane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C10F22O2S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34

>  <MOLECULAR_FORMULA>
C10F22O2S

>  <AVERAGE_MASS>
602.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
601.92677

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecanoic acid
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -0.0872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    1.5077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -1.5326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.1744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.4205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -1.6199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -0.2617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.7071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.3489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    1.2461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -1.7943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -0.4361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    1.1588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -1.8815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -0.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    1.0716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358   -1.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1179   -0.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052    0.9844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -2.0560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5634   -0.6978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    0.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266   -2.1432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0088   -0.7850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0960    0.8099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7720   -2.2304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4542   -0.8722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0274   -2.1931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2517    0.4237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecanoic acid

>  <INPUT>
DTXSID3031860

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3031860

>  <PREFERRED_NAME>
Perfluorodecanoic acid

>  <CASRN>
335-76-2

>  <INCHIKEY>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonadecafluorodecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

>  <MOLECULAR_FORMULA>
C10HF19O2

>  <AVERAGE_MASS>
514.086

>  <NUMBER_OF_PUBMED_ARTICLES>
151

>  <PUBCHEM_DATA_SOURCES>
77

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
513.967314369

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecanoic anhydride
Actelion Java MolfileCreator 1.0

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.8121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.6242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    2.4363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    3.8231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    1.1994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    3.2484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    4.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    2.0115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    4.0605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    5.4473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    2.8236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    4.8726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    6.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1335    3.6357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582    5.6847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    4.4478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461    7.0715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    6.4968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    5.2599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1320    7.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8566    6.0720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    8.6957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689    8.1210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2939    9.7202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6058    7.3963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8427    8.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677    9.8076   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0795    7.4838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8042    8.8706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674    6.2469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3164    6.7592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0411    8.1460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5043    5.5223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5533    6.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2780    7.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7412    4.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7902    5.3099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5148    6.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9781    4.0730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0271    4.5852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7517    5.9720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2150    3.3483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2640    3.8606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9886    5.2474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4519    2.6237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5009    3.1359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2130    4.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6888    1.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7378    2.4113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4624    3.7981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9257    1.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9746    1.6867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2115    0.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6993    3.0735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625    0.4498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecanoic anhydride

>  <INPUT>
DTXSID00663114

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00663114

>  <PREFERRED_NAME>
Perfluorodecanoic anhydride

>  <CASRN>
942199-24-8

>  <INCHIKEY>
ZMOVGRSTRJMBKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonadecafluorodecanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20F38O3/c21-3(22,5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)55)1(59)61-2(60)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(56,57)58

>  <MOLECULAR_FORMULA>
C20F38O3

>  <AVERAGE_MASS>
1010.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1009.924064054

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecyl iodide
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    1.6747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -1.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.2998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.8245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -2.7495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.2742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -4.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -4.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -5.7240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -5.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -5.6490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -7.1737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -7.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -7.0987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -8.6235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -8.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -8.5485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248  -10.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -9.9982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -9.9982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498  -11.5229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996  -11.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499  -11.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749  -12.9727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999  -14.4224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246  -12.8977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249  -12.8977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecyl iodide

>  <INPUT>
DTXSID8059974

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059974

>  <PREFERRED_NAME>
Perfluorodecyl iodide

>  <CASRN>
423-62-1

>  <INCHIKEY>
UDWBMXSQHOHKOI-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-10-iododecane

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

>  <INCHI_STRING>
InChI=1S/C10F21I/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32

>  <MOLECULAR_FORMULA>
C10F21I

>  <AVERAGE_MASS>
645.981

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
72

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
645.87094

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorodecylphosphonic acid
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.6011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.0751   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.3635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.6762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    0.1501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.7512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -1.2884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    0.2252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.2134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.3127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    1.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    1.9764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -1.0507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    0.4628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061   -0.9882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    2.0389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    0.5379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    2.1265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5831    0.6129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081   -0.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081    2.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342    0.6880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9591   -0.7630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9591    2.2766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4852    0.7630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.3517   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101   -0.6880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9362    0.8381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorodecylphosphonic acid

>  <INPUT>
DTXSID40879833

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40879833

>  <PREFERRED_NAME>
Perfluorodecylphosphonic acid

>  <CASRN>
52299-26-0

>  <INCHIKEY>
CTGNCBOZEMOASL-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Henicosafluorodecyl)phosphonic acid

>  <SMILES>
OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F21O3P/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H2,32,33,34)

>  <MOLECULAR_FORMULA>
C10H2F21O3P

>  <AVERAGE_MASS>
600.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
599.940622345

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorododecane
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.7984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.4531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.5968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.9778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.3452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    2.3952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.7761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.1436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    3.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    4.5745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    1.9420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    3.9919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    5.3729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    2.7404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091    4.7903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    6.1713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    3.5388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607    5.5887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296    4.3372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    6.9697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122    6.3871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    5.1356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2138    7.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    7.1855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9326    5.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4653    8.5665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152    7.9839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1949    6.7323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    9.3648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7668    8.7822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357    7.5307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684   10.1632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183    9.5806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   10.3790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6980    8.3291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2199   10.9616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorododecane

>  <INPUT>
DTXSID30184726

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30184726

>  <PREFERRED_NAME>
Perfluorododecane

>  <CASRN>
307-59-5

>  <INCHIKEY>
WNZGTRLARPEMIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexacosafluorododecane

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

>  <INCHI_STRING>
InChI=1S/C12F26/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38

>  <MOLECULAR_FORMULA>
C12F26

>  <AVERAGE_MASS>
638.09

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
637.958482238

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorododecanesulfonic acid
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -1.2585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.8098   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.4008   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.6785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.9371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.7223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -1.3680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.0328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -2.0465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -3.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.6457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.7360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -3.9945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.3352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -3.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -4.6621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -2.0137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -4.0930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -5.3516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -2.7031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645   -4.7715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547   -6.0301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -3.3817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340   -5.4500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242   -6.7195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125   -4.0602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035   -6.1395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820   -4.7496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937   -7.4090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6730   -6.8180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3515   -5.4282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632   -8.0875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425   -7.5075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1326   -8.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -6.1176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2120   -8.1860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4815   -8.8645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -9.4555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9014   -6.7961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorododecanesulfonic acid

>  <INPUT>
DTXSID20873011

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20873011

>  <PREFERRED_NAME>
Perfluorododecanesulfonic acid

>  <CASRN>
79780-39-5

>  <INCHIKEY>
CFCRODHVHXGTPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentacosafluorododecane-1-sulfonato

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)

>  <MOLECULAR_FORMULA>
C12HF25O3S

>  <AVERAGE_MASS>
700.16

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
699.924719141

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorododecanoic acid
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -2.8165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -1.3354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.3354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -2.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.2626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -2.6708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    0.2914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -2.5980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.3642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -2.5252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615    0.4370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426   -1.0441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9154   -2.4523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9154    0.5099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3965   -0.9712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4694   -2.3795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4694    0.5827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9505   -0.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0233   -2.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0233    0.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5044   -0.8255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5773   -2.2338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5773    0.7284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0584   -0.7527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1312   -2.1610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1312    0.8013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6123   -0.6799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6851   -2.0881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6851    0.8741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1663   -0.6070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9554    0.7406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9554   -1.8089   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorododecanoic acid

>  <INPUT>
DTXSID8031861

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8031861

>  <PREFERRED_NAME>
Perfluorododecanoic acid

>  <CASRN>
307-55-1

>  <INCHIKEY>
CXGONMQFMIYUJR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tricosafluorododecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)

>  <MOLECULAR_FORMULA>
C12HF23O2

>  <AVERAGE_MASS>
614.101

>  <NUMBER_OF_PUBMED_ARTICLES>
28

>  <PUBCHEM_DATA_SOURCES>
69

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
613.960927021

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroeicosanoic acid
Actelion Java MolfileCreator 1.0

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -2.8116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -1.3331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.3331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.2181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -2.7389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -1.2604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -2.6661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.2909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -1.1876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -2.5934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -1.1149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -2.5207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503    0.4363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8288   -1.0422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    0.5090   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015   -2.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3800   -0.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4527   -2.3753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4527    0.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9312   -0.8968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0039    0.6544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0039   -2.3026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4824   -0.8241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5551   -2.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5551    0.7271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0336   -0.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1063    0.7998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1063   -2.1571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5848   -0.6787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6575   -2.0844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6575    0.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1360   -0.6059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2087    0.9453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2087   -2.0117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6872   -0.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7599   -1.9390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7599    1.0180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2384   -0.4605   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3111    1.0907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3111   -1.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7896   -0.3878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8623   -1.7936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8623    1.1634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3408   -0.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4135    1.2361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4135   -1.7209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8920   -0.2424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9648   -1.6482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9648    1.3088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4432   -0.1697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5160    1.3815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5160   -1.5754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9945   -0.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0672    1.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0672   -1.5027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.5457   -0.0242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.3213    1.3210   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -30.3213   -1.2240   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroeicosanoic acid

>  <INPUT>
DTXSID90887327

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90887327

>  <PREFERRED_NAME>
Perfluoroeicosanoic acid

>  <CASRN>
68310-12-3

>  <INCHIKEY>
VLLYHFSAJNIONB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonatriacontafluoroicosanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C20HF39O2/c21-2(22,1(60)61)3(23,24)4(25,26)5(27,28)6(29,30)7(31,32)8(33,34)9(35,36)10(37,38)11(39,40)12(41,42)13(43,44)14(45,46)15(47,48)16(49,50)17(51,52)18(53,54)19(55,56)20(57,58)59/h(H,60,61)

>  <MOLECULAR_FORMULA>
C20HF39O2

>  <AVERAGE_MASS>
1014.164

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1013.935377629

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroeicosyl iodide
Actelion Java MolfileCreator 1.0

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.4560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -1.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.2527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    1.2875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -1.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -0.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.2033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -1.7327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7009   -0.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    1.1190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -1.8169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2411   -0.5054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4697    1.0348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1569   -1.9012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7813   -0.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099    0.9506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6971   -1.9854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3215   -0.6738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5501    0.8664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2372   -2.0696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8617   -0.7581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0903    0.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7774   -2.1539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4018   -0.8423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6305    0.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3176   -2.2381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9420   -0.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1706    0.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8578   -2.3223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4822   -1.0107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7108    0.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3980   -2.4065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0224   -1.0950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2510    0.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9382   -2.4908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5626   -1.1792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7912    0.3610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4783   -2.5750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1028   -1.2634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3314    0.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0185   -2.6592   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6429   -1.3477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8716    0.1925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5587   -2.7435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1831   -1.4319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4117    0.1083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0989   -2.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7233   -1.5161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9519    0.0241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6391   -2.9119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2635   -1.6003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4921   -0.0602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1793   -2.9961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.8037   -1.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.3439   -1.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0323   -0.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7195   -3.0804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroeicosyl iodide

>  <INPUT>
DTXSID4067513

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4067513

>  <PREFERRED_NAME>
Perfluoroeicosyl iodide

>  <CASRN>
29809-34-5

>  <INCHIKEY>
AQDHOJSLSYFQND-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20-Hentetracontafluoro-20-iodoicosane

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

>  <INCHI_STRING>
InChI=1S/C20F41I/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62

>  <MOLECULAR_FORMULA>
C20F41I

>  <AVERAGE_MASS>
1146.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1145.839

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroethoxy-3-propoxypropane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.8040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    2.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.4563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.6081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.3477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.9988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    2.4121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    1.7384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.4781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    3.1292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    1.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -0.1956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864    2.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    0.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582   -0.8692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    1.7819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226   -0.2825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830    0.5215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -0.7388   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790    1.9123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434    1.3256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5394    2.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    0.0652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6038    2.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7997    3.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883    0.8692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641    2.9336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroethoxy-3-propoxypropane

>  <INPUT>
DTXSID20892065

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20892065

>  <PREFERRED_NAME>
Perfluoroethoxy-3-propoxypropane

>  <CASRN>
1464062-44-9

>  <INCHIKEY>
REAKSGRGUVKNJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(pentafluoroethoxy)propoxy]propane

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

>  <INCHI_STRING>
InChI=1S/C8F18O2/c9-1(10,3(13,14)15)5(19,20)27-6(21,22)2(11,12)7(23,24)28-8(25,26)4(16,17)18

>  <MOLECULAR_FORMULA>
C8F18O2

>  <AVERAGE_MASS>
470.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
469.961086174

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroethyl ether
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.6967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.8789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.5333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -1.9739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.1928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855   -2.4172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    0.1583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554   -0.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065    0.3694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365   -1.6361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905    0.9394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroethyl ether

>  <INPUT>
DTXSID20189326

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20189326

>  <PREFERRED_NAME>
Perfluoroethyl ether

>  <CASRN>
358-21-4

>  <INCHIKEY>
ORNGPPZBMMHKPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2-Pentafluoro-2-(pentafluoroethoxy)ethane

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

>  <INCHI_STRING>
InChI=1S/C4F10O/c5-1(6,7)3(11,12)15-4(13,14)2(8,9)10

>  <MOLECULAR_FORMULA>
C4F10O

>  <AVERAGE_MASS>
254.027

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
253.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroethyl vinyl ether
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.3367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.3853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.6856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    2.7585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    4.0223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    5.3590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    6.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    4.6664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    6.7079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    7.4978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    6.0152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    8.0568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroethyl vinyl ether

>  <INPUT>
DTXSID1075305

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1075305

>  <PREFERRED_NAME>
Perfluoroethyl vinyl ether

>  <CASRN>
10493-43-3

>  <INCHIKEY>
GWTYBAOENKSFAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2-Trifluoro-2-(pentafluoroethoxy)ethene

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

>  <INCHI_STRING>
InChI=1S/C4F8O/c5-1(6)2(7)13-4(11,12)3(8,9)10

>  <MOLECULAR_FORMULA>
C4F8O

>  <AVERAGE_MASS>
216.03

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
215.982139924

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroglutaric anhydride
Actelion Java MolfileCreator 1.0

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.0690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.4595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.9194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -2.0571   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -2.0571   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    2.3099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.3099   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.2643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.1952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.3333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    1.6549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -1.8847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroglutaric anhydride

>  <INPUT>
DTXSID90191037

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90191037

>  <PREFERRED_NAME>
Perfluoroglutaric anhydride

>  <CASRN>
376-68-1

>  <INCHIKEY>
IHYAGCYJVNHXCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,5-Hexafluorooxane-2,6-dione

>  <SMILES>
FC1(F)C(=O)OC(=O)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C5F6O3/c6-3(7)1(12)14-2(13)4(8,9)5(3,10)11

>  <MOLECULAR_FORMULA>
C5F6O3

>  <AVERAGE_MASS>
222.042

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
63

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
221.975162838

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroglutaryl difluoride
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.3385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.4298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -0.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    0.7270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -1.3207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    0.0242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -2.5203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -2.0235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0698   -1.2359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975   -3.4290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroglutaryl difluoride

>  <INPUT>
DTXSID50218052

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50218052

>  <PREFERRED_NAME>
Perfluoroglutaryl difluoride

>  <CASRN>
678-78-4

>  <INCHIKEY>
XAKMJUAGVWKMOB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexafluoropentanedioyl difluoride

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

>  <INCHI_STRING>
InChI=1S/C5F8O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15

>  <MOLECULAR_FORMULA>
C5F8O2

>  <AVERAGE_MASS>
244.04

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohept-1-ene
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.6945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -2.1080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.0975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    1.6571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -1.8033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    0.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    0.0487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -2.5100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -1.9983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -0.6458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -3.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150   -2.7050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070   -1.3525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -3.9113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4675   -3.3995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200   -4.1062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2595   -2.0470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730   -4.6058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohept-1-ene

>  <INPUT>
DTXSID00188998

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00188998

>  <PREFERRED_NAME>
Perfluorohept-1-ene

>  <CASRN>
355-63-5

>  <INCHIKEY>
CDAVUOSPHHTNBU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,7-Tetradecafluorohept-1-ene

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

>  <INCHI_STRING>
InChI=1S/C7F14/c8-1(2(9)10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14

>  <AVERAGE_MASS>
350.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptadecanoic acid
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    1.5063   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -1.5312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -0.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.4192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.6184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.2614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    1.3320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -1.7055   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.2449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.7927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -0.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076    1.1578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -1.8798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645   -0.5229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7517    1.0706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -1.9670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -0.6100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    0.9835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -2.0541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5527   -0.6971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6399    0.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162   -2.1412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9968   -0.7843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0840    0.8092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603   -2.2284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4409   -0.8714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280    0.7220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044   -2.3155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8850   -0.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9721    0.6349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6485   -2.4027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3291   -1.0457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4162    0.5478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0926   -2.4898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732   -1.1329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8603    0.4606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5366   -2.5770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2173   -1.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3044    0.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9807   -2.6641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6614   -1.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7485    0.2863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4248   -2.7512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1054   -1.3943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1926    0.1992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8689   -2.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5495   -1.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1222   -2.8010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -0.1867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptadecanoic acid

>  <INPUT>
DTXSID60896623

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896623

>  <PREFERRED_NAME>
Perfluoroheptadecanoic acid

>  <CASRN>
57475-95-3

>  <INCHIKEY>
ZAWWKRYRIHWWDN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tritriacontafluoroheptadecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17HF33O2/c18-2(19,1(51)52)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)50/h(H,51,52)

>  <MOLECULAR_FORMULA>
C17HF33O2

>  <AVERAGE_MASS>
864.14

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
863.944958651

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanal
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.8926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.7018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.5518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -1.9883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.6273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -2.6475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307   -1.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -3.8809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -3.3174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5917   -1.9564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -4.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.9766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9527   -2.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960   -5.2100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5268   -4.6465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8878   -3.8596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanal

>  <INPUT>
DTXSID90471942

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90471942

>  <PREFERRED_NAME>
Perfluoroheptanal

>  <CASRN>
63967-41-9

>  <INCHIKEY>
YYYONDXERNIFKX-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanal

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

>  <INCHI_STRING>
InChI=1S/C7HF13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H

>  <MOLECULAR_FORMULA>
C7HF13O

>  <AVERAGE_MASS>
348.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.981980771

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanamide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    1.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.6905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.2558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    1.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091   -1.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    0.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    1.8353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -1.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7278    0.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002    1.9078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -1.0384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2733    0.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458    1.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458   -0.9660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.5071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5917   -0.6883   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5917    1.8474   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanamide

>  <INPUT>
DTXSID20377827

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20377827

>  <PREFERRED_NAME>
Perfluoroheptanamide

>  <CASRN>
2358-22-7

>  <INCHIKEY>
SMJYTRJJHRJAED-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H2F13NO/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H2,21,22)

>  <MOLECULAR_FORMULA>
C7H2F13NO

>  <AVERAGE_MASS>
363.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.992879807

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.6754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    1.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    1.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -1.2253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.3001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    1.9005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.1503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519    0.3751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.0753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    1.9755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    0.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273   -1.0003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273    2.0505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1527    0.5251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776    2.1256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   -0.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6030    0.6002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptane

>  <INPUT>
DTXSID8052019

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8052019

>  <PREFERRED_NAME>
Perfluoroheptane

>  <CASRN>
335-57-9

>  <INCHIKEY>
LGUZHRODIJCVOC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexadecafluoroheptane

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

>  <INCHI_STRING>
InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23

>  <MOLECULAR_FORMULA>
C7F16

>  <AVERAGE_MASS>
388.051

>  <NUMBER_OF_PUBMED_ARTICLES>
3

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptane sulfonamido amine
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5780   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    2.3793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.3561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    3.9573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -2.7862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -4.2902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    4.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -4.2162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -4.2162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -5.7203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    6.3244   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -5.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -5.6463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -7.1503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    7.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    7.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -7.0764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -8.5804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -8.5064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -8.5064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178  -10.0105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918  -11.4405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -9.9365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -9.9365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptane sulfonamido amine

>  <INPUT>
DTXSID2070506

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2070506

>  <PREFERRED_NAME>
Perfluoroheptane sulfonamido amine

>  <CASRN>
67584-54-7

>  <INCHIKEY>
RFJQYRXZGNILIY-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H13F15N2O2S/c1-29(2)5-3-4-28-32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h28H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C12H13F15N2O2S

>  <AVERAGE_MASS>
534.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
534.045821286

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanenitrile
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.8970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.7034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.3215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -2.5578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -1.9823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.6181   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -3.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -2.6430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -1.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -3.8793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -3.3144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.9503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -4.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848   -3.9752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735   -2.6110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5241   -5.2114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -4.6466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9131   -5.3074   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanenitrile

>  <INPUT>
DTXSID20382153

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20382153

>  <PREFERRED_NAME>
Perfluoroheptanenitrile

>  <CASRN>
62038-08-8

>  <INCHIKEY>
NBBJALWGNSZLRP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanenitrile

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

>  <INCHI_STRING>
InChI=1S/C7F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20

>  <MOLECULAR_FORMULA>
C7F13N

>  <AVERAGE_MASS>
345.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
344.982315123

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanesulfonic acid
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5536   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.0728   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -1.3351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.6264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.1456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.6871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -1.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    1.7599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    0.2913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -1.1045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    1.8449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435    0.3641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -1.0317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163    1.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2971    0.4369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -0.9710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699    1.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8506    0.5098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9235   -0.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9235    2.0633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4042    0.5826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanesulfonic acid

>  <INPUT>
DTXSID8059920

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059920

>  <PREFERRED_NAME>
Perfluoroheptanesulfonic acid

>  <CASRN>
375-92-8

>  <INCHIKEY>
OYGQVDSRYXATEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluoroheptane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)

>  <MOLECULAR_FORMULA>
C7HF15O3S

>  <AVERAGE_MASS>
450.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
44

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.940687511

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanesulphonyl fluoride
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    0.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4052   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    1.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    3.1011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.1738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    3.1738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    4.6517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    4.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    4.7244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    6.2023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    6.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    6.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    7.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    7.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    7.8255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    9.3034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    9.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    9.3761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   10.8540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   12.4045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   10.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   10.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanesulphonyl fluoride

>  <INPUT>
DTXSID9059830

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059830

>  <PREFERRED_NAME>
Perfluoroheptanesulphonyl fluoride

>  <CASRN>
335-71-7

>  <INCHIKEY>
FBIOXUYLJVKPPG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluoroheptane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C7F16O2S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25

>  <MOLECULAR_FORMULA>
C7F16O2S

>  <AVERAGE_MASS>
452.11

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
33

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
451.936351022

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.3762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.8274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -4.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -4.2786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -4.2786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -5.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -5.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -7.2561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -7.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -7.1811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -8.7073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -8.6323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -8.6323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254  -10.1586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131  -10.8717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141  -10.8717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  1  22  -1
M  END
>  <Molecule Name>
Perfluoroheptanoate

>  <INPUT>
DTXSID60892483

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60892483

>  <PREFERRED_NAME>
Perfluoroheptanoate

>  <CASRN>
120885-29-2

>  <INCHIKEY>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-M

>  <IUPAC_NAME>
Tridecafluoroheptanoate

>  <SMILES>
[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)/p-1

>  <MOLECULAR_FORMULA>
C7F13O2

>  <AVERAGE_MASS>
363.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.969618939

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanoic acid
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.0875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    1.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.3632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.1751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.7759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.2626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.8634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -1.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    0.3502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    1.9509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -1.1005   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.4377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    2.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.0130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042    0.5253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166    2.1260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -0.9254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.6128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8677    2.0010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8802   -0.6253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanoic acid

>  <INPUT>
DTXSID1037303

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1037303

>  <PREFERRED_NAME>
Perfluoroheptanoic acid

>  <CASRN>
375-85-9

>  <INCHIKEY>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

>  <MOLECULAR_FORMULA>
C7HF13O2

>  <AVERAGE_MASS>
364.062

>  <NUMBER_OF_PUBMED_ARTICLES>
7

>  <PUBCHEM_DATA_SOURCES>
99

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.976895391

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanoic anhydride
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.6447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.8564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.7003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.0667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -1.9454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -3.1570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.3006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -3.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -3.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591   -1.9454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -4.5021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0705   -3.9574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -2.6123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035   -5.1691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156   -4.6355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4823   -6.0362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7606   -3.8018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1057   -4.4799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1724   -5.8806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4508   -3.6462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2845   -4.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8172   -2.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7959   -2.8236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6185   -4.0352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1400   -1.4785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1409   -1.9898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9636   -3.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4962   -0.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4860   -1.1561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3086   -2.3678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8079    0.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8311   -0.3224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6537   -1.5341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1419    1.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1762    0.5002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5213    1.3228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0099   -0.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5203    1.8453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanoic anhydride

>  <INPUT>
DTXSID80379822

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379822

>  <PREFERRED_NAME>
Perfluoroheptanoic anhydride

>  <CASRN>
78225-99-7

>  <INCHIKEY>
NWDZSYHMBYNCRO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14F26O3/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1(41)43-2(42)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40

>  <MOLECULAR_FORMULA>
C14F26O3

>  <AVERAGE_MASS>
710.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
709.943226098

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanoyl chloride
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.0947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.0474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.2049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    1.8898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    3.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    2.7437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    4.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    1.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    3.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    2.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    4.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864    4.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273    5.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    3.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439    5.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanoyl chloride

>  <INPUT>
DTXSID80382154

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80382154

>  <PREFERRED_NAME>
Perfluoroheptanoyl chloride

>  <CASRN>
52447-22-0

>  <INCHIKEY>
IAHVCTQMGIVZJU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C7ClF13O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7ClF13O

>  <AVERAGE_MASS>
382.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
381.9430084

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroheptanoyl fluoride
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    0.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.0843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.3234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    2.3956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    3.8643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    3.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    3.9366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    5.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    5.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    5.4775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    6.9462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    7.0184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    7.0184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    8.4871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    8.5593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    8.5593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   10.0280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   11.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   10.1002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   10.1002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroheptanoyl fluoride

>  <INPUT>
DTXSID4059918

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059918

>  <PREFERRED_NAME>
Perfluoroheptanoyl fluoride

>  <CASRN>
375-84-8

>  <INCHIKEY>
XLIFBQWTSCGUEB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohex-1-ene
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.8121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    2.4112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.3493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    0.9120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.2988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -0.3248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    1.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    3.1108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    0.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    2.5361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    3.9229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    1.2993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    3.3482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    4.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    2.1114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    4.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohex-1-ene

>  <INPUT>
DTXSID00226440

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00226440

>  <PREFERRED_NAME>
Perfluorohex-1-ene

>  <CASRN>
755-25-9

>  <INCHIKEY>
RMHCWMIZBMGHKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,6-Dodecafluorohex-1-ene

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

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(2(8)9)3(10,11)4(12,13)5(14,15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexadecane
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    2.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -0.4532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.5971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.9784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.3957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.7769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    1.1439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    3.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    4.5755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    3.9928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    5.3740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    2.7410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    4.7913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    6.1726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798    3.5395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625    5.5899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639    6.9711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    4.3381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143    6.3884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    7.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833    5.1366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661    7.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    5.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675    8.5682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178    7.9855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1977    6.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193    9.3668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696    8.7841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4387    7.5323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9711   10.1653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0214    9.5826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    8.3308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229   10.9639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2732   10.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    9.1294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4746   11.7625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   11.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1940    9.9279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7264   12.5610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7768   11.9783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4458   10.7265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9782   13.3596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0285   12.7768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2803   13.5754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6976   11.5250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2300   14.1581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexadecane

>  <INPUT>
DTXSID40188997

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40188997

>  <PREFERRED_NAME>
Perfluorohexadecane

>  <CASRN>
355-49-7

>  <INCHIKEY>
AQPUCGPFMVEJGS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetratriacontafluorohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16F34/c17-1(18,3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)47)2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(48,49)50

>  <MOLECULAR_FORMULA>
C16F34

>  <AVERAGE_MASS>
838.122

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
837.945707542

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexadecanoic acid
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    1.6744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.1499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    1.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -1.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    0.2999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -1.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    0.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    1.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -1.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    0.4498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221    2.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221   -0.9997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1466    0.5248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716    2.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716   -0.9247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    0.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    2.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211   -0.8497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0456    0.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9706    2.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9706   -0.7747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4951    0.7497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202    2.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202   -0.6998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447    0.8247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8697    2.4242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8697   -0.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3942    0.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3192    2.4992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3192   -0.5498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8437    0.9747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7687    2.5741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7687   -0.4748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2932    1.0496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182    2.6491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   -0.3999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7427    1.1246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6677    2.7241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6677   -0.3249   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1922    1.1996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9045   -0.0375   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9045    2.5866   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexadecanoic acid

>  <INPUT>
DTXSID1070800

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1070800

>  <PREFERRED_NAME>
Perfluorohexadecanoic acid

>  <CASRN>
67905-19-5

>  <INCHIKEY>
OJMBMWRMTMHMSZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hentriacontafluorohexadecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)

>  <MOLECULAR_FORMULA>
C16HF31O2

>  <AVERAGE_MASS>
814.132

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
813.948152325

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexadecyl iodide
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -1.1599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -2.4101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -1.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.9942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -2.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -3.5700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.3649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -1.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -0.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -2.1390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -3.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -3.0879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261   -0.9640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3299    0.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    0.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1283   -1.7624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0321   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304   -0.7682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7493    0.3615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1074    0.3615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7434   -1.7624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0053   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6472   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4456   -0.7682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3644    0.3615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7225    0.3615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3586   -1.7624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6205   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2624   -2.7114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0607   -0.7833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9645    0.3465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3377    0.3465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7629   -1.5816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0398   -2.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6817   -2.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4499   -0.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3537    0.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7118    0.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3780   -1.5816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6550   -2.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2969   -2.5306   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8391   -0.7230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1044   -1.2653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7429    0.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1010    0.4067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexadecyl iodide

>  <INPUT>
DTXSID5059878

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059878

>  <PREFERRED_NAME>
Perfluorohexadecyl iodide

>  <CASRN>
355-50-0

>  <INCHIKEY>
LEILRZKFWLKYCT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-Tritriacontafluoro-16-iodohexadecane

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

>  <INCHI_STRING>
InChI=1S/C16F33I/c17-1(18,3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)47)2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(48,49)50

>  <MOLECULAR_FORMULA>
C16F33I

>  <AVERAGE_MASS>
946.028

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
945.85177

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.6163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.0879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    3.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    4.6319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    6.1758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    6.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    6.2482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    7.7198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    7.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    7.7922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    9.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   10.8077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    9.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    9.3361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexane

>  <INPUT>
DTXSID7046548

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7046548

>  <PREFERRED_NAME>
Perfluorohexane

>  <CASRN>
355-42-0

>  <INCHIKEY>
ZJIJAJXFLBMLCK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetradecafluorohexane

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

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

>  <MOLECULAR_FORMULA>
C6F14

>  <AVERAGE_MASS>
338.044

>  <NUMBER_OF_PUBMED_ARTICLES>
105

>  <PUBCHEM_DATA_SOURCES>
91

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
337.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexane sulfonamido amine oxide
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4152   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -2.1106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.6348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.6348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    3.1232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -3.5258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    3.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    3.1964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    4.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -4.2213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    4.7581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    6.2465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -5.6365   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    6.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    6.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    7.8081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -5.5633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -7.0517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -5.5633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    7.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    7.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    9.3697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   10.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    9.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    9.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
>  <Molecule Name>
Perfluorohexane sulfonamido amine oxide

>  <INPUT>
DTXSID90892956

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90892956

>  <PREFERRED_NAME>
Perfluorohexane sulfonamido amine oxide

>  <CASRN>
30295-56-8

>  <INCHIKEY>
AJHOIKIILYAOBA-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N-Dimethyl-3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]propan-1-amine N-oxide

>  <SMILES>
CN(C)(=O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H13F13N2O3S/c1-26(2,27)5-3-4-25-30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C11H13F13N2O3S

>  <AVERAGE_MASS>
500.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
500.04392958

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanedioic acid
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.7235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    0.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.9585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    2.0458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    0.7360   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -2.6820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -3.1934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -2.3826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -3.9169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -4.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -5.1394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -5.6633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -6.8983   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -5.5885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanedioic acid

>  <INPUT>
DTXSID4059833

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4059833

>  <PREFERRED_NAME>
Perfluorohexanedioic acid

>  <CASRN>
336-08-3

>  <INCHIKEY>
AXRSOGFYDSXLQX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluorohexanedioic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)

>  <MOLECULAR_FORMULA>
C6H2F8O4

>  <AVERAGE_MASS>
290.065

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
289.982533848

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanesulfonamide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.2387   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    1.3669   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.7902   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -1.9008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.3242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -3.2250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -2.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -1.2814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -3.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -3.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246   -1.9435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -4.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2013   -3.9725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5681   -4.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.6056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -5.2112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanesulfonamide

>  <INPUT>
DTXSID50469320

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50469320

>  <PREFERRED_NAME>
Perfluorohexanesulfonamide

>  <CASRN>
41997-13-1

>  <INCHIKEY>
WDZLGCSJJWEQJO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonamide

>  <SMILES>
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F13NO2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)

>  <MOLECULAR_FORMULA>
C6H2F13NO2S

>  <AVERAGE_MASS>
399.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
398.959865601

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanesulfonate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.0747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.3691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.6679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    1.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    0.2240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    1.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    0.2987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -1.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    1.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    0.3734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -1.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    1.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -0.9957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883    2.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  1   4  -1
M  END
>  <Molecule Name>
Perfluorohexanesulfonate

>  <INPUT>
DTXSID80873012

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80873012

>  <PREFERRED_NAME>
Perfluorohexanesulfonate

>  <CASRN>
108427-53-8

>  <INCHIKEY>
QZHDEAJFRJCDMF-UHFFFAOYSA-M

>  <IUPAC_NAME>
Tridecafluorohexane-1-sulfonate

>  <SMILES>
[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1

>  <MOLECULAR_FORMULA>
C6F13O3S

>  <AVERAGE_MASS>
399.1

>  <NUMBER_OF_PUBMED_ARTICLES>
78

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
398.936604733

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanesulfonic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    1.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    3.1022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    3.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    3.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    4.6533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    4.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    4.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    6.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    6.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    7.7556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    7.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147    7.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    9.3067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   10.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    9.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    9.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanesulfonic acid

>  <INPUT>
DTXSID7040150

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7040150

>  <PREFERRED_NAME>
Perfluorohexanesulfonic acid

>  <CASRN>
355-46-4

>  <INCHIKEY>
QZHDEAJFRJCDMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluorohexane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)

>  <MOLECULAR_FORMULA>
C6HF13O3S

>  <AVERAGE_MASS>
400.11

>  <NUMBER_OF_PUBMED_ARTICLES>
78

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.943881185

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4057   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    1.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    3.1022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    3.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    3.1749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    4.6533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    4.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    4.7260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    6.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    6.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.2772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    7.7556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    7.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147    7.8283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    9.3067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   10.8578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    9.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    9.3794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanesulfonyl fluoride

>  <INPUT>
DTXSID3059973

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059973

>  <PREFERRED_NAME>
Perfluorohexanesulfonyl fluoride

>  <CASRN>
423-50-7

>  <INCHIKEY>
HSDJWNJDPDJOEV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluorohexane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C6F14O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22

>  <MOLECULAR_FORMULA>
C6F14O2S

>  <AVERAGE_MASS>
402.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.939544696

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanoic acid
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.6171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.6171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    3.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    4.6340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    4.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    4.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    6.1786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    6.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    6.2511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    7.7233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    7.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    7.7957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    9.2680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   10.0524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   10.0524   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanoic acid

>  <INPUT>
DTXSID3031862

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3031862

>  <PREFERRED_NAME>
Perfluorohexanoic acid

>  <CASRN>
307-24-4

>  <INCHIKEY>
PXUULQAPEKKVAH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorohexanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

>  <MOLECULAR_FORMULA>
C6HF11O2

>  <AVERAGE_MASS>
314.054

>  <NUMBER_OF_PUBMED_ARTICLES>
41

>  <PUBCHEM_DATA_SOURCES>
85

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
313.980089065

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanoic anhydride
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.4598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    2.9196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    2.1773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.8907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.4206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    2.3505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.3216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.9897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.7814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -0.2474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -1.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    1.2124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.8165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -2.1278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -1.3855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3834    0.6433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.9299   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    0.8783   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6102   -0.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927   -1.5711   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0452   -0.0247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102    1.5587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1318   -1.4598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803    0.2103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452    1.7938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669   -1.2247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9153    0.4454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6803    2.0288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019   -0.9897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3503    0.6804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    2.2639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4369   -0.7546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7854    0.9155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5503    2.4989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8720   -0.5196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2204    1.1505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanoic anhydride

>  <INPUT>
DTXSID20897015

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897015

>  <PREFERRED_NAME>
Perfluorohexanoic anhydride

>  <CASRN>
308-13-4

>  <INCHIKEY>
ZWOIEMQQRPMRSE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorohexanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F22O3/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)1(35)37-2(36)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)34

>  <MOLECULAR_FORMULA>
C12F22O3

>  <AVERAGE_MASS>
610.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
609.949613446

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexanoyl fluoride
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.7820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.0842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.3942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    3.8620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    3.9342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    3.9342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    5.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    5.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    5.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    6.9419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    7.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    7.0141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    8.4819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   10.0219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    8.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    8.5541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexanoyl fluoride

>  <INPUT>
DTXSID0059877

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059877

>  <PREFERRED_NAME>
Perfluorohexanoyl fluoride

>  <CASRN>
355-38-4

>  <INCHIKEY>
XATLHBQMSOZWBO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorohexanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C6F12O/c7-1(19)2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6F12O

>  <AVERAGE_MASS>
316.046

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
315.975752576

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexyl phosphonic acid
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.0747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.3691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.6679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.1494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.2945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    1.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    0.2240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.2198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    1.8172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    0.2987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -1.1451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    1.8919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    0.3734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -1.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    1.9666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.4481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.5228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -0.9957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883    2.0413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexyl phosphonic acid

>  <INPUT>
DTXSID90880439

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880439

>  <PREFERRED_NAME>
Perfluorohexyl phosphonic acid

>  <CASRN>
40143-76-8

>  <INCHIKEY>
AGCUFKNHQDVTAD-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Tridecafluorohexyl)phosphonic acid

>  <SMILES>
OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)

>  <MOLECULAR_FORMULA>
C6H2F13O3P

>  <AVERAGE_MASS>
400.032

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.953397041

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexylbromide
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    3.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    3.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    2.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    4.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    5.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    6.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexylbromide

>  <INPUT>
DTXSID80187141

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80187141

>  <PREFERRED_NAME>
Perfluorohexylbromide

>  <CASRN>
335-56-8

>  <INCHIKEY>
JTYRBFORUCBNHJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20

>  <MOLECULAR_FORMULA>
C6BrF13

>  <AVERAGE_MASS>
398.949

>  <NUMBER_OF_PUBMED_ARTICLES>
5

>  <PUBCHEM_DATA_SOURCES>
68

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.897579

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexylchloride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.7989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.3967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.7785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    3.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    1.9432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.5774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    3.9944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    2.7421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.3763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    4.7933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    5.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    3.5410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    6.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexylchloride

>  <INPUT>
DTXSID80188996

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80188996

>  <PREFERRED_NAME>
Perfluorohexylchloride

>  <CASRN>
355-41-9

>  <INCHIKEY>
BDUCYIFEYLMINO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6ClF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20

>  <MOLECULAR_FORMULA>
C6ClF13

>  <AVERAGE_MASS>
354.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
35

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
353.9480938

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorohexylperfluorooctyl phosphinic acid
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.4212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.0490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.6172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -1.3722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    1.6663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -1.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    1.6663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -1.3232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    0.1470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    1.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.2252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -1.2742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    0.1960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.8623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.3921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    1.7643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.2252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    0.2450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220    1.9603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -1.0292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    0.4901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.8133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081   -1.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273    0.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8902    2.0583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392   -0.9311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4094    0.5881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.3431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    1.8623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -1.1272   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4584    2.1563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5074   -0.8331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9777    0.6861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0267    2.2543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757   -0.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5459    0.7841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1141    0.8821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5949    2.3524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6439   -0.6371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorohexylperfluorooctyl phosphinic acid

>  <INPUT>
DTXSID30896594

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896594

>  <PREFERRED_NAME>
Perfluorohexylperfluorooctyl phosphinic acid

>  <CASRN>
610800-34-5

>  <INCHIKEY>
CQORQFOHIKVJET-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptadecafluorooctyl)(tridecafluorohexyl)phosphinic acid

>  <SMILES>
OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C14HF30O2P/c15-1(16,3(19,20)7(27,28)11(35,36)37)2(17,18)5(23,24)9(31,32)13(41,42)47(45,46)14(43,44)10(33,34)6(25,26)4(21,22)8(29,30)12(38,39)40/h(H,45,46)

>  <MOLECULAR_FORMULA>
C14HF30O2P

>  <AVERAGE_MASS>
802.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
801.92351116

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisobutyl ethyl ether
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.5988   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    2.1048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.8941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    0.8298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    3.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.2226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    0.2631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.8536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    4.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    4.7155   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    6.0107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    7.3262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisobutyl ethyl ether

>  <INPUT>
DTXSID5073119

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5073119

>  <PREFERRED_NAME>
Perfluoroisobutyl ethyl ether

>  <CASRN>
163702-06-5

>  <INCHIKEY>
SQEGLLMNIBLLNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane

>  <SMILES>
CCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3

>  <MOLECULAR_FORMULA>
C6H5F9O

>  <AVERAGE_MASS>
264.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
27

>  <CPDAT_COUNT>
4

>  <MONOISOTOPIC_MASS>
264.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisobutyl methyl ether
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.3354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.6268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.1457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.6996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.2626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    3.2536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.7725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -2.0396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -2.6709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -3.3629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisobutyl methyl ether

>  <INPUT>
DTXSID5042326

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5042326

>  <PREFERRED_NAME>
Perfluoroisobutyl methyl ether

>  <CASRN>
163702-08-7

>  <INCHIKEY>
DJXNLVJQMJNEMN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3-Hexafluoro-3-methoxy-2-(trifluoromethyl)propane

>  <SMILES>
COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F9O

>  <AVERAGE_MASS>
250.064

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
37

>  <MONOISOTOPIC_MASS>
250.004018184

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisobutyric acid
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.7044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.8502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.4088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -2.6112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.0607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -2.1011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.2874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    0.7287   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -2.7934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -0.7530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -3.3035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisobutyric acid

>  <INPUT>
DTXSID10187139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10187139

>  <PREFERRED_NAME>
Perfluoroisobutyric acid

>  <CASRN>
335-10-4

>  <INCHIKEY>
YJDMCDWHXOSSHI-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanoic acid

>  <SMILES>
OC(=O)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4HF7O2/c5-2(1(12)13,3(6,7)8)4(9,10)11/h(H,12,13)

>  <MOLECULAR_FORMULA>
C4HF7O2

>  <AVERAGE_MASS>
214.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
213.986476413

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisoheptyl Iodide
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    0.1455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.6244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.6971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.1760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    3.2487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    3.2487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    4.7276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    4.8004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    3.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    6.2792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    6.3520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    6.3520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    7.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    6.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    7.9036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    4.9458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    9.3825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    8.7522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    7.9036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisoheptyl Iodide

>  <INPUT>
DTXSID2063050

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2063050

>  <PREFERRED_NAME>
Perfluoroisoheptyl Iodide

>  <CASRN>
3486-08-6

>  <INCHIKEY>
OUFXTVSYOAPUKM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-iodo-2-(trifluoromethyl)hexane

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

>  <INCHI_STRING>
InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23

>  <MOLECULAR_FORMULA>
C7F15I

>  <AVERAGE_MASS>
495.958

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
495.88052

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisohexane
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -1.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.6145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.0361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.5542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -3.3133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -2.7952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470   -4.0121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -4.0121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -1.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -5.2290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -3.2289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -5.2290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555   -0.7711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1206   -2.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -0.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisohexane

>  <INPUT>
DTXSID40188992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40188992

>  <PREFERRED_NAME>
Perfluoroisohexane

>  <CASRN>
355-04-4

>  <INCHIKEY>
ROVMKEZVKFJNBD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(trifluoromethyl)pentane

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

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

>  <MOLECULAR_FORMULA>
C6F14

>  <AVERAGE_MASS>
338.044

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
52

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
337.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroisononyl iodide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.3418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -1.3418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -2.7567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    0.2196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.2686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.6835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.2928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.6104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    0.3659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -1.1222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -2.5372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    0.4391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799   -1.0490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -2.1712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531    0.5123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4412   -0.9758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0025   -0.9026   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5144   -2.3908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5144    0.5855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5876   -3.8058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994   -2.3176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757   -2.3176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5876    2.1468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    1.5125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757    0.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroisononyl iodide

>  <INPUT>
DTXSID7061221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7061221

>  <PREFERRED_NAME>
Perfluoroisononyl iodide

>  <CASRN>
865-77-0

>  <INCHIKEY>
VRJGWRPPKVEMMR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-8-iodo-2-(trifluoromethyl)octane

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

>  <INCHI_STRING>
InChI=1S/C9F19I/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F19I

>  <AVERAGE_MASS>
595.973

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
38

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
595.87413

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoromethoxypropionic acid methyl ester
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.8258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.1761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.3906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.6516   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.0155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.3658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -0.2009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    1.7297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -0.8369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514   -0.2567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -1.6627   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    0.5691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -0.0670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoromethoxypropionic acid methyl ester

>  <INPUT>
DTXSID80189069

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80189069

>  <PREFERRED_NAME>
Perfluoromethoxypropionic acid methyl ester

>  <CASRN>
356-69-4

>  <INCHIKEY>
CTFPDAPIMZVSSO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoate

>  <SMILES>
COC(=O)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F7O3/c1-14-2(13)3(6,7)4(8,9)15-5(10,11)12/h1H3

>  <MOLECULAR_FORMULA>
C5H3F7O3

>  <AVERAGE_MASS>
244.065

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
243.997041098

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoromethoxypropionyl fluoride
Actelion Java MolfileCreator 1.0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.7188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -2.1563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.4623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.3346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.6978   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.2841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    4.8703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    3.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    3.3584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoromethoxypropionyl fluoride

>  <INPUT>
DTXSID6074914

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6074914

>  <PREFERRED_NAME>
Perfluoromethoxypropionyl fluoride

>  <CASRN>
425-38-7

>  <INCHIKEY>
ZAKJNULOUJTZMO-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3-Tetrafluoro-3-(trifluoromethoxy)propanoyl fluoride

>  <SMILES>
FC(=O)C(F)(F)C(F)(F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C4F8O2/c5-1(13)2(6,7)3(8,9)14-4(10,11)12

>  <MOLECULAR_FORMULA>
C4F8O2

>  <AVERAGE_MASS>
232.029

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
231.977054544

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoromethylcyclohexane
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    1.1856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.1452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.9720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.9720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    3.5206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    1.9962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    3.5206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    4.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    4.2949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    3.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    4.8394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    5.6621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    5.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    7.0292   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    6.4485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    5.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoromethylcyclohexane

>  <INPUT>
DTXSID5059874

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5059874

>  <PREFERRED_NAME>
Perfluoromethylcyclohexane

>  <CASRN>
355-02-2

>  <INCHIKEY>
QIROQPWSJUXOJC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro(trifluoromethyl)cyclohexane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C7F14

>  <AVERAGE_MASS>
350.055

>  <NUMBER_OF_PUBMED_ARTICLES>
12

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.977644282

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoromethylcyclopentane
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    0.3864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    0.4589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    1.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.9299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    0.2174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    1.9322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    3.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.3043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    2.7776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    1.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    2.3066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    3.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    3.9248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    5.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    3.0312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    4.9634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoromethylcyclopentane

>  <INPUT>
DTXSID7061982

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7061982

>  <PREFERRED_NAME>
Perfluoromethylcyclopentane

>  <CASRN>
1805-22-7

>  <INCHIKEY>
BCNXQFASJTYKDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoro(trifluoromethyl)cyclopentane

>  <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6F12/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11

>  <MOLECULAR_FORMULA>
C6F12

>  <AVERAGE_MASS>
300.047

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
48

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
299.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoronon-1-ene
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.7069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -2.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.6454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.6216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    0.7313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -1.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168   -2.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    0.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -2.0232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567   -0.6703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575   -3.2299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1173   -2.7180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   -1.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -3.9246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4702   -3.4249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2624   -2.0720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7755   -4.6315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8231   -4.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6153   -2.7667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284   -5.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1760   -4.8265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5289   -5.5212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9682   -3.4736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812   -6.0331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoronon-1-ene

>  <INPUT>
DTXSID10191034

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10191034

>  <PREFERRED_NAME>
Perfluoronon-1-ene

>  <CASRN>
376-22-7

>  <INCHIKEY>
UAFOIVDGAVVKTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Octadecafluoronon-1-ene

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

>  <INCHI_STRING>
InChI=1S/C9F18/c10-1(2(11)12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononadecanoic acid
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.1998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.7983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -1.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    0.2997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    1.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    0.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -1.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.4995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.0980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916    0.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.1979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -0.8492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1402    0.6993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    2.2978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   -0.7493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5888    0.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4889    2.3977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5389   -0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0375    0.8991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9376    2.4976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -0.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861    0.9990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862    2.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361   -0.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9347    1.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8348    2.6974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847   -0.3497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3833    1.1988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2834    2.7973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3333   -0.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8319    1.2988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7320    2.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7819   -0.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2805    1.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1806    2.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7291    1.4986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6292    3.0970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6791    0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1777    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0778    3.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1277    0.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6263    1.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5264    3.2968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5764    0.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0749    1.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9750    3.3967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0250    0.3497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5235    1.8982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2603    0.6744   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2228    3.2968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononadecanoic acid

>  <INPUT>
DTXSID00896622

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00896622

>  <PREFERRED_NAME>
Perfluorononadecanoic acid

>  <CASRN>
133921-38-7

>  <INCHIKEY>
OOIOCQXPBHHQGB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptatriacontafluorononadecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C19HF37O2/c20-2(21,1(57)58)3(22,23)4(24,25)5(26,27)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)11(38,39)12(40,41)13(42,43)14(44,45)15(46,47)16(48,49)17(50,51)18(52,53)19(54,55)56/h(H,57,58)

>  <MOLECULAR_FORMULA>
C19HF37O2

>  <AVERAGE_MASS>
964.156

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
963.938571303

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononane
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.6609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -2.5584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -1.9828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -3.2194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -3.8910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -3.3153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -4.5519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -3.9763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759   -2.6117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -5.2128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -4.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404   -3.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906   -5.8844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9160   -5.3088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7049   -3.9443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444   -6.5454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805   -5.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   -6.6413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0694   -4.6159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6089   -7.2169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononane

>  <INPUT>
DTXSID60334479

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60334479

>  <PREFERRED_NAME>
Perfluorononane

>  <CASRN>
375-96-2

>  <INCHIKEY>
UVWPNDVAQBNQBG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Icosafluorononane

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

>  <INCHI_STRING>
InChI=1S/C9F20/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29

>  <MOLECULAR_FORMULA>
C9F20

>  <AVERAGE_MASS>
488.067

>  <NUMBER_OF_PUBMED_ARTICLES>
7

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
487.96806326

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononane sulfonamido ammonium iodide
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    1.5096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.3066   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    0.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.6629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    1.9578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -0.9199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    0.8963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.9696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.4718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.4059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    1.3445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -3.3259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    2.8541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.0236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    1.7927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -3.6325   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866    0.4246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    3.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481    2.2408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -3.9392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -5.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -2.1229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    3.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9962    0.8727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577    2.6890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5059    1.3209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511    4.1986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5673    3.1372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2607    4.6468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0155    1.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0769    3.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5251    2.2172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7703    5.0950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5865    4.0335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2799    5.5431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0347    2.6654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0962    4.4817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <Molecule Name>
Perfluorononane sulfonamido ammonium iodide

>  <INPUT>
DTXSID40893256

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40893256

>  <PREFERRED_NAME>
Perfluorononane sulfonamido ammonium iodide

>  <CASRN>
69091-20-9

>  <INCHIKEY>
IEIYQVSGMNXXNU-UHFFFAOYSA-N

>  <IUPAC_NAME>
N,N,N-Trimethyl-3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfinyl)amino]propan-1-aminium

>  <SMILES>
C[N+](C)(C)CCCNS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H16F19N2OS/c1-36(2,3)6-4-5-35-38(37)15(33,34)13(28,29)11(24,25)9(20,21)7(16,17)8(18,19)10(22,23)12(26,27)14(30,31)32/h35H,4-6H2,1-3H3/q+1

>  <MOLECULAR_FORMULA>
C15H16F19N2OS

>  <AVERAGE_MASS>
633.34

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
633.067445834

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononanesulfonic acid
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.0747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4451   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -1.3703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.6693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.2956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    1.7441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    0.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -1.2208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    1.8188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    0.2990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -1.1461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056    1.8936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    0.3737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.0714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.9683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    0.4485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.9966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958    2.0431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156    0.5232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -0.9219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    2.1178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607    0.5980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4859   -0.8471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4859    2.1925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058    0.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509    0.7475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310   -0.7724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310    2.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononanesulfonic acid

>  <INPUT>
DTXSID8071356

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8071356

>  <PREFERRED_NAME>
Perfluorononanesulfonic acid

>  <CASRN>
68259-12-1

>  <INCHIKEY>
MNEXVZFQQPKDHC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonadecafluorononane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9HF19O3S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h(H,29,30,31)

>  <MOLECULAR_FORMULA>
C9HF19O3S

>  <AVERAGE_MASS>
550.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
549.934300163

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.0726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.4045   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.0996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    3.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    4.6494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    4.7220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    4.7220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    6.1992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    6.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    6.2718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    7.7490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    7.8216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    7.8216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    9.2987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    9.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    9.3714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   10.8485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   10.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   10.9212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   12.3983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   12.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   12.4710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   13.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   15.4979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   14.0208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   14.0208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononanesulfonyl fluoride

>  <INPUT>
DTXSID3071351

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071351

>  <PREFERRED_NAME>
Perfluorononanesulfonyl fluoride

>  <CASRN>
68259-06-3

>  <INCHIKEY>
NBFKXQZHVNHRSB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonadecafluorononane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C9F20O2S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31

>  <MOLECULAR_FORMULA>
C9F20O2S

>  <AVERAGE_MASS>
552.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
551.929963674

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononanoic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    0.2359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    1.8254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.2045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.4719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    2.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.9686   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.7078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    2.2972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    0.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    2.5332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -0.4967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -0.2608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    1.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    3.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295   -0.0248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830    1.6515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8470    3.2410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    0.2111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5234    1.8875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875    3.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103    0.4470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    2.1234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7585    0.9810   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    3.5886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononanoic acid

>  <INPUT>
DTXSID8031863

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8031863

>  <PREFERRED_NAME>
Perfluorononanoic acid

>  <CASRN>
375-95-1

>  <INCHIKEY>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorononanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

>  <MOLECULAR_FORMULA>
C9HF17O2

>  <AVERAGE_MASS>
464.078

>  <NUMBER_OF_PUBMED_ARTICLES>
16

>  <PUBCHEM_DATA_SOURCES>
94

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
463.970508043

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorononanoyl chloride
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.6489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.0833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    1.5710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.0473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    1.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    2.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.1935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.8898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    3.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    2.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    4.1097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    1.4913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    3.5746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.9521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942    2.3338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    4.4171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3464    3.1762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437    5.7946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270    5.2595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    4.0186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0846    6.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    6.1019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    6.9558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282    4.8611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    7.4794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorononanoyl chloride

>  <INPUT>
DTXSID00379925

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00379925

>  <PREFERRED_NAME>
Perfluorononanoyl chloride

>  <CASRN>
52447-23-1

>  <INCHIKEY>
MPWXHQITWLFMQM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorononanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C9ClF17O/c10-1(28)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27

>  <MOLECULAR_FORMULA>
C9ClF17O

>  <AVERAGE_MASS>
482.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
481.9366211

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooct-1-ene
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.8108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    2.4075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    0.0873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.3597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.8981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.2828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -0.3368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.7090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    3.0936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.4740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.5198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    3.9044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    1.2848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    3.3306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    4.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1207    2.0957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    4.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681    2.9065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338    5.5261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8796    4.9523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145    5.7631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6031    3.7173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0688    6.3369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooct-1-ene

>  <INPUT>
DTXSID40204489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40204489

>  <PREFERRED_NAME>
Perfluorooct-1-ene

>  <CASRN>
559-14-8

>  <INCHIKEY>
YCBPKOZNGFQMPB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Hexadecafluorooct-1-ene

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

>  <INCHI_STRING>
InChI=1S/C8F16/c9-1(2(10)11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24

>  <MOLECULAR_FORMULA>
C8F16

>  <AVERAGE_MASS>
400.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
399.974450608

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctadecanoic acid
Actelion Java MolfileCreator 1.0

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.0999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    1.6984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.1998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -1.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    1.7983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.2997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.1489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    0.3996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -1.0490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    1.9982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    0.4995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934   -0.9491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    2.0981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6920    0.5994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420   -0.8492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    2.1980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.6994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907   -0.7493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407    2.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5893    0.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5393   -0.6494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894    2.3978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0380    0.8992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9880   -0.5495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380    2.4977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4866    0.9991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367   -0.4496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3867    2.5976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9353    1.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8853   -0.3497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8354    2.6975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3839    1.1989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3340   -0.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2840    2.7974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8326    1.2988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7826   -0.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7327    2.8973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2813    1.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2313   -0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1814    2.9972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7299    1.4986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6800    0.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6300    3.0971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1786    1.5985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1286    0.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0787    3.1970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6272    1.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5773    0.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5273    3.2970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0759    1.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7753    3.1970   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8127    0.5745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctadecanoic acid

>  <INPUT>
DTXSID1066071

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1066071

>  <PREFERRED_NAME>
Perfluorooctadecanoic acid

>  <CASRN>
16517-11-6

>  <INCHIKEY>
ZTSDOGSKTICNPQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentatriacontafluorooctadecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)

>  <MOLECULAR_FORMULA>
C18HF35O2

>  <AVERAGE_MASS>
914.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
40

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
913.941764977

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctadecyl iodide
Actelion Java MolfileCreator 1.0

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.4559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.4799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.1684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -0.2527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    1.2874   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -1.6484   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -0.3369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    1.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -1.7326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7005   -0.4211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291    1.1190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163   -1.8168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406   -0.5053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4692    1.0348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1564   -1.9011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7807   -0.5896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0093    0.9505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6965   -1.9853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -0.6738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5494    0.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2366   -2.0695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8609   -0.7580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0896    0.7821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7767   -2.1537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4010   -0.8422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6297    0.6979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3168   -2.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9412   -0.9265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1698    0.6136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8569   -2.3222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4813   -1.0107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7099    0.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3970   -2.4064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0214   -1.0949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500    0.4452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9371   -2.4906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5615   -1.1791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7901    0.3610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4772   -2.5749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1016   -1.2634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3302    0.2767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0173   -2.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6417   -1.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8703    0.1925   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5575   -2.7433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1818   -1.4318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4104    0.1083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0976   -2.8275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.7219   -1.5160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2620   -1.6003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9505    0.0241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6377   -2.9118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctadecyl iodide

>  <INPUT>
DTXSID9067514

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9067514

>  <PREFERRED_NAME>
Perfluorooctadecyl iodide

>  <CASRN>
29809-35-6

>  <INCHIKEY>
PDUYKNDSQRUXSC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-Heptatriacontafluoro-18-iodooctadecane

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

>  <INCHI_STRING>
InChI=1S/C18F37I/c19-1(20,3(23,24)5(27,28)7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)53)2(21,22)4(25,26)6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(54,55)56

>  <MOLECULAR_FORMULA>
C18F37I

>  <AVERAGE_MASS>
1046.043

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1045.84539

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctan-2-yl carbamate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -2.8241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -4.2736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -5.7232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -7.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -7.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.6972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -8.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -8.6223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248  -10.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247  -10.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243  -10.0718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998  -11.5963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366  -11.3089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748  -13.0458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993  -11.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497  -11.5213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118  -12.5460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361  -11.2339   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctan-2-yl carbamate

>  <INPUT>
DTXSID30896716

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896716

>  <PREFERRED_NAME>
Perfluorooctan-2-yl carbamate

>  <CASRN>
92681-65-7

>  <INCHIKEY>
MUVDADSEPBGINH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctan-2-yl carbamate

>  <SMILES>
NC(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H2F17NO2/c10-2(11,4(14,15)6(18,19)8(21,22)23)3(12,13)5(16,17)7(20,9(24,25)26)29-1(27)28/h(H2,27,28)

>  <MOLECULAR_FORMULA>
C9H2F17NO2

>  <AVERAGE_MASS>
479.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
478.981407079

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanal
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.8004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.1847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.4543   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.6007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.9851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    0.3461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.4011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.7855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    1.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    3.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    4.5858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    1.9468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    4.0018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    5.3862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    2.7472   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    4.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982    3.5475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    6.1865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    5.6025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    4.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    6.9869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369    6.4028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2915    5.7323   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanal

>  <INPUT>
DTXSID70336429

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70336429

>  <PREFERRED_NAME>
Perfluorooctanal

>  <CASRN>
335-60-4

>  <INCHIKEY>
QIYBNKVPACGQCB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanal

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

>  <INCHI_STRING>
InChI=1S/C8HF15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H

>  <MOLECULAR_FORMULA>
C8HF15O

>  <AVERAGE_MASS>
398.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
397.978787097

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanamide
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.6175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    2.9985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    2.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.8073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    3.2349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    4.6160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    2.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    4.0437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    5.4247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    4.8524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998    3.6206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    6.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223    5.6611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    4.4294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    7.0422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    6.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794    8.0624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0858    5.7482   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanamide

>  <INPUT>
DTXSID60195123

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60195123

>  <PREFERRED_NAME>
Perfluorooctanamide

>  <CASRN>
423-54-1

>  <INCHIKEY>
UGMUDSKJLAUMTC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F15NO/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H2,24,25)

>  <MOLECULAR_FORMULA>
C8H2F15NO

>  <AVERAGE_MASS>
413.086

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
45

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.989686133

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanamidine
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.8089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.1902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    1.6178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.9991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.3858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.4267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    3.8080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    3.2355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    4.6169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    2.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    5.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    2.8124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    4.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    3.6089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    6.2222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    5.6497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    4.4178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    7.0311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559    6.4586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    8.0515   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879    5.7369   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanamidine

>  <INPUT>
DTXSID70381151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70381151

>  <PREFERRED_NAME>
Perfluorooctanamidine

>  <CASRN>
307-31-3

>  <INCHIKEY>
VHJKOLAKAFYZMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanimidamide

>  <SMILES>
NC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H3F15N2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H3,24,25)

>  <MOLECULAR_FORMULA>
C8H3F15N2

>  <AVERAGE_MASS>
412.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.00567055

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctane
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.5066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.5315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.1743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    1.4194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.6186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.2615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -1.7058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -0.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    1.2451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -1.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -0.4358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.1579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -1.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    1.0708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294   -1.9673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102   -0.6101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    0.9836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737   -2.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -0.6973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   -0.7844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    0.8965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180   -2.1416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctane

>  <INPUT>
DTXSID0059794

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059794

>  <PREFERRED_NAME>
Perfluorooctane

>  <CASRN>
307-34-6

>  <INCHIKEY>
YVBBRRALBYAZBM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octadecafluorooctane

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

>  <INCHI_STRING>
InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

>  <MOLECULAR_FORMULA>
C8F18

>  <AVERAGE_MASS>
438.059

>  <NUMBER_OF_PUBMED_ARTICLES>
183

>  <PUBCHEM_DATA_SOURCES>
80

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
437.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctane sulfonamido amine
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.0740   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.5796   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.3574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.3574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    3.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -2.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.7889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -4.2944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    4.7634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -4.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -4.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -5.7259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    6.3429   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -5.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -5.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -7.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    7.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    7.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -7.0833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -7.0833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -8.5888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -8.5148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -8.5148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183  -10.0203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -9.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -9.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923  -11.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664  -12.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -11.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719  -11.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctane sulfonamido amine

>  <INPUT>
DTXSID9065443

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9065443

>  <PREFERRED_NAME>
Perfluorooctane sulfonamido amine

>  <CASRN>
13417-01-1

>  <INCHIKEY>
MSJXTBMNRCTIDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H13F17N2O2S

>  <AVERAGE_MASS>
584.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.042627612

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanedioic acid
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -2.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.9563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.4236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -3.4016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.1463   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.9594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.6572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.7693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.8473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.1962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -0.0374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    2.5793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    2.0061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.7725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    3.3892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132    1.5824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    4.1991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    3.6259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    5.2208   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    2.9032   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanedioic acid

>  <INPUT>
DTXSID00369821

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00369821

>  <PREFERRED_NAME>
Perfluorooctanedioic acid

>  <CASRN>
678-45-5

>  <INCHIKEY>
QYCPVKMFWNBDPV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dodecafluorooctanedioic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)

>  <MOLECULAR_FORMULA>
C8H2F12O4

>  <AVERAGE_MASS>
390.081

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
51

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
389.9761465

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanedioic diamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.8227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.1802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.4965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    0.2555   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -2.2996   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.0608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -1.5817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -0.0243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -2.9931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -1.6669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.1095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -3.0782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -1.7520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -0.1947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -3.1634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017   -1.8372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -0.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6165   -3.2486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591   -1.9224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9648   -3.2121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1838   -0.6570   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanedioic diamide

>  <INPUT>
DTXSID70880194

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880194

>  <PREFERRED_NAME>
Perfluorooctanedioic diamide

>  <CASRN>
3492-23-7

>  <INCHIKEY>
SYUPSOPAIUOEGW-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluorooctanediamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(N)=O

>  <INCHI_STRING>
InChI=1S/C8H4F12N2O2/c9-3(10,1(21)23)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(22)24/h(H2,21,23)(H2,22,24)

>  <MOLECULAR_FORMULA>
C8H4F12N2O2

>  <AVERAGE_MASS>
388.113

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.008115333

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanenitrile
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.7990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.1809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.4535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.5979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    2.9799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    0.3455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    2.3969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    3.7788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.1444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    3.1958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    4.5778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.9948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    5.3767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    2.7424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145    4.7937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    3.5413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    6.1757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    5.5927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471    4.3403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    6.9746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193    6.3916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    7.1906   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanenitrile

>  <INPUT>
DTXSID70215028

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70215028

>  <PREFERRED_NAME>
Perfluorooctanenitrile

>  <CASRN>
647-12-1

>  <INCHIKEY>
FULLNJNBFUCVES-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanenitrile

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

>  <INCHI_STRING>
InChI=1S/C8F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23

>  <MOLECULAR_FORMULA>
C8F15N

>  <AVERAGE_MASS>
395.071

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
55

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
394.979121449

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfinic acid
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.2026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    1.3483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    1.6156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.2633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.6885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    0.2187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.1904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    1.7492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    0.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -1.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801    1.8342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7500    0.3644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    1.9071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229   -1.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3048    0.4373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3777    1.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3777   -0.9718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8597    0.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9326    2.0529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9326   -0.8989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4145    0.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4874   -0.8260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4874    2.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9694    0.6560   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanesulfinic acid

>  <INPUT>
DTXSID10904262

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10904262

>  <PREFERRED_NAME>
Perfluorooctanesulfinic acid

>  <CASRN>
647-29-0

>  <INCHIKEY>
DFCYBFLXCKGZML-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctane-1-sulfinic acid

>  <SMILES>
OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C8HF17O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27/h(H,26,27)

>  <MOLECULAR_FORMULA>
C8HF17O2S

>  <AVERAGE_MASS>
484.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
483.942579217

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.4376   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.6001   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0625   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.0875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.6876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.1750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.7751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.2626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.8626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -1.1751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    0.3500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -1.0876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.9376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    0.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -1.0001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    2.0251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755    0.5375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130   -0.9125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    2.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    0.6250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -0.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    2.2126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756    0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    2.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -0.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0257    0.8000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanesulfonamide

>  <INPUT>
DTXSID3038939

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3038939

>  <PREFERRED_NAME>
Perfluorooctanesulfonamide

>  <CASRN>
754-91-6

>  <INCHIKEY>
RRRXPPIDPYTNJG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonamide

>  <SMILES>
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)

>  <MOLECULAR_FORMULA>
C8H2F17NO2S

>  <AVERAGE_MASS>
499.14

>  <NUMBER_OF_PUBMED_ARTICLES>
1179

>  <PUBCHEM_DATA_SOURCES>
90

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
498.953478253

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfonamidoacetic acid
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.2149   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    1.3621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.7977   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -0.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.0859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.9266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.4235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.8836   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -2.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.0614   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.1353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    2.4543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    0.1718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -0.7731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -3.3501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -2.8470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -1.4849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -4.0619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107   -3.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6084   -2.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -4.7737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -4.2705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9705   -2.9084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4611   -5.4854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   -4.9823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327   -3.6201   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233   -6.1972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8972   -5.6940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2593   -6.4058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6948   -4.3319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -6.9089   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanesulfonamidoacetic acid

>  <INPUT>
DTXSID40440941

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40440941

>  <PREFERRED_NAME>
Perfluorooctanesulfonamidoacetic acid

>  <CASRN>
2806-24-8

>  <INCHIKEY>
AYLOUUCBACYHAB-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)glycine

>  <SMILES>
OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)

>  <MOLECULAR_FORMULA>
C10H4F17NO4S

>  <AVERAGE_MASS>
557.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
556.958957558

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfonate
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.4448   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    0.0747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.0747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.3700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    1.6689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.1495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.2953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    1.7437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.2242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -1.2206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.8184   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.2989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -1.1458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    1.8931   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    0.3736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    1.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    0.4484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -0.9964   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    2.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1133    0.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386   -0.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    2.1173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5580    0.5978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0028    0.6726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833   -0.8469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833    2.1920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  1   4  -1
M  END
>  <Molecule Name>
Perfluorooctanesulfonate

>  <INPUT>
DTXSID80108992

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80108992

>  <PREFERRED_NAME>
Perfluorooctanesulfonate

>  <CASRN>
45298-90-6

>  <INCHIKEY>
YFSUTJLHUFNCNZ-UHFFFAOYSA-M

>  <IUPAC_NAME>
Heptadecafluorooctane-1-sulfonatato

>  <SMILES>
[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1

>  <MOLECULAR_FORMULA>
C8F17O3S

>  <AVERAGE_MASS>
499.12

>  <NUMBER_OF_PUBMED_ARTICLES>
1124

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
498.930217385

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfonic acid
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -1.3321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    0.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -1.1868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    0.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.8408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732   -1.1142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507    0.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233    1.9135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.0415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735    1.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735   -0.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8510    0.5086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236    2.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -0.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4011    0.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9512    0.6540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738    2.1314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -0.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanesulfonic acid

>  <INPUT>
DTXSID3031864

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3031864

>  <PREFERRED_NAME>
Perfluorooctanesulfonic acid

>  <CASRN>
1763-23-1

>  <INCHIKEY>
YFSUTJLHUFNCNZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)

>  <MOLECULAR_FORMULA>
C8HF17O3S

>  <AVERAGE_MASS>
500.13

>  <NUMBER_OF_PUBMED_ARTICLES>
1124

>  <PUBCHEM_DATA_SOURCES>
88

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.937493837

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4048   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -1.3321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.1453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.6955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.2595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    0.2180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -1.1868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.7681   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    0.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.8408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732   -1.1142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507    0.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.0415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233    1.9135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735    1.9861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735   -0.9688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8510    0.5086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -0.8962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236    2.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4011    0.5813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9512    0.6540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -0.8235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738    2.1314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanesulfonyl fluoride

>  <INPUT>
DTXSID5027140

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5027140

>  <PREFERRED_NAME>
Perfluorooctanesulfonyl fluoride

>  <CASRN>
307-35-7

>  <INCHIKEY>
BHFJBHMTEDLICO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptadecafluorooctane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28

>  <MOLECULAR_FORMULA>
C8F18O2S

>  <AVERAGE_MASS>
502.12

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
90

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.933157348

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -2.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -5.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -5.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -7.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -7.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -8.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -8.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253  -10.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255  -10.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262  -10.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003  -11.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887  -12.3197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379  -12.3197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1  25  -1
M  END
>  <Molecule Name>
Perfluorooctanoate

>  <INPUT>
DTXSID40892486

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40892486

>  <PREFERRED_NAME>
Perfluorooctanoate

>  <CASRN>
45285-51-6

>  <INCHIKEY>
SNGREZUHAYWORS-UHFFFAOYSA-M

>  <IUPAC_NAME>
Pentadecafluorooctanoate

>  <SMILES>
[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/p-1

>  <MOLECULAR_FORMULA>
C8F15O2

>  <AVERAGE_MASS>
413.063

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.966425265

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanoic acid
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.3758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -2.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -2.8266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -4.3525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -4.2775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -5.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -5.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -5.7283   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -7.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -7.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -7.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -8.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -8.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -8.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253  -10.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255  -10.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262  -10.0809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003  -11.6067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379  -12.3197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887  -12.3197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanoic acid

>  <INPUT>
DTXSID8031865

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8031865

>  <PREFERRED_NAME>
Perfluorooctanoic acid

>  <CASRN>
335-67-1

>  <INCHIKEY>
SNGREZUHAYWORS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

>  <MOLECULAR_FORMULA>
C8HF15O2

>  <AVERAGE_MASS>
414.07

>  <NUMBER_OF_PUBMED_ARTICLES>
1179

>  <PUBCHEM_DATA_SOURCES>
139

>  <CPDAT_COUNT>
6

>  <MONOISOTOPIC_MASS>
413.973701717

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanoic anhydride
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.8121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -0.4248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.6242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.3873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.4364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    1.1994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    3.8232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    3.2485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    2.0116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.6353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846    4.0606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    5.4475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    2.8237   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215    4.8727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    6.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    3.6358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585    5.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    7.0717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831    4.4479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954    6.4970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204    8.0962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1323    5.7723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3692    6.5844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943    8.1837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6062    5.8598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3308    7.2466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7940    4.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431    5.1351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310    3.8982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5678    6.5220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0800    4.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2679    3.1735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8047    5.7973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3169    3.6858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0416    5.0726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5048    2.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5539    2.9611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2660    4.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7417    1.7242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7908    2.2365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5030    3.6233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9787    0.9995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0277    1.5118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2646    0.7871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7524    2.8987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2156    0.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanoic anhydride

>  <INPUT>
DTXSID80880387

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880387

>  <PREFERRED_NAME>
Perfluorooctanoic anhydride

>  <CASRN>
33496-48-9

>  <INCHIKEY>
NBEDTLDKOMPAQK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16F30O3/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1(47)49-2(48)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46

>  <MOLECULAR_FORMULA>
C16F30O3

>  <AVERAGE_MASS>
810.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
809.93683875

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctanoyl fluoride
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    0.7829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.0843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    2.3245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.3967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.3967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    3.8661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    3.9384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    3.9384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    5.4077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    5.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    5.4800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    6.9493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    7.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    7.0216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    8.4910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    8.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    8.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   10.0326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   10.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   10.1048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   11.5742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   13.1158   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   11.6465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   11.6465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctanoyl fluoride

>  <INPUT>
DTXSID0059829

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059829

>  <PREFERRED_NAME>
Perfluorooctanoyl fluoride

>  <CASRN>
335-66-0

>  <INCHIKEY>
ZILWJLIFAGWGLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentadecafluorooctanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C8F16O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
46

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctyl iodide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.6751   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.3751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -1.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.8252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.7502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.2753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -4.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.2003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -5.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -5.6505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -5.6505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -7.1756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -7.1006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -7.1006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -8.6257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -8.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -8.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251  -10.0758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501  -11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752  -10.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751  -10.0008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctyl iodide

>  <INPUT>
DTXSID0060147

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0060147

>  <PREFERRED_NAME>
Perfluorooctyl iodide

>  <CASRN>
507-63-1

>  <INCHIKEY>
KWXGJTSJUKTDQU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-iodooctane

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

>  <INCHI_STRING>
InChI=1S/C8F17I/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

>  <MOLECULAR_FORMULA>
C8F17I

>  <AVERAGE_MASS>
545.965

>  <NUMBER_OF_PUBMED_ARTICLES>
443

>  <PUBCHEM_DATA_SOURCES>
99

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
545.87732

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctylphosphoric acid
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.6003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4378   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    0.0750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -1.3628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.6753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -1.2878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.7504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    0.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    1.8254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.2127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    0.3001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    1.8879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -1.1377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    0.3751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    1.9629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -1.0627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    0.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017    2.0504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -0.9877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    0.5376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520    2.1254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520   -0.9127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773    0.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023    2.2004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -0.8377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    0.6876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctylphosphoric acid

>  <INPUT>
DTXSID80879832

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80879832

>  <PREFERRED_NAME>
Perfluorooctylphosphoric acid

>  <CASRN>
40143-78-0

>  <INCHIKEY>
CPRNWMZKNOIIML-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Heptadecafluorooctyl)phosphonic acid

>  <SMILES>
OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H2F17O3P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)

>  <MOLECULAR_FORMULA>
C8H2F17O3P

>  <AVERAGE_MASS>
500.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
499.947009693

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorooctylsulfonylpropylaminoethyl acrylate
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    1.3644   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.2169   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.7989   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -0.7129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    2.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.6514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.9298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -1.4258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.8850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    3.1712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.6427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -2.1387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.1721   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    4.7445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   -0.7744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -3.3556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.8516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.9710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -1.4873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -3.5522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    2.5443   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    0.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6207   -2.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089   -4.7691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861   -4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    1.0571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -2.9008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -5.4820   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -4.9780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8376   -6.1949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3494   -3.6137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9148   -5.6787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2019   -6.8955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7138   -4.3143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2792   -6.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorooctylsulfonylpropylaminoethyl acrylate

>  <INPUT>
DTXSID40880181

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880181

>  <PREFERRED_NAME>
Perfluorooctylsulfonylpropylaminoethyl acrylate

>  <CASRN>
2357-60-0

>  <INCHIKEY>
CZDIKJOTAVHOTJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)(propyl)amino]ethyl prop-2-enoate

>  <SMILES>
CCCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H14F17NO4S/c1-3-5-34(6-7-38-8(35)4-2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h4H,2-3,5-7H2,1H3

>  <MOLECULAR_FORMULA>
C16H14F17NO4S

>  <AVERAGE_MASS>
639.32

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
639.03720788

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropent-1-ene
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    2.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    1.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.2030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.7975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    3.6322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.1624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    4.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    3.5081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    5.5273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    6.8922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    6.3733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.8392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropent-1-ene

>  <INPUT>
DTXSID70880139

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70880139

>  <PREFERRED_NAME>
Perfluoropent-1-ene

>  <CASRN>
376-87-4

>  <INCHIKEY>
PBWHQPOHADDEFU-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,3,3,4,4,5,5,5-Decafluoropent-1-ene

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

>  <INCHI_STRING>
InChI=1S/C5F10/c6-1(2(7)8)3(9,10)4(11,12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5F10

>  <AVERAGE_MASS>
250.039

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
249.98403163

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentadecane
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.6616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    0.7043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.3232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -2.5610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.9847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -3.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -0.6189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -2.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -3.8841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530   -1.2805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292   -3.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -4.5457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -1.9421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1951   -3.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335   -5.2073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9847   -2.6036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5609   -4.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3506   -3.2652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8994   -5.8689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9268   -5.2927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7164   -3.9268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2652   -6.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2926   -5.9542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0823   -4.5884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6310   -7.1920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6585   -6.6158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4481   -5.2500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9969   -7.8536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0243   -7.2774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8140   -5.9116   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3627   -8.5152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3902   -7.9390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1798   -6.5731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7286   -9.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7560   -8.6006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5457   -7.2347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0944   -9.8384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1219   -9.2622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9115   -7.8963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4603  -10.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4877   -9.9237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8536  -10.5853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2773   -8.5579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8261  -11.1615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentadecane

>  <INPUT>
DTXSID10375110

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10375110

>  <PREFERRED_NAME>
Perfluoropentadecane

>  <CASRN>
2264-03-1

>  <INCHIKEY>
QKYNDPROJKKCEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dotriacontafluoropentadecane

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

>  <INCHI_STRING>
InChI=1S/C15F32/c16-1(17,2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)14(42,43)44)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(45,46)47

>  <MOLECULAR_FORMULA>
C15F32

>  <AVERAGE_MASS>
788.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
787.948901216

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentadecanoic acid
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.4117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.3387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -1.3387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -2.7383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.2191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -1.2657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -2.6652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    0.2921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -1.1927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -2.5922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    0.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.1196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -2.5192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    0.4381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618   -1.0466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -2.4462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    0.5111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196   -0.9736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926   -2.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926    0.5720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9652   -0.9006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0382    0.6450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0382   -2.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5108   -0.8276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5838    0.7302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -2.2149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0685   -0.7545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1416    0.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1416   -2.1541   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6263   -0.6815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6993    0.8762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6993   -2.0811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1841   -0.6085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2571    0.9493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2571   -2.0081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7418   -0.5355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8148    1.0223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8148   -1.9350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2996   -0.4625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3726    1.0953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3726   -1.8620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8573   -0.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6484    0.9614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6484   -1.5943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentadecanoic acid

>  <INPUT>
DTXSID30893341

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893341

>  <PREFERRED_NAME>
Perfluoropentadecanoic acid

>  <CASRN>
141074-63-7

>  <INCHIKEY>
BJNCSIWIMCWIMS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonacosafluoropentadecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15HF29O2/c16-2(17,1(45)46)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)44/h(H,45,46)

>  <MOLECULAR_FORMULA>
C15HF29O2

>  <AVERAGE_MASS>
764.125

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
763.951345999

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentadecyl iodide
Actelion Java MolfileCreator 1.0

 47 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.0724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    1.6179   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -1.3282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.6904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -1.2557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -1.1833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    0.2898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544    1.8353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -1.1108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    0.3622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999    1.9077   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999   -1.0384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2730    0.4347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3454    1.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3454   -0.9659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8184    0.5071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8909    2.0526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8909   -0.8935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3639    0.5796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4364    2.1251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4364   -0.8210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9094    0.6520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9819    2.1975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9819   -0.7486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4549    0.7244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5274    2.2699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5274   -0.6762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0004    0.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0729    2.3424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0729   -0.6037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5459    0.8693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6184    2.4148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6184   -0.5313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0914    0.9418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1638    2.4873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1638   -0.4588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6369    1.0142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7093    2.5597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7093   -0.3864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1824    1.0867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7279    1.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2548    2.6322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2548   -0.3139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentadecyl iodide

>  <INPUT>
DTXSID40880126

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880126

>  <PREFERRED_NAME>
Perfluoropentadecyl iodide

>  <CASRN>
335-79-5

>  <INCHIKEY>
SVOCBPYVHOTFRV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-Hentriacontafluoro-15-iodopentadecane

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

>  <INCHI_STRING>
InChI=1S/C15F31I/c16-1(17,2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)14(42,43)44)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(45,46)47

>  <MOLECULAR_FORMULA>
C15F31I

>  <AVERAGE_MASS>
896.02

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
895.85497

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanamide
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.2244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.4487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.4205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.9417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.1625   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.1378   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -3.1660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.6590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.2862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -3.8833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -3.3763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -2.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -4.8109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanamide

>  <INPUT>
DTXSID70366226

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70366226

>  <PREFERRED_NAME>
Perfluoropentanamide

>  <CASRN>
355-81-7

>  <INCHIKEY>
QNNUQHBPTQVSFD-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5-Octafluoropentanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C5H3F8NO/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H2,14,15)

>  <MOLECULAR_FORMULA>
C5H3F8NO

>  <AVERAGE_MASS>
245.072

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
245.008689025

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentane sulfonamido amine
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    3.1239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -3.5388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    4.6859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -4.2344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    4.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    4.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -5.6499   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    6.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    6.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    7.8098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -6.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -6.3576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    9.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    7.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    7.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentane sulfonamido amine

>  <INPUT>
DTXSID6071667

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071667

>  <PREFERRED_NAME>
Perfluoropentane sulfonamido amine

>  <CASRN>
68555-78-2

>  <INCHIKEY>
VGJZPFMDBNZBTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonamide

>  <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H13F11N2O2S/c1-23(2)5-3-4-22-26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h22H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H13F11N2O2S

>  <AVERAGE_MASS>
434.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
434.052208634

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanedioic acid
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.7226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -1.9561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    2.0433   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.7351   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718   -1.1338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -2.6787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -3.1896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.3797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -3.8998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -4.4230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.6565   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -4.3483   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanedioic acid

>  <INPUT>
DTXSID8059926

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8059926

>  <PREFERRED_NAME>
Perfluoropentanedioic acid

>  <CASRN>
376-73-8

>  <INCHIKEY>
CCUWGJDGLACFQT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Hexafluoropentanedioic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(O)=O

>  <INCHI_STRING>
InChI=1S/C5H2F6O4/c6-3(7,1(12)13)5(10,11)4(8,9)2(14)15/h(H,12,13)(H,14,15)

>  <MOLECULAR_FORMULA>
C5H2F6O4

>  <AVERAGE_MASS>
240.057

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
67

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
239.985727522

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanesulfonic acid
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.5558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4099   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.0729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.0729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -1.3370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    1.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.1459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -1.2641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    1.6895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    0.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.1790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    1.7746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    0.2917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718   -1.1061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    1.8475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    0.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276   -1.0453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276    1.9204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3105    0.4376   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanesulfonic acid

>  <INPUT>
DTXSID8062600

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8062600

>  <PREFERRED_NAME>
Perfluoropentanesulfonic acid

>  <CASRN>
2706-91-4

>  <INCHIKEY>
ACEKLXZRZOWKRY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoropentane-1-sulfonic acid

>  <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)

>  <MOLECULAR_FORMULA>
C5HF11O3S

>  <AVERAGE_MASS>
350.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
349.947074859

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanesulfonyl fluoride
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.0727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.0727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.6246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.3336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.1455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    1.6973   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -1.2609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    0.2182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    1.7701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -1.1881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    0.2910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801    1.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -1.1154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.3637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3110    0.4365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8319    1.9155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8319   -1.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanesulfonyl fluoride

>  <INPUT>
DTXSID50880137

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50880137

>  <PREFERRED_NAME>
Perfluoropentanesulfonyl fluoride

>  <CASRN>
375-81-5

>  <INCHIKEY>
USAIUDWRPJQRTG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoropentane-1-sulfonyl fluoride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C5F12O2S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19

>  <MOLECULAR_FORMULA>
C5F12O2S

>  <AVERAGE_MASS>
352.09

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.94273837

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanoic acid
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.0626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    1.6650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.3896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    0.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.7276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.3270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.1878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    1.7902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    0.2504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    1.8528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.2018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    0.3130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -0.9264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    1.7026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanoic acid

>  <INPUT>
DTXSID6062599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6062599

>  <PREFERRED_NAME>
Perfluoropentanoic acid

>  <CASRN>
2706-90-3

>  <INCHIKEY>
CXZGQIAOTKWCDB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HF9O2

>  <AVERAGE_MASS>
264.047

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
93

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
263.983282739

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanoic anhydride
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.6369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.8547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.7151   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.2737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    0.0782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.4915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -1.9106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -0.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -3.1284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -2.5474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -1.1955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -3.7652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -3.1843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -4.5920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1115   -2.3575   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4634   -2.9943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5304   -4.4021   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8153   -2.1675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6421   -3.3854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1784   -0.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1672   -1.3407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   -2.5586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5304    0.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5191   -0.5139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3459   -1.7318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8823    0.8380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8710    0.3128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2229    1.1396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6978   -0.9050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2342    1.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanoic anhydride

>  <INPUT>
DTXSID00377825

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00377825

>  <PREFERRED_NAME>
Perfluoropentanoic anhydride

>  <CASRN>
308-28-1

>  <INCHIKEY>
YHNMNWOUFKIZLY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanoic anhydride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10F18O3/c11-3(12,5(15,16)7(19,20)9(23,24)25)1(29)31-2(30)4(13,14)6(17,18)8(21,22)10(26,27)28

>  <MOLECULAR_FORMULA>
C10F18O3

>  <AVERAGE_MASS>
510.078

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
509.956000794

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropentanoyl fluoride
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.0841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.3200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.3921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.8587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    3.9308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    3.9308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    5.3973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    5.4695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    5.4695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    6.9360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    8.4747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    7.0081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    7.0081   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropentanoyl fluoride

>  <INPUT>
DTXSID9059917

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9059917

>  <PREFERRED_NAME>
Perfluoropentanoyl fluoride

>  <CASRN>
375-62-2

>  <INCHIKEY>
RUFSXELMOQBMOF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Nonafluoropentanoyl fluoride

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

>  <INCHI_STRING>
InChI=1S/C5F10O/c6-1(16)2(7,8)3(9,10)4(11,12)5(13,14)15

>  <MOLECULAR_FORMULA>
C5F10O

>  <AVERAGE_MASS>
266.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroperhydrobenzyl tetralin
Actelion Java MolfileCreator 1.0

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.2145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    0.1487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.9333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -1.9333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.8589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.5577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -3.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.5577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -1.8589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -3.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -4.5977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.2965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -4.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -3.2965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -4.5977   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -4.7960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -5.5148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -6.7417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -5.4404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -6.2336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -6.9400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -7.6712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -5.4281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -8.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -7.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -8.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -4.7217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -3.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -6.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -9.6044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -9.6044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -7.5844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -4.5606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930   -5.3413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -9.0220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673   -8.2908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -3.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3861   -3.9781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686   -6.0601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -9.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -9.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429   -7.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7741   -4.6845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5549   -5.9857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6292   -7.4109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361   -8.7122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 11 14  1  0  0  0  0
 30 33  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroperhydrobenzyl tetralin

>  <INPUT>
DTXSID40881335

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881335

>  <PREFERRED_NAME>
Perfluoroperhydrobenzyl tetralin

>  <CASRN>
116265-66-8

>  <INCHIKEY>
DFGLLDMCDAKADU-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Difluoro(undecafluorocyclohexyl)methyl]-1,1,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluorodecahydronaphthalene

>  <SMILES>
FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

>  <INCHI_STRING>
InChI=1/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37

>  <MOLECULAR_FORMULA>
C17F30

>  <AVERAGE_MASS>
774.139

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
773.95209489

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroperhydrofluorene
Actelion Java MolfileCreator 1.0

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -1.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -2.6463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.4185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -3.8401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -2.5724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -3.3478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.0585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.9477   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -1.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -4.6771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -4.5663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -2.5478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.4308   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.6031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -3.9632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -2.9540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    0.8985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895    0.3323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -1.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -4.3079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -4.2586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679   -0.4554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957   -1.8093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -5.1940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -5.6741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -4.3571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0003   -0.3200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357   -1.1200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -3.1017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495   -5.7725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6157   -5.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6373   -2.4001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650   -3.8894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 11 14  1  0  0  0  0
 18 21  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroperhydrofluorene

>  <INPUT>
DTXSID90380005

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90380005

>  <PREFERRED_NAME>
Perfluoroperhydrofluorene

>  <CASRN>
307-08-4

>  <INCHIKEY>
PDFYOLXVKFUEPM-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-Docosafluorododecahydro-1H-fluorene

>  <SMILES>
FC1(F)C2(F)C(F)(C3(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F

>  <INCHI_STRING>
InChI=1/C13F22/c14-1-2(15)4(17,9(26,27)13(34,35)11(30,31)7(2,22)23)5(18,19)3(1,16)8(24,25)12(32,33)10(28,29)6(1,20)21

>  <MOLECULAR_FORMULA>
C13F22

>  <AVERAGE_MASS>
574.108

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
31

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
573.964869586

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoropropyl trifluorovinyl ether
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.3406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    2.6812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.4071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.1994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    2.7477   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    4.0883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    4.9082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.4457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    5.4289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    6.2488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    4.7753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    6.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    8.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    7.5894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    6.0937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoropropyl trifluorovinyl ether

>  <INPUT>
DTXSID0061826

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0061826

>  <PREFERRED_NAME>
Perfluoropropyl trifluorovinyl ether

>  <CASRN>
1623-05-8

>  <INCHIKEY>
KHXKESCWFMPTFT-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3-Heptafluoro-3-[(trifluoroethenyl)oxy]propane

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

>  <INCHI_STRING>
InChI=1S/C5F10O/c6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13

>  <MOLECULAR_FORMULA>
C5F10O

>  <AVERAGE_MASS>
266.038

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
65

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
265.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetracosane
Actelion Java MolfileCreator 1.0

 74 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.7986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.1800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.9786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    0.3453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    2.3958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    3.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.1944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    4.5758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.9426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    5.3744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.7412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    4.7916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    6.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    3.5398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    6.9716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    4.3384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    6.3889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    7.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6841    5.1370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    7.1875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    8.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.9356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    7.9861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    9.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    6.7342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    8.7847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720   10.1661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    7.5328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0225    9.5833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2239   10.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916    8.3314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2743   10.3819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    9.1300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757   11.7633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   11.1805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953    9.9286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276   12.5619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7781   11.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   10.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795   13.3605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   12.7777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991   11.5259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2314   14.1591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2818   13.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509   12.3245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832   14.9577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5337   14.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2136   13.1231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7351   15.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7856   15.1736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4547   13.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9870   16.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0374   15.9722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7066   14.7203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388   17.3535   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2893   16.7708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9584   15.5189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   18.1522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412   17.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2103   16.3175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7426   18.9508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.7931   18.3680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4730   17.1161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9945   19.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0449   19.1666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2968   19.9652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7248   17.9147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2463   20.5480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetracosane

>  <INPUT>
DTXSID10380022

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10380022

>  <PREFERRED_NAME>
Perfluorotetracosane

>  <CASRN>
1766-41-2

>  <INCHIKEY>
AXFFGMPNSZVEDX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentacontafluorotetracosane

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

>  <INCHI_STRING>
InChI=1S/C24F50/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74

>  <MOLECULAR_FORMULA>
C24F50

>  <AVERAGE_MASS>
1238.184

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1237.92015815

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetradecahydrophenanthrene
Actelion Java MolfileCreator 1.0

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.0754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    1.4835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.3829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    2.2755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.2755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    0.1634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -2.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -2.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.6412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.5715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -1.2949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -2.7532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -3.5579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.5783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -2.0115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -4.8025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -3.4824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -4.2870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -0.7417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666   -1.1943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591   -3.4698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -5.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -5.5316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    0.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    0.2012   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -1.9109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471   -4.3373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -4.1990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2713   -1.8355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4792   -0.5280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7375   -3.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -5.4436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1592   -5.4436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   -4.6139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3467   -3.2938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetradecahydrophenanthrene

>  <INPUT>
DTXSID1047029

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1047029

>  <PREFERRED_NAME>
Perfluorotetradecahydrophenanthrene

>  <CASRN>
306-91-2

>  <INCHIKEY>
QKENRHXGDUPTEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetracosafluorotetradecahydrophenanthrene

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F

>  <INCHI_STRING>
InChI=1/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20

>  <MOLECULAR_FORMULA>
C14F24

>  <AVERAGE_MASS>
624.116

>  <NUMBER_OF_PUBMED_ARTICLES>
49

>  <PUBCHEM_DATA_SOURCES>
57

>  <CPDAT_COUNT>
2

>  <MONOISOTOPIC_MASS>
623.961675912

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetradecane
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.7987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.1802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -0.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.5973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    2.9788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    2.3960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    3.7775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    1.1440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    3.1947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    4.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    1.9427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    3.9934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    5.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    2.7414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118    4.7920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    6.1735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810    3.5401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    5.5907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    6.9722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    4.3387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0158    6.3894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849    5.1374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    7.7708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2677    7.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369    5.9361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691    8.5695   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5197    7.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    6.7347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    9.3682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    8.7854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4516    7.5334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730   10.1669   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236    9.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    8.3321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2250   10.9655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2756   10.3827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9448    9.1307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769   11.7642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5276   11.1814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7795   11.9801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1967    9.9294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7289   12.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetradecane

>  <INPUT>
DTXSID90184727

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90184727

>  <PREFERRED_NAME>
Perfluorotetradecane

>  <CASRN>
307-62-0

>  <INCHIKEY>
HYZQZWDYBKVIRI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triacontafluorotetradecane

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

>  <INCHI_STRING>
InChI=1S/C14F30/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44

>  <MOLECULAR_FORMULA>
C14F30

>  <AVERAGE_MASS>
738.106

>  <NUMBER_OF_PUBMED_ARTICLES>
54

>  <PUBCHEM_DATA_SOURCES>
41

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
737.95209489

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetradecanedioic acid dihydrazide
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    0.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.3317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    1.6223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -2.0218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -2.0218   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.6949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.6949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    3.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -3.4261   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    3.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    3.2445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    4.7215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    4.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    4.7941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    6.2711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    6.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    6.3438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    7.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    7.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    7.8934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    9.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    9.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    9.4430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   10.9200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   10.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   10.9926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   12.4696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   12.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   12.5423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   14.0192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   14.0919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   14.0919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   15.5689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   15.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   15.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   17.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   17.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   17.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   18.6681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   19.4550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   19.4550   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   21.0046   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetradecanedioic acid dihydrazide

>  <INPUT>
DTXSID40880207

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880207

>  <PREFERRED_NAME>
Perfluorotetradecanedioic acid dihydrazide

>  <CASRN>
5102-53-4

>  <INCHIKEY>
DVGAKXCCCMYSPK-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Tetracosafluorotetradecanedihydrazide

>  <SMILES>
NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NN

>  <INCHI_STRING>
InChI=1S/C14H6F24N4O2/c15-3(16,1(43)41-39)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)14(37,38)12(33,34)10(29,30)8(25,26)6(21,22)4(17,18)2(44)42-40/h39-40H2,(H,41,43)(H,42,44)

>  <MOLECULAR_FORMULA>
C14H6F24N4O2

>  <AVERAGE_MASS>
718.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
718.010751361

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetradecanoic acid
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.4494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -2.8239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -4.3483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -4.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -4.2733   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -5.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -5.7227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -5.7227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -7.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -7.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -7.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -8.6966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -8.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -8.6216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248  -10.1460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246  -10.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242  -10.0710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998  -11.5954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497  -11.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991  -11.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747  -13.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747  -12.9699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741  -12.9699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497  -14.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997  -14.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491  -14.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247  -15.9437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248  -15.8687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240  -15.8687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996  -17.3931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498  -17.3182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990  -17.3182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746  -18.8426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748  -18.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740  -18.7676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496  -20.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365  -21.0167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874  -21.0167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetradecanoic acid

>  <INPUT>
DTXSID3059921

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3059921

>  <PREFERRED_NAME>
Perfluorotetradecanoic acid

>  <CASRN>
376-06-7

>  <INCHIKEY>
RUDINRUXCKIXAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptacosafluorotetradecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)

>  <MOLECULAR_FORMULA>
C14HF27O2

>  <AVERAGE_MASS>
714.117

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
49

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
713.954539673

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetralin
Actelion Java MolfileCreator 1.0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.6626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.1203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.1687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -2.7828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -2.8069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    1.7107   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.5662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.2044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.9516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    0.2168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.6142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    1.5661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    1.5661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185   -0.4457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -3.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -3.8189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -1.8191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    0.9035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606   -0.3735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739   -3.0238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4328   -1.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
  8 10  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetralin

>  <INPUT>
DTXSID50177978

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50177978

>  <PREFERRED_NAME>
Perfluorotetralin

>  <CASRN>
2342-07-6

>  <INCHIKEY>
FJMMRMQACFEXIL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dodecafluoro-1,2,3,4-tetrahydronaphthalene

>  <SMILES>
FC1=C(F)C2=C(C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F

>  <INCHI_STRING>
InChI=1S/C10F12/c11-3-1-2(4(12)6(14)5(3)13)8(17,18)10(21,22)9(19,20)7(1,15)16

>  <MOLECULAR_FORMULA>
C10F12

>  <AVERAGE_MASS>
348.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
347.980837956

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotetramethyltetraoxapentadecanoicacidme
Actelion Java MolfileCreator 1.0

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.8690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.1333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.2068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    4.7000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    3.2068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    5.4956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.4969   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    4.5654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    6.0953   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    4.2839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    6.2911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    4.6388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    5.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    7.0867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    7.6497   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    6.3891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    9.0083   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    8.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    7.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    7.9312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    5.1773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    5.6914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    4.4797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719    4.9937   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089    7.0500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453    3.5740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044    8.4086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    6.3523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3560    8.5187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    2.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255    3.6474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0120    3.6474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0854    5.2141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0854    2.2276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3706    4.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8810    1.0159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7292    5.2263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539    3.2190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4440    5.9974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693    0.3182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2396    1.8115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6766   -0.1958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4648   -0.8935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0352    0.5997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4721   -1.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2677   -2.6193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2604   -2.1174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8307   -0.6120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotetramethyltetraoxapentadecanoicacidme

>  <INPUT>
DTXSID80379564

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379564

>  <PREFERRED_NAME>
Perfluorotetramethyltetraoxapentadecanoicacidme

>  <CASRN>
133609-46-8

>  <INCHIKEY>
XCSZRHBSQLYKOK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-oate

>  <SMILES>
COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3

>  <MOLECULAR_FORMULA>
C16H3F29O6

>  <AVERAGE_MASS>
842.148

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
841.946654544

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotributylamine
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.6340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    3.1216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    3.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.1948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    4.6825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    4.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    4.7556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    6.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    6.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    6.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    7.8041   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    8.5967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    8.5967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    9.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    7.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    9.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    9.9502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    7.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    9.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   10.7428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    8.1821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   10.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    8.1821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   10.7428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   10.1819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   11.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    8.9747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799   10.9745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    8.9747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   11.5355   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   10.9745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   11.7671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   12.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    9.7673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    9.7673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   12.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   11.7671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotributylamine

>  <INPUT>
DTXSID0027141

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0027141

>  <PREFERRED_NAME>
Perfluorotributylamine

>  <CASRN>
311-89-7

>  <INCHIKEY>
RVZRBWKZFJCCIB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33

>  <MOLECULAR_FORMULA>
C12F27N

>  <AVERAGE_MASS>
671.096

>  <NUMBER_OF_PUBMED_ARTICLES>
235

>  <PUBCHEM_DATA_SOURCES>
107

>  <CPDAT_COUNT>
2

>  <MONOISOTOPIC_MASS>
670.959959405

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotridecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.6615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.8991   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    0.7042   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.3230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -2.5606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.9845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -3.2221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -2.6460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -3.8836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.2803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284   -3.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -4.5452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -1.9418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -3.9690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -2.6033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -5.2067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598   -4.6305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3493   -3.2648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8983   -5.8682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9254   -5.2920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7150   -3.9263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2639   -6.5297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2911   -5.9535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0806   -4.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6296   -7.1912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6568   -6.6150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4463   -5.2493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9953   -7.8527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0225   -7.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8120   -5.9108   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3610   -8.5142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3881   -7.9380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1777   -6.5723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7160   -9.1757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7538   -8.5995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1195   -9.2610   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5434   -7.2338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0923   -9.8372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotridecane

>  <INPUT>
DTXSID00380031

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00380031

>  <PREFERRED_NAME>
Perfluorotridecane

>  <CASRN>
376-03-4

>  <INCHIKEY>
XJRHWVMSUNRDCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octacosafluorotridecane

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

>  <INCHI_STRING>
InChI=1S/C13F28/c14-1(15,2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38)3(18,19)5(22,23)7(26,27)9(30,31)11(34,35)13(39,40)41

>  <MOLECULAR_FORMULA>
C13F28

>  <AVERAGE_MASS>
688.098

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
687.955288564

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotridecanoic acid
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    1.6744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.1500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    1.7494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.2996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    0.2249   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.8244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -1.2246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    0.2999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    1.8994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -1.1496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    0.3749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    1.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -1.0746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    0.4499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    2.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222   -0.9997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467    0.5248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717    2.1243   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717   -0.9247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962    0.5998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212    2.1993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212   -0.8497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457    0.6748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9707    2.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9707   -0.7747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4952    0.7498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202    2.3492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202   -0.6998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447    0.8247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8698    2.4242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8698   -0.6248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3943    0.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3193    2.4992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3193   -0.5498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8438    0.9747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686    2.3617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686   -0.2624   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotridecanoic acid

>  <INPUT>
DTXSID90868151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90868151

>  <PREFERRED_NAME>
Perfluorotridecanoic acid

>  <CASRN>
72629-94-8

>  <INCHIKEY>
LVDGGZAZAYHXEY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Pentacosafluorotridecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)

>  <MOLECULAR_FORMULA>
C13HF25O2

>  <AVERAGE_MASS>
664.109

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
29

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
663.957733347

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotridecyl iodide
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.0756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.3613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.6891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.1513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -1.2857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.2101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.8403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    0.3025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -1.1344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.9159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    0.3781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    1.9916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    0.4538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217   -0.9832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217    2.0672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    0.5294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -0.9075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587    2.1428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713    0.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -0.8319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    2.2185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0334    0.6807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9578   -0.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9578    2.2941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    0.7563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3947   -0.6807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3947    2.3697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9325    0.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569   -0.6050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569    2.4453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3695    0.9075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2939   -0.5294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2939    2.5210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8317    0.9832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2686    1.0588   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7560   -0.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7560    2.5966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotridecyl iodide

>  <INPUT>
DTXSID10880138

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880138

>  <PREFERRED_NAME>
Perfluorotridecyl iodide

>  <CASRN>
376-04-5

>  <INCHIKEY>
DSXBFFPIBZRADQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluoro-13-iodotridecane

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

>  <INCHI_STRING>
InChI=1S/C13F27I/c14-1(15,2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38)3(18,19)5(22,23)7(26,27)9(30,31)11(34,35)13(39,40)41

>  <MOLECULAR_FORMULA>
C13F27I

>  <AVERAGE_MASS>
796.004

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
795.86136

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotriethylamine
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.6988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -1.9125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.6620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -1.3976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -0.0368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -2.0964   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -1.2995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -3.5185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401   -2.5132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -0.5026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -3.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -3.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -4.9406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1648    0.2942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052    0.8582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -1.7163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -6.3627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -4.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -4.8670   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotriethylamine

>  <INPUT>
DTXSID40189464

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40189464

>  <PREFERRED_NAME>
Perfluorotriethylamine

>  <CASRN>
359-70-6

>  <INCHIKEY>
CBEFDCMSEZEGCX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,2-Pentafluoro-N,N-bis(pentafluoroethyl)ethan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C6F15N/c7-1(8,9)4(16,17)22(5(18,19)2(10,11)12)6(20,21)3(13,14)15

>  <MOLECULAR_FORMULA>
C6F15N

>  <AVERAGE_MASS>
371.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
64

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.979121449

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotriethylcarbinol
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.9172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.1447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -2.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -2.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -3.3158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -3.3158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -1.0852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -2.5321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -4.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -4.5337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -1.5434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.0723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4388   -5.7515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -5.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175   -3.7499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    0.9405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    1.1334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9701   -0.5305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotriethylcarbinol

>  <INPUT>
DTXSID00210900

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00210900

>  <PREFERRED_NAME>
Perfluorotriethylcarbinol

>  <CASRN>
6189-00-0

>  <INCHIKEY>
XPKCRLYGJRILBY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(pentafluoroethyl)pentan-3-ol

>  <SMILES>
OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7HF15O/c8-2(9,5(14,15)16)1(23,3(10,11)6(17,18)19)4(12,13)7(20,21)22/h23H

>  <MOLECULAR_FORMULA>
C7HF15O

>  <AVERAGE_MASS>
386.06

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
24

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.978787097

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorotrihexylamine
Actelion Java MolfileCreator 1.0

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.6353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.6353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    3.1242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    3.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    3.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    4.6863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    4.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    4.7595   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    6.3216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    6.3216   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    7.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    7.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    7.8837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    9.3726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    9.4458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    9.4458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   10.9347   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   11.7158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   11.7158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   13.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   10.5076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   12.5090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   13.0704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   10.5076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   12.5090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   13.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   11.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   13.3023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   11.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   13.8637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   13.3023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686   14.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   12.0941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   14.0955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   12.0941   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   14.6569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   14.0955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   15.4502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   12.8873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   14.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   12.8873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   15.4502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284   14.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   16.2312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   13.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404   15.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240   13.6684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   16.2312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   15.6576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9950   16.4509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   17.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4336   14.4494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322   14.4494   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   17.0123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   16.4509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluorotrihexylamine

>  <INPUT>
DTXSID6059990

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6059990

>  <PREFERRED_NAME>
Perfluorotrihexylamine

>  <CASRN>
432-08-6

>  <INCHIKEY>
HDCGZKPLSIIZAZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-bis(tridecafluorohexyl)hexan-1-amine

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

>  <INCHI_STRING>
InChI=1S/C18F39N/c19-1(20,7(31,32)13(43,44)45)4(25,26)10(37,38)16(52,53)58(17(54,55)11(39,40)5(27,28)2(21,22)8(33,34)14(46,47)48)18(56,57)12(41,42)6(29,30)3(23,24)9(35,36)15(49,50)51

>  <MOLECULAR_FORMULA>
C18F39N

>  <AVERAGE_MASS>
971.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
970.940797361

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroundecanal
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    2.1228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    0.6513   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.6777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    3.4617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    4.0165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    4.8126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    3.3290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    5.3553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    6.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    4.6678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    6.6942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    7.4782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    5.9946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    8.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    8.8170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    7.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    9.3718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   10.1558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510    8.6723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   10.7107   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   11.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6350   10.0232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   12.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   12.8335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   11.3499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641   13.3884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   14.1603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   12.6888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   14.7272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2041   14.7996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroundecanal

>  <INPUT>
DTXSID80895532

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80895532

>  <PREFERRED_NAME>
Perfluoroundecanal

>  <CASRN>
63967-42-0

>  <INCHIKEY>
SIGVLQANXAPTLB-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecanal

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

>  <INCHI_STRING>
InChI=1S/C11HF21O/c12-2(13,1-33)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1H

>  <MOLECULAR_FORMULA>
C11HF21O

>  <AVERAGE_MASS>
548.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
547.969206075

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroundecane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.6610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.3219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.5585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.0426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.9935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -3.2301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -0.6290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -2.6545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.8911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471   -1.2899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   -3.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -1.9509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -4.5520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1873   -3.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9761   -2.6225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263   -5.2236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5518   -4.6480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407   -3.2834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802   -5.8846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9163   -5.3196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7052   -3.9550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2447   -6.5562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2809   -5.9805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0698   -4.6160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6199   -7.2172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6454   -6.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4343   -5.2769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9845   -7.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0100   -7.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3745   -7.9741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7989   -5.9486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3384   -8.5497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroundecane

>  <INPUT>
DTXSID30335837

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30335837

>  <PREFERRED_NAME>
Perfluoroundecane

>  <CASRN>
307-49-3

>  <INCHIKEY>
VCIVYCHKSHULON-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetracosafluoroundecane

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

>  <INCHI_STRING>
InChI=1S/C11F24/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)35

>  <MOLECULAR_FORMULA>
C11F24

>  <AVERAGE_MASS>
588.083

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
587.961675912

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluoroundecanoic acid
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.5455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.0911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    1.6180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    1.6180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.2173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    3.1635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.6904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.2898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    3.2360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    1.7629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.3622   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    3.3084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    1.8353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270    0.4347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270    3.3808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001    1.9078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    0.5071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    3.4533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456    1.9802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4181    0.5796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4181    3.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8912    2.0527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9636    0.6520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9636    3.5982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4367    2.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5091    0.7245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5091    3.6706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9822    2.1976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0547    0.7969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0547    3.7431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5277    2.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3126    3.6103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3126    1.0746   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Molecule Name>
Perfluoroundecanoic acid

>  <INPUT>
DTXSID8047553

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8047553

>  <PREFERRED_NAME>
Perfluoroundecanoic acid

>  <CASRN>
2058-94-8

>  <INCHIKEY>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Henicosafluoroundecanoic acid

>  <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

>  <MOLECULAR_FORMULA>
C11HF21O2

>  <AVERAGE_MASS>
564.093

>  <NUMBER_OF_PUBMED_ARTICLES>
13

>  <PUBCHEM_DATA_SOURCES>
71

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
563.964120695

>  <MOL_FILE>
MOL_FILE

$$$$
Perfluorovaleraldehyde
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -1.2451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -2.4902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -0.3884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -1.9076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.1528   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.5255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -2.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -1.1880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -3.7924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -3.2099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.8277   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -4.4550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -3.9067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348   -5.3460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
Perfluorovaleraldehyde

>  <INPUT>
DTXSID40377824

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40377824

>  <PREFERRED_NAME>
Perfluorovaleraldehyde

>  <CASRN>
375-53-1

>  <INCHIKEY>
ILSWGKFIWBVLDG-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,5-Nonafluoropentanal

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

>  <INCHI_STRING>
InChI=1S/C5HF9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1H

>  <MOLECULAR_FORMULA>
C5HF9O

>  <AVERAGE_MASS>
248.048

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
247.988368119

>  <MOL_FILE>
MOL_FILE

$$$$
Perflutren
Actelion Java MolfileCreator 1.0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -2.8504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -1.3450   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.2221   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -1.2710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -2.6900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.3085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.1969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Molecule Name>
Perflutren

>  <INPUT>
DTXSID9052503

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID9052503

>  <PREFERRED_NAME>
Perflutren

>  <CASRN>
76-19-7

>  <INCHIKEY>
QYSGYZVSCZSLHT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Octafluoropropane

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

>  <INCHI_STRING>
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

>  <MOLECULAR_FORMULA>
C3F8

>  <AVERAGE_MASS>
188.02

>  <NUMBER_OF_PUBMED_ARTICLES>
1122

>  <PUBCHEM_DATA_SOURCES>
69

>  <CPDAT_COUNT>
3

>  <MONOISOTOPIC_MASS>
187.987225304

>  <MOL_FILE>
MOL_FILE

$$$$
Phenol, 2-amino-4-(heptafluoropropyl)-
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.8385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -4.3707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -4.2954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -6.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -6.5561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -8.0130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -8.0130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -8.7289   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -8.7289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029  -10.1858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
Phenol, 2-amino-4-(heptafluoropropyl)-

>  <INPUT>
DTXSID20485239

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20485239

>  <PREFERRED_NAME>
Phenol, 2-amino-4-(heptafluoropropyl)-

>  <CASRN>
61324-30-9

>  <INCHIKEY>
HATCNXLXAZKUEN-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-Amino-4-(heptafluoropropyl)phenol

>  <SMILES>
NC1=C(O)C=CC(=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H6F7NO/c10-7(11,8(12,13)9(14,15)16)4-1-2-6(18)5(17)3-4/h1-3,18H,17H2

>  <MOLECULAR_FORMULA>
C9H6F7NO

>  <AVERAGE_MASS>
277.142

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.033760958

>  <MOL_FILE>
MOL_FILE

$$$$
Phenol, 4-(heptafluoropropyl)-
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -1.3852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -2.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -2.8460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -4.3823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -4.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -4.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -5.8431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -6.5734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -6.5734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -8.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -8.0342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -8.7520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045  -10.2128   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
Phenol, 4-(heptafluoropropyl)-

>  <INPUT>
DTXSID00485237

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00485237

>  <PREFERRED_NAME>
Phenol, 4-(heptafluoropropyl)-

>  <CASRN>
61324-28-5

>  <INCHIKEY>
OTFLZXXBEWPSKG-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)phenol

>  <SMILES>
OC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F7O/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(17)4-2-5/h1-4,17H

>  <MOLECULAR_FORMULA>
C9H5F7O

>  <AVERAGE_MASS>
262.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
262.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
Phenol, 4-(heptafluoropropyl)-2-nitro-
Actelion Java MolfileCreator 1.0

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -1.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -1.3787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.9078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -2.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -2.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -4.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -4.2865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -5.8156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -6.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -6.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -7.9839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -7.9839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -8.6983   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -8.6983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337  -10.1522   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -7.8836   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016  -10.1522   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
>  <Molecule Name>
Phenol, 4-(heptafluoropropyl)-2-nitro-

>  <INPUT>
DTXSID60485238

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60485238

>  <PREFERRED_NAME>
Phenol, 4-(heptafluoropropyl)-2-nitro-

>  <CASRN>
61324-29-6

>  <INCHIKEY>
LMVJJFCXLDHFRV-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Heptafluoropropyl)-2-nitrophenol

>  <SMILES>
OC1=C(C=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C9H4F7NO3/c10-7(11,8(12,13)9(14,15)16)4-1-2-6(18)5(3-4)17(19)20/h1-3,18H

>  <MOLECULAR_FORMULA>
C9H4F7NO3

>  <AVERAGE_MASS>
307.124

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
307.007940134

>  <MOL_FILE>
MOL_FILE

$$$$
Phenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.0753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.6824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.7578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.3058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    2.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -2.0214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    1.3183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    3.9549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235    3.3648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -3.4778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.1219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    4.7585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665    4.1809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -4.2061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -4.2061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    4.9970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    2.9380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    5.5746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -5.6625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -5.6625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -6.3907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Molecule Name>
Phenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID90896535

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896535

>  <PREFERRED_NAME>
Phenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
78755-31-4

>  <INCHIKEY>
NGWMIKDDFJVFGQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Phenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H5F11O3/c13-8(10(16,17)18,7(24)25-6-4-2-1-3-5-6)26-12(22,23)9(14,15)11(19,20)21/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F11O3

>  <AVERAGE_MASS>
406.151

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
Phenyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.6799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.1504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.7552   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.5701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.0310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -2.0310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    1.3289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.9617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    3.3850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -3.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    4.7766   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    4.1999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.2124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    2.2190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    5.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    4.1121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    5.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -5.6667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.7648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.8238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    2.2943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -6.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.8400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    3.8990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    2.3695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599    2.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    0.9152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304    3.9742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Molecule Name>
Phenyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID60896542

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896542

>  <PREFERRED_NAME>
Phenyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
312943-34-3

>  <INCHIKEY>
MLKBOEILAZUIPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Phenyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)OC1=CC=CC=C1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C15H5F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H

>  <MOLECULAR_FORMULA>
C15H5F17O4

>  <AVERAGE_MASS>
572.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
571.991637412

>  <MOL_FILE>
MOL_FILE

$$$$
Phenyl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    1.3839   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.2467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -0.6519   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.8578   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -2.0931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    2.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.3889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.7042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -2.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -2.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.0881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -4.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -4.2433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    3.9460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.3153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    3.4084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -4.8953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    4.2662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    4.7923   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    2.1617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
Phenyl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID80330473

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80330473

>  <PREFERRED_NAME>
Phenyl nonafluorobutane-1-sulfonate

>  <CASRN>
25628-11-9

>  <INCHIKEY>
UXPCZDYRRUONAJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Phenyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F9O3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)23(20,21)22-6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F9O3S

>  <AVERAGE_MASS>
376.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
375.981568662

>  <MOL_FILE>
MOL_FILE

$$$$
Phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
Actelion Java MolfileCreator 1.0

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -2.1482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.3841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.3841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -3.5886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -3.5886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    3.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    3.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.8941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -4.2964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    2.4835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095    2.4835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -5.7368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    3.2906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -6.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    4.8800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -7.8851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    5.6872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -7.8105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -7.8105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -9.3255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    7.0655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    4.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269    6.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -9.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -9.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744  -10.7659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    7.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347    5.2650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    7.3014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638  -10.6914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339  -10.6914   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489  -12.2063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491    8.6798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.0721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    8.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383  -12.1318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085  -12.1318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234  -13.6467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    9.4869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    6.8792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    8.9157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128  -13.5722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830  -13.5722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979  -15.0871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   10.2940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6227    7.6864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442    9.7104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724  -16.5276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873  -15.0126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575  -15.0126   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3735   10.5175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371   11.0887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8520    8.4811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

>  <INPUT>
DTXSID70472972

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70472972

>  <PREFERRED_NAME>
Phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

>  <CASRN>
290827-94-0

>  <INCHIKEY>
GNCTUKGIBHXUPH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C34H21F26P/c35-23(36,25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)57)16-14-18-6-10-21(11-7-18)61(20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(37,38)26(41,42)28(45,46)30(49,50)32(53,54)34(58,59)60/h1-13H,14-17H2

>  <MOLECULAR_FORMULA>
C34H21F26P

>  <AVERAGE_MASS>
954.474

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
954.096569912

>  <MOL_FILE>
MOL_FILE

$$$$
Phenyltris((perfluorohexyl)ethyl)stannane
Actelion Java MolfileCreator 1.0

 70 70  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    2.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    2.3765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -2.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.4407   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    3.9527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    3.9527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -3.5586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    1.5146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.0713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    4.7531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.4848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -3.4848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -4.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    3.0907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.0862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    1.5885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848   -2.4997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.5049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.9974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -4.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -4.9131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -6.4154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    3.1646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.1601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050    1.6623   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -2.4258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    0.5787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -0.9235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -6.3415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -6.3415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -7.8438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    3.2385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    0.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6811    1.7362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415   -2.3519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    0.6526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -0.8496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -7.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -7.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -9.2722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    3.3124   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    0.3078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573    1.8101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -2.2780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    0.7265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -0.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -9.1983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -9.1983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840  -10.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    3.3863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    0.3817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8334    1.8840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983   -2.2041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    0.8004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -0.7019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556  -10.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601  -10.6267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579  -12.1289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9073    3.4601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9073    0.4556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4096    1.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -2.1303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267    0.8743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289   -0.6280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
Phenyltris((perfluorohexyl)ethyl)stannane

>  <INPUT>
DTXSID30893528

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30893528

>  <PREFERRED_NAME>
Phenyltris((perfluorohexyl)ethyl)stannane

>  <CASRN>
175354-30-0

>  <INCHIKEY>
AQCCETXOSNSMHS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Phenyltris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/3C8H4F13.C6H5.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-2-4-6-5-3-1;/h3*1-2H2;1-5H;

>  <MOLECULAR_FORMULA>
C30H17F39Sn

>  <AVERAGE_MASS>
1237.114

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1237.972951

>  <MOL_FILE>
MOL_FILE

$$$$
Phosphonic acid, (3-(ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-, diethyl ester
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.2203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.8012   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.7026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.6656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -1.9229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.4052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    0.8998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    3.1802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -2.6255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -2.1078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -0.7396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -3.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -2.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.9984   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -1.4422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -4.0307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -3.5130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    2.3667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    1.7997   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -0.2219   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6424   -2.1448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385   -4.7333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2094   -4.2280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422    1.0970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.4422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106   -2.8597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068   -5.4483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776   -4.9306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625    1.8983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -1.3682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9458   -5.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3788   -3.5623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -6.1509   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Molecule Name>
Phosphonic acid, (3-(ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-, diethyl ester

>  <INPUT>
DTXSID0072356

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0072356

>  <PREFERRED_NAME>
Phosphonic acid, (3-(ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)-, diethyl ester

>  <CASRN>
71463-81-5

>  <INCHIKEY>
TZKLRKQCIBXVQE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl {3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonyl)amino]propyl}phosphonate

>  <SMILES>
CCOP(=O)(CCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C16H21F15NO5PS/c1-4-32(8-7-9-38(33,36-5-2)37-6-3)39(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H21F15NO5PS

>  <AVERAGE_MASS>
655.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
655.063853397

>  <MOL_FILE>
MOL_FILE

$$$$
Phosphonic acid, [3-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]propyl]-, diethyl ester
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.3674   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.2196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.8007   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.7022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    2.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.6652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.9217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -1.4043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.8993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    3.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.0370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -2.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -2.1065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.1971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -0.7391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -3.3261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -2.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    0.9978   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -1.4413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551   -4.0282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -3.5109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    2.3652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    1.7985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000   -0.2217   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376   -2.1435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348   -4.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043   -4.2253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    1.0964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -1.4413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0050   -2.8580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -5.4449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717   -4.9275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565    1.8971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -1.3674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -3.5601   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8572   -6.1471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391   -5.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3065   -6.3319   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -4.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2246   -6.8492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Molecule Name>
Phosphonic acid, [3-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]propyl]-, diethyl ester

>  <INPUT>
DTXSID5072355

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5072355

>  <PREFERRED_NAME>
Phosphonic acid, [3-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]propyl]-, diethyl ester

>  <CASRN>
71463-80-4

>  <INCHIKEY>
CGWCDHWSHVIYSL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl {3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]propyl}phosphonate

>  <SMILES>
CCOP(=O)(CCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C17H21F17NO5PS

>  <AVERAGE_MASS>
705.36

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
705.060659723

>  <MOL_FILE>
MOL_FILE

$$$$
Phosphorane, difluorotris(nonafluorobutyl)-
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.5435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.9065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.7963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.2328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.4210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -0.4288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    2.1683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.5925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.8943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    1.8008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.7350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -1.7273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.5068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -2.8421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    2.9646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.3888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    2.2540   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -0.6370   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    1.2373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -2.9278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -4.2631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    1.1638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    3.7608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    3.1851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    2.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.1348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251    1.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -4.0303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -4.3488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -5.6841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    3.9813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    1.9600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.5571   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6442    2.2418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    3.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274    0.3675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -7.1052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -5.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -5.7699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Molecule Name>
Phosphorane, difluorotris(nonafluorobutyl)-

>  <INPUT>
DTXSID20433053

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20433053

>  <PREFERRED_NAME>
Phosphorane, difluorotris(nonafluorobutyl)-

>  <CASRN>
91543-34-9

>  <INCHIKEY>
KINYELQWZVVDLB-UHFFFAOYSA-N

>  <IUPAC_NAME>
Difluoro[tris(nonafluorobutyl)]-lambda~5~-phosphane

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

>  <INCHI_STRING>
InChI=1S/C12F29P/c13-1(14,7(25,26)27)4(19,20)10(34,35)42(40,41,11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33

>  <MOLECULAR_FORMULA>
C12F29P

>  <AVERAGE_MASS>
726.059

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
725.927453725

>  <MOL_FILE>
MOL_FILE

$$$$
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.3424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    4.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    3.4710   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.9834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    5.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    2.7696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.5805   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    5.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    5.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    6.5671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    6.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    6.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    8.1152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    9.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    8.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    8.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -2.2132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
>  <Molecule Name>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID20896503

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896503

>  <PREFERRED_NAME>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
84123-65-9

>  <INCHIKEY>
NRZXKIZZNBTMRQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OCC=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H5F11O3/c1-2-3-22-4(21)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C9H5F11O3

>  <AVERAGE_MASS>
370.118

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.006303814

>  <MOL_FILE>
MOL_FILE

$$$$
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.2178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -1.2584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    2.3353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.8712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -3.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505    2.2143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    3.6905   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818    4.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -4.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    5.2394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7683    5.5903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971    5.7839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3249    3.5574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -5.4572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    6.7882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    8.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    9.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID70896518

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896518

>  <PREFERRED_NAME>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
117837-58-8

>  <INCHIKEY>
KNRMWQUWWSKFFC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)OCC=C)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H5F17O4/c1-2-3-31-4(30)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C12H5F17O4

>  <AVERAGE_MASS>
536.141

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
535.991637412

>  <MOL_FILE>
MOL_FILE

$$$$
Prop-2-en-1-yl heptadecafluorononanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.6508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.8739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.2904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.5136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -1.9413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.1644   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -0.5835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -2.5809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -1.2231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -3.8040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -3.2205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192   -1.8627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -4.4436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466   -3.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -2.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509   -5.0832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5044   -4.5109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3460   -3.1532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8648   -5.7341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8622   -5.1618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -3.8040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2113   -6.3849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2199   -5.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2873   -7.2153   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5777   -4.9710   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -5.6106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2932   -4.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6510   -5.4199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Molecule Name>
Prop-2-en-1-yl heptadecafluorononanoate

>  <INPUT>
DTXSID00336619

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00336619

>  <PREFERRED_NAME>
Prop-2-en-1-yl heptadecafluorononanoate

>  <CASRN>
117374-33-1

>  <INCHIKEY>
DCARDCAPXKDJAG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl heptadecafluorononanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C

>  <INCHI_STRING>
InChI=1S/C12H5F17O2/c1-2-3-31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C12H5F17O2

>  <AVERAGE_MASS>
504.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
42

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
504.001808172

>  <MOL_FILE>
MOL_FILE

$$$$
Prop-2-en-1-yl pentadecafluorooctanoate
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.3765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -4.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -4.2798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -5.8065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -5.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -5.7314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -7.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -7.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -7.1830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -8.7097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -8.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -8.6347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256  -10.1614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260  -10.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274  -10.0863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007  -11.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382  -12.3388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897  -12.3388   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648  -13.7904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539  -14.5037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289  -15.9553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Molecule Name>
Prop-2-en-1-yl pentadecafluorooctanoate

>  <INPUT>
DTXSID40895750

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895750

>  <PREFERRED_NAME>
Prop-2-en-1-yl pentadecafluorooctanoate

>  <CASRN>
20120-44-9

>  <INCHIKEY>
DNFFZVPOFBBNHH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl pentadecafluorooctanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C

>  <INCHI_STRING>
InChI=1S/C11H5F15O2/c1-2-3-28-4(27)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C11H5F15O2

>  <AVERAGE_MASS>
454.135

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
454.005001846

>  <MOL_FILE>
MOL_FILE

$$$$
Prop-2-en-1-yl tridecafluoroheptanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.8290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -4.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -5.7331   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -7.1852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -8.6372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135  -10.8904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152  -10.8904   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903  -12.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798  -13.0560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549  -14.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Molecule Name>
Prop-2-en-1-yl tridecafluoroheptanoate

>  <INPUT>
DTXSID50895726

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50895726

>  <PREFERRED_NAME>
Prop-2-en-1-yl tridecafluoroheptanoate

>  <CASRN>
53378-90-8

>  <INCHIKEY>
DASVACNPTZCVQR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Prop-2-en-1-yl tridecafluoroheptanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C

>  <INCHI_STRING>
InChI=1S/C10H5F13O2/c1-2-3-25-4(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1,3H2

>  <MOLECULAR_FORMULA>
C10H5F13O2

>  <AVERAGE_MASS>
404.127

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.00819552

>  <MOL_FILE>
MOL_FILE

$$$$
Propan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.3408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6402   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    2.1139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.6816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    4.0225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.4547   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    5.0009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    2.7662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.5798   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    5.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    5.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    6.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.1208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    6.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    6.6196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    8.0933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.5220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    0.6644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    9.6394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    8.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    8.1657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Molecule Name>
Propan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID60896502

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896502

>  <PREFERRED_NAME>
Propan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
147224-17-7

>  <INCHIKEY>
KRPLOVIXXGDVMC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CC(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F11O3/c1-3(2)22-4(21)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C9H7F11O3

>  <AVERAGE_MASS>
372.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.021953878

>  <MOL_FILE>
MOL_FILE

$$$$
Propan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.3313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    1.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    0.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.6944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.2179   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -1.2587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    1.5613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.9607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -1.9607   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.3480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7776    0.8714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    2.9047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -3.3646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643    2.2148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    3.6793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    4.2481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -4.0545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -4.0545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    5.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    5.5915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    5.7852   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3510    3.5583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    5.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    5.3011   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    6.7776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    6.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    6.8503   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    8.3268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132    9.8760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    8.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897    8.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Propan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID10896517

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896517

>  <PREFERRED_NAME>
Propan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
145510-88-9

>  <INCHIKEY>
BQAMBTZSSKIMFP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CC(C)OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H7F17O4/c1-3(2)31-4(30)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C12H7F17O4

>  <AVERAGE_MASS>
538.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
Propan-2-yl heptadecafluorononanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.6524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -1.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.7086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.2935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -2.5195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -1.9346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.1607   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.5736   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -2.5758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -1.2148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -3.8018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050   -3.2169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373   -1.8559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -4.4429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660   -3.8580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096   -2.4970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248   -5.0841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5270   -4.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593   -3.1382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746   -5.7252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8880   -5.1515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7203   -3.7905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2356   -6.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2490   -5.7927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3165   -7.2099   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6100   -4.9603   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9710   -5.6015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3320   -4.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0385   -7.0187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
Propan-2-yl heptadecafluorononanoate

>  <INPUT>
DTXSID20701380

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20701380

>  <PREFERRED_NAME>
Propan-2-yl heptadecafluorononanoate

>  <CASRN>
70910-41-7

>  <INCHIKEY>
UQUBSYBWYVTSRS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propan-2-yl heptadecafluorononanoate

>  <SMILES>
CC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O2/c1-3(2)31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H,1-2H3

>  <MOLECULAR_FORMULA>
C12H7F17O2

>  <AVERAGE_MASS>
506.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Propyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.3424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.6410   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.1165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.6849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    4.0273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    3.4710   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.9834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    5.0191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    2.7696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.5805   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    5.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    5.0916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    6.5671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    6.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    6.6397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    8.1152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    9.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    8.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    8.1877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -2.2132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Molecule Name>
Propyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID90896499

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896499

>  <PREFERRED_NAME>
Propyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
147224-16-6

>  <INCHIKEY>
NVVKOWCWRZULDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
CCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H7F11O3/c1-2-3-22-4(21)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H7F11O3

>  <AVERAGE_MASS>
372.134

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
372.021953878

>  <MOL_FILE>
MOL_FILE

$$$$
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
Actelion Java MolfileCreator 1.0

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.0726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -1.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.6214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.6940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.2178   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -1.2584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    2.3353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.8712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -3.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505    2.2143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    3.6905   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818    4.2471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -4.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    5.2394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7683    5.5903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971    5.7839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3249    3.5574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -5.4572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    5.3120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    6.7882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    6.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    8.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    9.8858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    8.4096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Molecule Name>
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <INPUT>
DTXSID50896516

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896516

>  <PREFERRED_NAME>
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <CASRN>
145510-87-8

>  <INCHIKEY>
JWWKWKYBBAZYRD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

>  <SMILES>
CCCOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H7F17O4/c1-2-3-31-4(30)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O4

>  <AVERAGE_MASS>
538.157

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
538.007287476

>  <MOL_FILE>
MOL_FILE

$$$$
Propyl perfluoroheptanoate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.6504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.7064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.2895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -2.5118   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.9399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -0.5831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -3.1621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -2.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -1.2335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -3.8125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -3.2406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -1.8838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449   -4.4629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408   -3.8910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706   -2.5342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905   -5.1132   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4976   -4.5414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649   -5.9542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8544   -3.7004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2112   -4.3507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5680   -3.5097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9248   -4.1601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Molecule Name>
Propyl perfluoroheptanoate

>  <INPUT>
DTXSID60335704

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60335704

>  <PREFERRED_NAME>
Propyl perfluoroheptanoate

>  <CASRN>
134638-94-1

>  <INCHIKEY>
TWMBCWLVFGAURH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propyl tridecafluoroheptanoate

>  <SMILES>
CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13O2/c1-2-3-25-4(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13O2

>  <AVERAGE_MASS>
406.143

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
406.023845584

>  <MOL_FILE>
MOL_FILE

$$$$
Propyl perfluorononanoate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.4239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.6209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.3865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.4439   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    3.8279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    3.2544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    4.6384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    2.0200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    5.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    4.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    6.2594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    3.6409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    5.6858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    7.0698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641    4.4514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753    6.5087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648    7.8928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985    5.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097    7.3192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349    8.9152   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    6.5960   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    7.4065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8130    6.6833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0474    7.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
Propyl perfluorononanoate

>  <INPUT>
DTXSID10895762

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895762

>  <PREFERRED_NAME>
Propyl perfluorononanoate

>  <CASRN>
99156-01-1

>  <INCHIKEY>
WYUJXBVCEHNYGY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Propyl heptadecafluorononanoate

>  <SMILES>
CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17O2/c1-2-3-31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17O2

>  <AVERAGE_MASS>
506.159

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.017458236

>  <MOL_FILE>
MOL_FILE

$$$$
Pyrifluquinazon
Actelion Java MolfileCreator 1.0

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.2540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.4433   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.5580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -2.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -1.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -3.7620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -3.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -5.0160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -3.9646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -2.4193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -4.6360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -4.9400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -6.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -6.1940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -4.8640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -7.4479   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -6.1180   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -7.3719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -8.7019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426   -6.0420   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4226   -8.6259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -8.6259   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -9.9559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7659   -4.6360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3746   -4.5600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1979   -5.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1979   -3.1540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8192   -5.7380   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8192   -3.0780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6426   -4.3320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
Pyrifluquinazon

>  <INPUT>
DTXSID6058057

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6058057

>  <PREFERRED_NAME>
Pyrifluquinazon

>  <CASRN>
337458-27-2

>  <INCHIKEY>
MIOBBYRMXGNORL-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-{[(pyridin-3-yl)methyl]amino}-3,4-dihydroquinazolin-2(1H)-one

>  <SMILES>
CC(=O)N1C(=O)N(CC2=C1C=CC(=C2)C(F)(C(F)(F)F)C(F)(F)F)NCC1=CN=CC=C1

>  <INCHI_STRING>
InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3

>  <MOLECULAR_FORMULA>
C19H15F7N4O2

>  <AVERAGE_MASS>
464.344

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
47

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
464.10832288

>  <MOL_FILE>
MOL_FILE

$$$$
Quinolin-8-yl nonafluorobutane-1-sulfonate
Actelion Java MolfileCreator 1.0

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -1.2114   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    1.3582   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7953   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.7097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.3615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.9210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.6485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -1.4194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    3.1569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    3.1569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.6307   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.0612   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -2.1291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    2.4472   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    4.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    4.7231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -3.3404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -0.7709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -2.8387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    3.2303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    5.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    5.5184   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -3.5362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -4.0501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281   -1.4806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    4.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 17 23  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Molecule Name>
Quinolin-8-yl nonafluorobutane-1-sulfonate

>  <INPUT>
DTXSID40896166

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896166

>  <PREFERRED_NAME>
Quinolin-8-yl nonafluorobutane-1-sulfonate

>  <CASRN>
41605-60-1

>  <INCHIKEY>
QXNCMHKRMJEHRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Quinolin-8-yl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC1=C2N=CC=CC2=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H

>  <MOLECULAR_FORMULA>
C13H6F9NO3S

>  <AVERAGE_MASS>
427.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
426.992467698

>  <MOL_FILE>
MOL_FILE

$$$$
S-((Perfluoro-5-methylhexyl)ethyl)-2-methylpropenethioate
Actelion Java MolfileCreator 1.0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -0.0259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    1.6291   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.6118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    3.9694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    2.6894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -0.9827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.5301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -2.2498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -0.9697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -2.3144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.5430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -0.9180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854    0.6206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337   -2.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146   -1.0085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275    0.3879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568   -2.3791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3178   -0.4267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5635   -1.7714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -0.7241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5247    1.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4080   -0.9956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9167    0.4137   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3607   -2.0946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7833    2.7023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9082    1.9265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4645    2.1722   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Molecule Name>
S-((Perfluoro-5-methylhexyl)ethyl)-2-methylpropenethioate

>  <INPUT>
DTXSID3067574

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3067574

>  <PREFERRED_NAME>
S-((Perfluoro-5-methylhexyl)ethyl)-2-methylpropenethioate

>  <CASRN>
30769-91-6

>  <INCHIKEY>
LDEYRMSHMYWNMA-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-[3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl] 2-methylprop-2-enethioate

>  <SMILES>
CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H9F15OS/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C13H9F15OS

>  <AVERAGE_MASS>
498.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
498.013458529

>  <MOL_FILE>
MOL_FILE

$$$$
S-((Perfluoro-7-(methyl)octyl)ethyl) thiomethacrylate
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -1.2411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.8414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -1.8300   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -1.8300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    2.2718   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.9886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -3.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    3.1132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.0194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    4.4594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649    3.9546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    2.8608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    5.3008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    4.7749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    3.7021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    6.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    5.6163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988    4.5225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    6.9626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2036    6.4577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0450    5.3639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    7.8040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5499    7.2991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3913    6.2053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9609    8.6454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8961    8.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7375    7.0467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919   10.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2423    8.9819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981   10.2440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9382   11.6744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029   12.1792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533   10.3281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0837    7.8881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5886    9.8233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
>  <Molecule Name>
S-((Perfluoro-7-(methyl)octyl)ethyl) thiomethacrylate

>  <INPUT>
DTXSID5067394

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5067394

>  <PREFERRED_NAME>
S-((Perfluoro-7-(methyl)octyl)ethyl) thiomethacrylate

>  <CASRN>
28506-33-4

>  <INCHIKEY>
LELPCBUDRUDINH-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl] 2-methylprop-2-enethioate

>  <SMILES>
CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H9F19OS/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C15H9F19OS

>  <AVERAGE_MASS>
598.27

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
598.007071181

>  <MOL_FILE>
MOL_FILE

$$$$
S-((Perfluoro-9-methyldecyl)ethyl) 2-methyl-2-propenethioate
Actelion Java MolfileCreator 1.0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.2040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.0730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.4079   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.1310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.4229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.2189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.3349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    1.4958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645    3.0525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645    0.0851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    1.5688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    3.1254   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    0.1581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    1.6418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    3.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    0.2311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5615    1.7147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344    3.2714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344    0.3040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1181    1.7877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1911    3.3443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1911    0.3770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6747    1.8607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7477    3.4173   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7477    0.4500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2314    1.9336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3043    3.4903   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3043    0.5229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7880    2.0066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8610    3.5632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8610    0.5959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3446    2.0796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9013    2.1525   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4176    0.6689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4176    3.6362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4906   -0.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9742    0.7418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2988   -0.1095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4906    5.1928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2988    4.5604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9742    3.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
>  <Molecule Name>
S-((Perfluoro-9-methyldecyl)ethyl) 2-methyl-2-propenethioate

>  <INPUT>
DTXSID8067573

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8067573

>  <PREFERRED_NAME>
S-((Perfluoro-9-methyldecyl)ethyl) 2-methyl-2-propenethioate

>  <CASRN>
30769-88-1

>  <INCHIKEY>
ZBPHBMSKQBHWJR-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enethioate

>  <SMILES>
CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C17H9F23OS/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3

>  <MOLECULAR_FORMULA>
C17H9F23OS

>  <AVERAGE_MASS>
698.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
698.000683833

>  <MOL_FILE>
MOL_FILE

$$$$
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl) ethanethioate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.6888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.0907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.0967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.3324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    3.8793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    3.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.9518   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    5.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    5.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    5.4987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    6.9731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    7.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    7.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    8.5199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    8.5924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    8.5924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   10.0668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   10.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   10.1393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   11.6137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   13.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   11.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   11.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl) ethanethioate

>  <INPUT>
DTXSID60895691

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60895691

>  <PREFERRED_NAME>
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl) ethanethioate

>  <CASRN>
213681-67-5

>  <INCHIKEY>
SVEVXDYTPMSOIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl) ethanethioate

>  <SMILES>
CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F13OS/c1-4(24)25-3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C10H7F13OS

>  <AVERAGE_MASS>
422.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
422.001002138

>  <MOL_FILE>
MOL_FILE

$$$$
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.1915   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -2.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.1915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.4844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.8787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -1.7123   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -1.1265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.2366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -2.3545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.7799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604   -0.4168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -3.0078   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786   -2.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235   -1.0815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365   -3.6725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5417   -3.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3866   -1.7349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8883   -4.3259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9048   -3.7514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7497   -2.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2514   -4.9793   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2679   -4.4047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1128   -3.0416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6258   -5.6327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6310   -5.0919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9941   -5.7340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4759   -3.7288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9889   -6.3198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

>  <INPUT>
DTXSID30895749

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30895749

>  <PREFERRED_NAME>
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

>  <CASRN>
125640-21-3

>  <INCHIKEY>
FCWDPZFBROQQBN-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

>  <SMILES>
CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H7F17OS/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C12H7F17OS

>  <AVERAGE_MASS>
522.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
521.99461479

>  <MOL_FILE>
MOL_FILE

$$$$
S-Ethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-oxopropyl)pentanethioate
Actelion Java MolfileCreator 1.0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -0.6952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    2.3540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.3540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    3.9153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.6588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    3.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    3.9884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    5.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.4516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    5.5497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    5.5497   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    7.0377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    1.7564   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    4.0128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    8.5989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    7.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    7.1109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Molecule Name>
S-Ethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-oxopropyl)pentanethioate

>  <INPUT>
DTXSID70895682

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70895682

>  <PREFERRED_NAME>
S-Ethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-oxopropyl)pentanethioate

>  <CASRN>
1392881-17-2

>  <INCHIKEY>
MZZMFOVBQGDNTB-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-Ethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-oxopropyl)pentanethioate

>  <SMILES>
CCSC(=O)C(CC(C)=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C10H11F7O2S/c1-3-20-7(19)6(4-5(2)18)8(11,12)9(13,14)10(15,16)17/h6H,3-4H2,1-2H3

>  <MOLECULAR_FORMULA>
C10H11F7O2S

>  <AVERAGE_MASS>
328.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
328.036797909

>  <MOL_FILE>
MOL_FILE

$$$$
S-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    0.0741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.4449   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    2.7416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.0003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -2.5070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -3.9396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -2.4329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -2.4329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.0871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    0.5804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.5804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Molecule Name>
S-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate

>  <INPUT>
DTXSID30896332

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30896332

>  <PREFERRED_NAME>
S-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate

>  <CASRN>
1097631-01-0

>  <INCHIKEY>
RRZDHOAZQMLOTR-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate

>  <SMILES>
CC(=O)SCCC(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H7F7OS/c1-4(15)16-3-2-5(8,6(9,10)11)7(12,13)14/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C7H7F7OS

>  <AVERAGE_MASS>
272.18

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
272.01058316

>  <MOL_FILE>
MOL_FILE

$$$$
Tetracosafluoro-1-iodo-11-(trifluoromethyl)dodecane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -1.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.8218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -1.3379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -2.7489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    0.2189   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -2.6759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.2919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.1920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.6029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    0.3649   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -1.1190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -2.5299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    0.4379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304   -2.4569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304    0.5109   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143   -0.9730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4872   -2.3840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4872    0.5838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9711   -0.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0441   -2.3110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0441    0.6568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5280   -0.8271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6010   -2.2380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6010    0.7298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0849   -0.7541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3064   -1.8731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1579    0.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6418   -0.6811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1986   -0.6082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7147   -2.0921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7147    0.8757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7877   -3.5030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3038   -2.0191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2716   -2.0191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7877    2.4326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5957    1.8001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2716    0.9487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Molecule Name>
Tetracosafluoro-1-iodo-11-(trifluoromethyl)dodecane

>  <INPUT>
DTXSID4062933

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID4062933

>  <PREFERRED_NAME>
Tetracosafluoro-1-iodo-11-(trifluoromethyl)dodecane

>  <CASRN>
3248-61-1

>  <INCHIKEY>
UHFPYSDLCDSLDC-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Tetracosafluoro-12-iodo-2-(trifluoromethyl)dodecane

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

>  <INCHI_STRING>
InChI=1S/C13F27I/c14-1(11(33,34)35,12(36,37)38)2(15,16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)13(39,40)41

>  <MOLECULAR_FORMULA>
C13F27I

>  <AVERAGE_MASS>
796.004

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
795.86136

>  <MOL_FILE>
MOL_FILE

$$$$
Tetradecanoic acid, 1,1'-(methyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silylene) ester
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.7869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.1986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    2.6877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.7603   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    4.0315   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    2.7603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.7845   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    0.8717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    2.8329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753    0.1937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.3269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    2.2155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    1.6586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    4.1768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192   -0.4964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    3.0024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.4600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    2.4334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    4.2494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630    0.2785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179    3.7773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.2349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    3.2203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    5.5932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4068   -0.4116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899    4.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    2.0218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    4.5642   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3463    5.6659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7506    0.3753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1332    7.0097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0945   -0.3148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6828    7.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4383    0.4722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4698    8.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7821   -0.2179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0194    8.4988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1260    0.5690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8063    9.8426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4698   -0.1211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <Molecule Name>
Tetradecanoic acid, 1,1'-(methyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silylene) ester

>  <INPUT>
DTXSID00881134

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00881134

>  <PREFERRED_NAME>
Tetradecanoic acid, 1,1'-(methyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silylene) ester

>  <CASRN>
94094-26-5

>  <INCHIKEY>
GESMFLWHJHJCRF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2'-[Methyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silanediyl]ditetradecanoic acid

>  <SMILES>
CCCCCCCCCCCCC(C(O)=O)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CCCCCCCCCCCC)C(O)=O

>  <INCHI_STRING>
InChI=1/C35H61F9O4Si/c1-4-6-8-10-12-14-16-18-20-22-24-28(30(45)46)49(3,27-26-32(36,37)33(38,39)34(40,41)35(42,43)44)29(31(47)48)25-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3,(H,45,46)(H,47,48)

>  <MOLECULAR_FORMULA>
C35H61F9O4Si

>  <AVERAGE_MASS>
744.94

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
744.419540446

>  <MOL_FILE>
MOL_FILE

$$$$
Tetradecyl perfluorobutanoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.7461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -1.3406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -2.6113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.0699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -2.0051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.2758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.5945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -2.6813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -4.1502   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.8070   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -2.5064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   -1.6321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656   -2.3082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363   -1.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069   -2.1101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9776   -1.2357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2483   -1.9585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5190   -1.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7897   -1.8186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0604   -0.9443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3311   -1.6204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6018   -0.7461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8725   -1.4222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1432   -0.5479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Molecule Name>
Tetradecyl perfluorobutanoate

>  <INPUT>
DTXSID00895655

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895655

>  <PREFERRED_NAME>
Tetradecyl perfluorobutanoate

>  <CASRN>
7365-36-8

>  <INCHIKEY>
QIUJCCVBRUUHMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetradecyl heptafluorobutanoate

>  <SMILES>
CCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H29F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15(26)16(19,20)17(21,22)18(23,24)25/h2-14H2,1H3

>  <MOLECULAR_FORMULA>
C18H29F7O2

>  <AVERAGE_MASS>
410.417

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.205577315

>  <MOL_FILE>
MOL_FILE

$$$$
Tetrafluoroethylene
Actelion Java MolfileCreator 1.0

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.3625   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    2.7361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    1.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    0.2010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    2.8031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
Tetrafluoroethylene

>  <INPUT>
DTXSID6021325

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6021325

>  <PREFERRED_NAME>
Tetrafluoroethylene

>  <CASRN>
116-14-3

>  <INCHIKEY>
BFKJFAAPBSQJPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetrafluoroethene

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

>  <INCHI_STRING>
InChI=1S/C2F4/c3-1(4)2(5)6

>  <MOLECULAR_FORMULA>
C2F4

>  <AVERAGE_MASS>
100.016

>  <NUMBER_OF_PUBMED_ARTICLES>
89

>  <PUBCHEM_DATA_SOURCES>
79

>  <CPDAT_COUNT>
487

>  <MONOISOTOPIC_MASS>
99.993612652

>  <MOL_FILE>
MOL_FILE

$$$$
Tetrakis(trifluoromethoxy)methane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    0.7834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.1385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.4446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.5668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    0.2541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    2.2656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -0.3176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756    1.0375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    3.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1307    1.8209   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5590   -0.1906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    2.3926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    4.9758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    4.4041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    2.9643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -2.7737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -2.2021   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -0.7623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Molecule Name>
Tetrakis(trifluoromethoxy)methane

>  <INPUT>
DTXSID40552018

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40552018

>  <PREFERRED_NAME>
Tetrakis(trifluoromethoxy)methane

>  <CASRN>
92639-87-7

>  <INCHIKEY>
RDKTYTPOMDGHCP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tetrakis(trifluoromethoxy)methane

>  <SMILES>
FC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)OC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5F12O4/c6-1(7,8)18-5(19-2(9,10)11,20-3(12,13)14)21-4(15,16)17

>  <MOLECULAR_FORMULA>
C5F12O4

>  <AVERAGE_MASS>
352.032

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
351.960496436

>  <MOL_FILE>
MOL_FILE

$$$$
Thiobenzyl N-heptafluorobutyrylanthranilate
Actelion Java MolfileCreator 1.0

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.7883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.3648   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.8745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.8745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    2.4510   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.0446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -2.0446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    3.2393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    2.5372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    4.8158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    4.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    4.8897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    6.3924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    6.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    6.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    7.9689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    9.5455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    8.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    8.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
Thiobenzyl N-heptafluorobutyrylanthranilate

>  <INPUT>
DTXSID60231732

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60231732

>  <PREFERRED_NAME>
Thiobenzyl N-heptafluorobutyrylanthranilate

>  <CASRN>
82422-25-1

>  <INCHIKEY>
QQIQOXWHMJDAHF-UHFFFAOYSA-N

>  <IUPAC_NAME>
S-Benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanamido)benzene-1-carbothioate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=CC=C1C(=O)SCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C18H12F7NO2S/c19-16(20,17(21,22)18(23,24)25)15(28)26-13-9-5-4-8-12(13)14(27)29-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,26,28)

>  <MOLECULAR_FORMULA>
C18H12F7NO2S

>  <AVERAGE_MASS>
439.35

>  <NUMBER_OF_PUBMED_ARTICLES>
2

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
439.047696945

>  <MOL_FILE>
MOL_FILE

$$$$
Thiophene, 2-(tridecafluorohexyl)-
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    0.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    0.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.4629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -1.2556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    2.5354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.5354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    4.0083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    4.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    5.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    5.6261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    5.6261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    7.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    7.1714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    7.1714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    8.6443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    8.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    8.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   10.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   11.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   10.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   10.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Molecule Name>
Thiophene, 2-(tridecafluorohexyl)-

>  <INPUT>
DTXSID90438757

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90438757

>  <PREFERRED_NAME>
Thiophene, 2-(tridecafluorohexyl)-

>  <CASRN>
128032-22-4

>  <INCHIKEY>
QALDKDRKOUMDGV-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-(Tridecafluorohexyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=CS1

>  <INCHI_STRING>
InChI=1S/C10H3F13S/c11-5(12,4-2-1-3-24-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H

>  <MOLECULAR_FORMULA>
C10H3F13S

>  <AVERAGE_MASS>
402.17

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
401.97478739

>  <MOL_FILE>
MOL_FILE

$$$$
Thiophene, 3-(heptadecafluorooctyl)-
Actelion Java MolfileCreator 1.0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.0721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    2.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    1.5382   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    3.9175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    3.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    3.9896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    5.4557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    5.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    5.5278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    6.9939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    7.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    7.0660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    8.5320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    8.6041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    8.6041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   10.0702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   10.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   10.1423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   11.6084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   11.6805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   11.6805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   13.1466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   13.2187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   13.2187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   14.6847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   16.2229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   14.7568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   14.7568   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
Thiophene, 3-(heptadecafluorooctyl)-

>  <INPUT>
DTXSID90441943

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90441943

>  <PREFERRED_NAME>
Thiophene, 3-(heptadecafluorooctyl)-

>  <CASRN>
96721-82-3

>  <INCHIKEY>
HCQJAAKQIMFGKR-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-(Heptadecafluorooctyl)thiophene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CSC=C1

>  <INCHI_STRING>
InChI=1S/C12H3F17S/c13-5(14,4-1-2-30-3-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H

>  <MOLECULAR_FORMULA>
C12H3F17S

>  <AVERAGE_MASS>
502.19

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
501.968400042

>  <MOL_FILE>
MOL_FILE

$$$$
Thymidine, 5'-O-[[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]bis(4-methoxyphenyl)methyl]-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite]
Actelion Java MolfileCreator 1.0

 80 84  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.5939   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.4228   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.0392   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -0.2969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -1.8805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    2.5981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.5815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.1485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -3.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    3.2043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    3.6373   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.0640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.6207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -2.2641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.7611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    1.9053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -3.6621   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -4.2312   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    3.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -4.0332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    4.8498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.8455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -4.0951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -6.0251   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -5.4436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    6.1117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    5.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    3.2291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    5.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    3.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    1.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -6.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -5.6911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    7.5840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    6.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.9095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    6.3220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0831    3.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057    0.8784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -7.5716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438    7.8685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    5.4931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2192    1.8558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758    9.3408   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    6.1736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5430    1.3362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   10.6027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    7.7572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791   -0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -0.6310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224   -1.9548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5348    0.8413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3266   -1.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6462   -2.4867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    0.3093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6504   -1.6949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9700   -3.0187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -0.2227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   -2.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938   -3.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5062   -0.7547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -2.7589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8300   -1.2867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176   -4.0827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6218   -3.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1538   -1.8187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414   -4.6147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9456   -3.8229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4776   -2.3507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2652   -5.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2694   -4.3549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5889   -5.6787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014   -2.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5932   -4.8869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  3  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  2  0  0  0  0
 36 44  1  0  0  0  0
 37 45  2  0  0  0  0
 38 46  2  0  0  0  0
 40 47  2  0  0  0  0
 42 48  2  0  0  0  0
 44 49  2  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 16 18  1  0  0  0  0
 31 38  1  0  0  0  0
 41 47  1  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
M  END
>  <Molecule Name>
Thymidine, 5'-O-[[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]bis(4-methoxyphenyl)methyl]-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite]

>  <INPUT>
DTXSID00897093

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897093

>  <PREFERRED_NAME>
Thymidine, 5'-O-[[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]bis(4-methoxyphenyl)methyl]-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite]

>  <CASRN>
902456-09-1

>  <INCHIKEY>
ISTSQSORQULSAL-NEBJRPIFSA-N

>  <IUPAC_NAME>
3'-O-{(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-5'-O-{[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methyl}thymidine

>  <SMILES>
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)N1C=C(C)C(=O)NC1=O)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C50H52F17N4O8P/c1-28(2)71(29(3)4)80(77-24-8-23-68)79-37-25-39(70-26-30(5)40(72)69-41(70)73)78-38(37)27-76-43(33-13-17-35(74-6)18-14-33,34-15-19-36(75-7)20-16-34)32-11-9-31(10-12-32)21-22-42(51,52)44(53,54)45(55,56)46(57,58)47(59,60)48(61,62)49(63,64)50(65,66)67/h9-20,26,28-29,37-39H,8,21-22,24-25,27H2,1-7H3,(H,69,72,73)/t37-,38+,39+,80?/m0/s1

>  <MOLECULAR_FORMULA>
C50H52F17N4O8P

>  <AVERAGE_MASS>
1190.933

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1190.325130419

>  <MOL_FILE>
MOL_FILE

$$$$
Tribromofluoromethane
Actelion Java MolfileCreator 1.0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.3848   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3848   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.9207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Molecule Name>
Tribromofluoromethane

>  <INPUT>
DTXSID2059859

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID2059859

>  <PREFERRED_NAME>
Tribromofluoromethane

>  <CASRN>
353-54-8

>  <INCHIKEY>
IHZAEIHJPNTART-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tribromo(fluoro)methane

>  <SMILES>
FC(Br)(Br)Br

>  <INCHI_STRING>
InChI=1S/CBr3F/c2-1(3,4)5

>  <MOLECULAR_FORMULA>
CBr3F

>  <AVERAGE_MASS>
270.721

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
58

>  <CPDAT_COUNT>
1

>  <MONOISOTOPIC_MASS>
267.753417

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.8008   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    2.1861   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4545   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.6017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.9307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    1.7316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    3.1168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.4762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    2.5324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    3.9176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    1.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.3332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    4.7185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    2.0779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877    4.1341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    5.5193   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.8787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430    4.9349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    3.6796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    5.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538    6.5366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    4.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.1210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID50229163

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50229163

>  <PREFERRED_NAME>
Trichloro((perfluorohexyl)ethyl)silane

>  <CASRN>
78560-45-9

>  <INCHIKEY>
PISDRBMXQBSCIP-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C8H4Cl3F13Si/c9-25(10,11)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4Cl3F13Si

>  <AVERAGE_MASS>
481.53

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
57

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.8940259

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro(1,1,2,2,3,3,4,4-octafluorobutyl)-silane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.6424   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.8707   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.7212   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -1.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    0.0789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.5131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.9271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247   -0.5635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -2.5694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -1.2058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -3.7978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180   -3.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816   -2.3778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856   -4.6317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro(1,1,2,2,3,3,4,4-octafluorobutyl)-silane

>  <INPUT>
DTXSID90880136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90880136

>  <PREFERRED_NAME>
Trichloro(1,1,2,2,3,3,4,4-octafluorobutyl)-silane

>  <CASRN>
375-63-3

>  <INCHIKEY>
MYZMPPUVPXNBEL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(1,1,2,2,3,3,4,4-octafluorobutyl)silane

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C4HCl3F8Si/c5-16(6,7)4(14,15)3(12,13)2(10,11)1(8)9/h1H

>  <MOLECULAR_FORMULA>
C4HCl3F8Si

>  <AVERAGE_MASS>
335.47

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
333.878535

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.6590   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -1.8919   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.7015   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -1.3179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    0.0425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.5508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.9769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679   -0.6165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.2098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -2.6359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -1.2754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -3.8688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8023   -3.2948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627   -2.5083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5232   -3.1673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8836   -3.8263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3097   -1.8069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -4.4002   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <INPUT>
DTXSID30701159

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30701159

>  <PREFERRED_NAME>
Trichloro(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <CASRN>
78560-47-1

>  <INCHIKEY>
ANCJPQMZAFESOZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <SMILES>
FC(F)(F)CCC(F)(F)C(F)(F)C(F)(F)[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C6H4Cl3F9Si/c7-19(8,9)6(17,18)5(15,16)3(10,11)1-2-4(12,13)14/h1-2H2

>  <MOLECULAR_FORMULA>
C6H4Cl3F9Si

>  <AVERAGE_MASS>
381.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
379.9004132

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro(3,3,4,4,5,5,5-heptafluoropentyl)silane
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.6583   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.8899   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.7007   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.3165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -0.5309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360   -1.1891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    0.1699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -1.8474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5807   -0.4884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368   -3.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540   -2.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5130   -3.1639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9397   -1.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -3.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro(3,3,4,4,5,5,5-heptafluoropentyl)silane

>  <INPUT>
DTXSID10621407

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10621407

>  <PREFERRED_NAME>
Trichloro(3,3,4,4,5,5,5-heptafluoropentyl)silane

>  <CASRN>
866-24-0

>  <INCHIKEY>
HPQDRJIVNDILHK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro(3,3,4,4,5,5,5-heptafluoropentyl)silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C5H4Cl3F7Si/c6-16(7,8)2-1-3(9,10)4(11,12)5(13,14)15/h1-2H2

>  <MOLECULAR_FORMULA>
C5H4Cl3F7Si

>  <AVERAGE_MASS>
331.51

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
329.9036069

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro(3-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy)propyl)silane
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.0753   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.6826   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.3813   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -1.0925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -1.0171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -2.2603   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -2.1849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -2.1096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -3.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -0.5776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -5.0982   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393   -3.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -3.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    1.0297   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393   -0.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro(3-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy)propyl)silane

>  <INPUT>
DTXSID40880222

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880222

>  <PREFERRED_NAME>
Trichloro(3-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy)propyl)silane

>  <CASRN>
15538-93-9

>  <INCHIKEY>
GATGUNJRFUIHOM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro{3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propyl}silane

>  <SMILES>
FC(F)(F)C(F)(OCCC[Si](Cl)(Cl)Cl)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H6Cl3F7OSi/c7-18(8,9)3-1-2-17-4(10,5(11,12)13)6(14,15)16/h1-3H2

>  <MOLECULAR_FORMULA>
C6H6Cl3F7OSi

>  <AVERAGE_MASS>
361.54

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
2

>  <MONOISOTOPIC_MASS>
359.9141716

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro[4-(perfluorooctyl)phenyl]silane
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -1.2329   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -2.4546   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.3923   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -1.8942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.0648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -3.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -3.9565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -3.1271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -3.7884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -2.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -5.0101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -4.4385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061   -3.0711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -5.6602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105   -5.0998   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4623   -3.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380   -6.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779   -5.7499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8185   -4.3937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278   -6.9828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453   -6.4224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1859   -5.0662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6616   -7.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7127   -7.0837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5533   -5.7275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0514   -8.3166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0801   -7.7562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9207   -6.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4188   -8.9891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4475   -8.4062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7526   -9.6392   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2882   -7.0500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8149   -9.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro[4-(perfluorooctyl)phenyl]silane

>  <INPUT>
DTXSID90703694

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90703694

>  <PREFERRED_NAME>
Trichloro[4-(perfluorooctyl)phenyl]silane

>  <CASRN>
753025-21-7

>  <INCHIKEY>
UAEYHUAYUMSDJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro[4-(heptadecafluorooctyl)phenyl]silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)[Si](Cl)(Cl)Cl

>  <INCHI_STRING>
InChI=1S/C14H4Cl3F17Si/c15-35(16,17)6-3-1-5(2-4-6)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)34/h1-4H

>  <MOLECULAR_FORMULA>
C14H4Cl3F17Si

>  <AVERAGE_MASS>
629.59

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
627.8876385

>  <MOL_FILE>
MOL_FILE

$$$$
Trichloro[5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-(tridecafluorohexyl)decyl]silane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5530   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.6258   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.6258   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    3.8946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    5.4476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    3.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    5.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    5.5204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    7.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.7835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    7.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    7.0734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    8.5536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    1.0920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    8.6264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    8.6264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   10.1066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.1092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    2.4387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.3882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   10.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   10.1794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   11.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -0.8129   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    1.7350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -0.3033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   11.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093   11.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   13.2126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.5045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407    1.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2988   -0.9949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   14.7656   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   13.2854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   13.2854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073   -2.1960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0753    0.3519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6456   -1.6865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9540   -2.8876   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342   -0.3397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9923   -2.3902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3390   -3.0817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3007   -3.5913   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7809   -1.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Molecule Name>
Trichloro[5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-(tridecafluorohexyl)decyl]silane

>  <INPUT>
DTXSID20895632

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895632

>  <PREFERRED_NAME>
Trichloro[5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-(tridecafluorohexyl)decyl]silane

>  <CASRN>
1621953-16-9

>  <INCHIKEY>
DNAXFVIUOFWRIJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trichloro[5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-(tridecafluorohexyl)decyl]silane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(C[Si](Cl)(Cl)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C16H7Cl3F26Si/c17-46(18,19)3-4(6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(43,44)45)1-2-5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)42/h4H,1-3H2

>  <MOLECULAR_FORMULA>
C16H7Cl3F26Si

>  <AVERAGE_MASS>
827.63

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
825.8967421

>  <MOL_FILE>
MOL_FILE

$$$$
Tricyclo[7.3.3.15,11]heptasiloxane-3,7-diol, 1,3,5,7,9,11,14-heptacyclopentyl-14-[[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy]-
Actelion Java MolfileCreator 1.0

 78 87  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.1971   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.0688   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    2.7361   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    5.4723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    1.4536   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.7528   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    0.4275   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    7.0113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    5.7288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7695   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    4.4890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    2.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.4963   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.4369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.8216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    1.9238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.0428   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    0.5558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    8.0374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    7.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.2993   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    4.8310   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    3.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.8383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.8811   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.1636   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -3.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.3420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.8383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.8123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -2.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    6.7976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    6.0280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    4.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    2.9926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -3.1209   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -2.5651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -4.2324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -4.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1062    0.2138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2344    1.5818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    0.5985   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -1.4108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    6.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    7.6099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -3.6339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4556   -2.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.1710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.2993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -1.9238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -3.1209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    7.5244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853    8.4649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -3.9759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106   -3.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    1.4963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    2.6079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    3.7194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    3.8049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    2.3941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    1.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236    1.9238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084    3.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    4.5317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656    5.0020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    3.2919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    2.6079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    2.4796   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    4.4035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192    6.0280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177    6.0280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    3.3347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4148    5.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7141    4.1897   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 38 48  1  0  0  0  0
 38 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 45 54  1  0  0  0  0
 46 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 50 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <Molecule Name>
Tricyclo[7.3.3.15,11]heptasiloxane-3,7-diol, 1,3,5,7,9,11,14-heptacyclopentyl-14-[[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy]-

>  <INPUT>
DTXSID60897150

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60897150

>  <PREFERRED_NAME>
Tricyclo[7.3.3.15,11]heptasiloxane-3,7-diol, 1,3,5,7,9,11,14-heptacyclopentyl-14-[[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy]-

>  <CASRN>
352538-84-2

>  <INCHIKEY>
KPGCEMIQTUXJTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3,5,7,9,11,14-Heptacyclopentyl-14-{[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy}tricyclo[7.3.3.1~5,11~]heptasiloxane-3,7-diol

>  <SMILES>
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si]1(O[Si]2(O[Si](O)(O[Si]3(O[Si](O)(O[Si](O1)(O[Si](O3)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1

>  <INCHI_STRING>
InChI=1/C45H75F13O12Si8/c1-71(2,32-31-40(46,47)41(48,49)42(50,51)43(52,53)44(54,55)45(56,57)58)61-74(35-21-7-8-22-35)66-76(37-25-11-12-26-37)64-72(59,33-17-3-4-18-33)62-75(36-23-9-10-24-36)63-73(60,34-19-5-6-20-34)65-77(67-74,38-27-13-14-28-38)70-78(68-75,69-76)39-29-15-16-30-39/h33-39,59-60H,3-32H2,1-2H3

>  <MOLECULAR_FORMULA>
C45H75F13O12Si8

>  <AVERAGE_MASS>
1279.742

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1278.320506254

>  <MOL_FILE>
MOL_FILE

$$$$
Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.0730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.0730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.4119   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.1179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.1179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    3.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -3.5298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    3.1890   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.6740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -4.2236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.7470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    4.7470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    6.2320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    6.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    6.3050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    7.7900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    7.8630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    7.8630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    9.3480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   10.9060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    9.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    9.4210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Molecule Name>
Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide

>  <INPUT>
DTXSID1071664

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1071664

>  <PREFERRED_NAME>
Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide

>  <CASRN>
68555-75-9

>  <INCHIKEY>
UYIBZOUSVFOPJK-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methylhexane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H8F13NO3S/c1-23(2-3-24)27(25,26)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h24H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C9H8F13NO3S

>  <AVERAGE_MASS>
457.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
457.001730415

>  <MOL_FILE>
MOL_FILE

$$$$
Tridecafluoro-N-(2-hydroxyethyl)-N-propylhexanesulphonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.2179   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.3655   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.7996   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.7012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.0984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    2.3743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -1.9191   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.6643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.4024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.8980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    3.1739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.6203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -2.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    0.1968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    4.7486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -0.7381   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -3.3215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -2.8049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.4393   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -4.0227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276   -3.5061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -2.1405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264   -4.7240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931   -4.2073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5586   -4.9085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9927   -2.8418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -5.4252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Tridecafluoro-N-(2-hydroxyethyl)-N-propylhexanesulphonamide

>  <INPUT>
DTXSID20234926

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20234926

>  <PREFERRED_NAME>
Tridecafluoro-N-(2-hydroxyethyl)-N-propylhexanesulphonamide

>  <CASRN>
85665-64-1

>  <INCHIKEY>
LTDRWTUOFBENPA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-propylhexane-1-sulfonamide

>  <SMILES>
CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F13NO3S/c1-2-3-25(4-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H12F13NO3S

>  <AVERAGE_MASS>
485.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
485.033030543

>  <MOL_FILE>
MOL_FILE

$$$$
Tridecafluoro-N-(4-hydroxybutyl)-N-methylhexanesulphonamide
Actelion Java MolfileCreator 1.0

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3682   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.8012   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.7149   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.3789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.6533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.9352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -1.4298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.8875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -0.0616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.6501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -2.1447   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    0.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -0.7765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -3.3650   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728   -2.8596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    0.9738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -1.4915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579   -4.0799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410   -3.5746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3217    0.2588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421   -2.2064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -4.7948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2091   -4.2895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5773   -5.0044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -2.9213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066   -5.5097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Molecule Name>
Tridecafluoro-N-(4-hydroxybutyl)-N-methylhexanesulphonamide

>  <INPUT>
DTXSID5071333

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5071333

>  <PREFERRED_NAME>
Tridecafluoro-N-(4-hydroxybutyl)-N-methylhexanesulphonamide

>  <CASRN>
68239-74-7

>  <INCHIKEY>
UXBLTIRZNSMGNQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(4-hydroxybutyl)-N-methylhexane-1-sulfonamide

>  <SMILES>
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H12F13NO3S/c1-25(4-2-3-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C11H12F13NO3S

>  <AVERAGE_MASS>
485.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
485.033030543

>  <MOL_FILE>
MOL_FILE

$$$$
Tridecafluoro-N-methylhexanesulphonamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.0745   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.3651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.6630   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.1489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -1.2907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    1.7375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -1.2162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    1.8119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.2978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -1.1418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    1.8864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    0.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -1.0673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.9608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    0.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772    0.5212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632   -0.9928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    2.0353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Tridecafluoro-N-methylhexanesulphonamide

>  <INPUT>
DTXSID3071359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3071359

>  <PREFERRED_NAME>
Tridecafluoro-N-methylhexanesulphonamide

>  <CASRN>
68259-15-4

>  <INCHIKEY>
HPPDPHZGXWMRHN-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-methylhexane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3

>  <MOLECULAR_FORMULA>
C7H4F13NO2S

>  <AVERAGE_MASS>
413.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
412.975515666

>  <MOL_FILE>
MOL_FILE

$$$$
Tridecafluorohexanesulphenyl chloride
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.6711   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.1258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.9309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.3165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3247   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    1.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    3.1175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.4763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    2.5330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    3.9185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    1.2773   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    3.3340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    2.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    4.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    4.1350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    4.9361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    2.8794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    5.5206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Tridecafluorohexanesulphenyl chloride

>  <INPUT>
DTXSID70237967

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70237967

>  <PREFERRED_NAME>
Tridecafluorohexanesulphenyl chloride

>  <CASRN>
89987-98-4

>  <INCHIKEY>
BEDWVNVYPXSFLZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Chlorosulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

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

>  <INCHI_STRING>
InChI=1S/C6ClF13S/c7-21-6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18

>  <MOLECULAR_FORMULA>
C6ClF13S

>  <AVERAGE_MASS>
386.56

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.920165

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.7932   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.3546   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.2081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.7078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4278   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -2.4162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.8786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    2.7823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -2.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -0.6346   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    0.7200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -1.8427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -1.3424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    0.0122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105   -2.5505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -2.0502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660   -0.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650   -3.2583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274   -2.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084   -1.4034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4196   -3.9661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4819   -3.4657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2752   -2.1112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7742   -4.6739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8365   -4.1735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1911   -4.8813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6297   -2.8190   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287   -5.3816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID1074915

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID1074915

>  <PREFERRED_NAME>
Triethoxy((perfluorohexyl)ethyl)silane

>  <CASRN>
51851-37-7

>  <INCHIKEY>
AVYKQOAMZCAHRG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C14H19F13O3Si/c1-4-28-31(29-5-2,30-6-3)8-7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-8H2,1-3H3

>  <MOLECULAR_FORMULA>
C14H19F13O3Si

>  <AVERAGE_MASS>
510.367

>  <NUMBER_OF_PUBMED_ARTICLES>
1

>  <PUBCHEM_DATA_SOURCES>
87

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
510.089587126

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.2250   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    1.3735   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.7053   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.8043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -2.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.4478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    2.1778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -0.4207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.6086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -3.6751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.6063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    2.9822   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.3836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.4129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.1879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    3.7865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    3.2173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    2.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502    3.3163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    4.1206   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    2.0912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    4.6898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <INPUT>
DTXSID40701160

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40701160

>  <PREFERRED_NAME>
Triethoxy(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <CASRN>
102390-98-7

>  <INCHIKEY>
AZOLQBGEMLPHAI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane

>  <SMILES>
CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H19F9O3Si/c1-4-22-25(23-5-2,24-6-3)12(20,21)11(18,19)9(13,14)7-8-10(15,16)17/h4-8H2,1-3H3

>  <MOLECULAR_FORMULA>
C12H19F9O3Si

>  <AVERAGE_MASS>
410.352

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
410.095974474

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy(henicosafluorodecyl)silane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -1.2105   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.7092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.7948   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.3572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.1371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.3598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    2.1519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    2.7144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.6236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    3.1546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    2.0052   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    3.5091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    4.0716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    3.3746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    4.8663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    5.4288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    4.7196   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    6.2235   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    6.7860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    6.0768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    7.5807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    8.1432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    7.4340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    8.9501   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    9.5003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    8.8034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   10.2951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   10.8575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   10.1606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   11.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   12.2147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807   11.5178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   13.0095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   13.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   14.9291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899   12.8750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   14.3667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy(henicosafluorodecyl)silane

>  <INPUT>
DTXSID40895619

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895619

>  <PREFERRED_NAME>
Triethoxy(henicosafluorodecyl)silane

>  <CASRN>
254095-33-5

>  <INCHIKEY>
AKDASAAPMBNOJM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(henicosafluorodecyl)silane

>  <SMILES>
CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C16H15F21O3Si/c1-4-38-41(39-5-2,40-6-3)16(36,37)14(31,32)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(33,34)35/h4-6H2,1-3H3

>  <MOLECULAR_FORMULA>
C16H15F21O3Si

>  <AVERAGE_MASS>
682.344

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
682.045512301

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy(heptadecafluorooctyl)silane
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.7172   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.3726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.2242   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.8038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.4468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -2.4485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.1764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.4204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.6307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    2.8194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -3.6727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    2.4114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.7840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.1871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    3.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    4.5878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.9909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    4.0189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    2.7947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    5.3916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    4.8227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.5985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    6.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    5.6142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    4.3899   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658    6.9868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    6.4179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181    7.2217   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    5.1937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    7.7906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy(heptadecafluorooctyl)silane

>  <INPUT>
DTXSID50470118

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50470118

>  <PREFERRED_NAME>
Triethoxy(heptadecafluorooctyl)silane

>  <CASRN>
96305-13-4

>  <INCHIKEY>
RNFSBWUZJHUNCA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(heptadecafluorooctyl)silane

>  <SMILES>
CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C14H15F17O3Si/c1-4-32-35(33-5-2,34-6-3)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h4-6H2,1-3H3

>  <MOLECULAR_FORMULA>
C14H15F17O3Si

>  <AVERAGE_MASS>
582.329

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
582.051899649

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy[2-(perfluorodecyl)ethyl]silane
Actelion Java MolfileCreator 1.0

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.2493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.3785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.6677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.7970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.4986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    2.7571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -3.7479   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    4.1356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.5385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.9262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    2.3047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.3231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    1.7232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    3.1017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    0.4739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    2.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    3.8987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    1.2708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    3.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    4.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635    2.0678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    4.1140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    5.4926   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    2.8648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943    4.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1974    6.2895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728    3.6617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    5.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    4.4587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467    7.0865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4929    6.5049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1714    5.2556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    7.8835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7422    7.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4207    6.0526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9452    8.6804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9915    8.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2408    8.8958   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6592    6.8496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1945    9.4774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy[2-(perfluorodecyl)ethyl]silane

>  <INPUT>
DTXSID60382354

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60382354

>  <PREFERRED_NAME>
Triethoxy[2-(perfluorodecyl)ethyl]silane

>  <CASRN>
146090-84-8

>  <INCHIKEY>
KWEUJTRPCBXYLS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silane

>  <SMILES>
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C18H19F21O3Si/c1-4-40-43(41-5-2,42-6-3)8-7-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h4-8H2,1-3H3

>  <MOLECULAR_FORMULA>
C18H19F21O3Si

>  <AVERAGE_MASS>
710.398

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
28

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
710.07681243

>  <MOL_FILE>
MOL_FILE

$$$$
Triethoxy[5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptyl]silane
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.3666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -1.2189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.7018   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    0.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.4405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.1450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -2.1300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.3762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    2.8071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -2.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.8318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    3.1765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    4.5431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    3.3243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    5.5650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    5.3434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    2.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    4.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    2.1054   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    6.5869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    5.1095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    6.7716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    6.8947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    4.1245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    6.1437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    4.9248   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    7.5103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    6.9440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    7.7443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    5.7251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    8.3106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Molecule Name>
Triethoxy[5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptyl]silane

>  <INPUT>
DTXSID80564135

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80564135

>  <PREFERRED_NAME>
Triethoxy[5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptyl]silane

>  <CASRN>
130676-81-2

>  <INCHIKEY>
JVAFDQZZUMUFSM-UHFFFAOYSA-N

>  <IUPAC_NAME>
Triethoxy[5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptyl]silane

>  <SMILES>
CCO[Si](CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC

>  <INCHI_STRING>
InChI=1S/C15H21F13O3Si/c1-4-29-32(30-5-2,31-6-3)9-7-8-10(13(20,21)22,14(23,24)25)11(16,17)12(18,19)15(26,27)28/h4-9H2,1-3H3

>  <MOLECULAR_FORMULA>
C15H21F13O3Si

>  <AVERAGE_MASS>
524.394

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
524.10523719

>  <MOL_FILE>
MOL_FILE

$$$$
Trifluoro(1,1,2,2,3,4,4-heptafluorobut-3-enyl)oxirane
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.5895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    2.1053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.6361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.3248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557   -0.9744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    1.7684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.9143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.3850   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    2.3579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    1.5038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    2.8391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    2.2857   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    0.8060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8287    0.8782   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257   -0.5654   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
Trifluoro(1,1,2,2,3,4,4-heptafluorobut-3-enyl)oxirane

>  <INPUT>
DTXSID80880221

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80880221

>  <PREFERRED_NAME>
Trifluoro(1,1,2,2,3,4,4-heptafluorobut-3-enyl)oxirane

>  <CASRN>
15453-10-8

>  <INCHIKEY>
NYAGRQZHLFYEOA-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(1,1,2,2,3,4,4-heptafluorobut-3-en-1-yl)oxirane

>  <SMILES>
FC(F)=C(F)C(F)(F)C(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C6F10O/c7-1(2(8)9)3(10,11)4(12,13)5(14)6(15,16)17-5

>  <MOLECULAR_FORMULA>
C6F10O

>  <AVERAGE_MASS>
278.049

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
277.97894625

>  <MOL_FILE>
MOL_FILE

$$$$
Trifluoro(1,1,2,2-tetrafluoro-2-iodoethoxy)ethylene
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.6900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    0.6537   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.8885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -2.5785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -2.0701   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.2832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475    0.2663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -1.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -1.1863   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   -3.3775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
Trifluoro(1,1,2,2-tetrafluoro-2-iodoethoxy)ethylene

>  <INPUT>
DTXSID20209134

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20209134

>  <PREFERRED_NAME>
Trifluoro(1,1,2,2-tetrafluoro-2-iodoethoxy)ethylene

>  <CASRN>
6037-91-8

>  <INCHIKEY>
OURRZLCUWZZPKV-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2-Trifluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethene

>  <SMILES>
FC(F)=C(F)OC(F)(F)C(F)(F)I

>  <INCHI_STRING>
InChI=1S/C4F7IO/c5-1(6)2(7)13-4(10,11)3(8,9)12

>  <MOLECULAR_FORMULA>
C4F7IO

>  <AVERAGE_MASS>
323.936

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
323.88821

>  <MOL_FILE>
MOL_FILE

$$$$
Trifluoro(tridecafluorohexyl)oxirane
Actelion Java MolfileCreator 1.0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    0.0752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -1.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.6795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.8899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    2.2811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.4261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    1.9302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -0.9275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.0376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    1.4664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -1.3912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556   -0.5013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.0027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415   -1.8550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092   -0.9651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.5389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951   -2.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.4288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9266    0.0752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487   -2.7825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165   -1.8926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1701   -2.3563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802   -0.3885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023   -3.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
Trifluoro(tridecafluorohexyl)oxirane

>  <INPUT>
DTXSID70477447

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70477447

>  <PREFERRED_NAME>
Trifluoro(tridecafluorohexyl)oxirane

>  <CASRN>
87375-53-9

>  <INCHIKEY>
LGAZGMJSVLHBEF-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(tridecafluorohexyl)oxirane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C8F16O/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19)8(23,24)25-6

>  <MOLECULAR_FORMULA>
C8F16O

>  <AVERAGE_MASS>
416.061

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.969365228

>  <MOL_FILE>
MOL_FILE

$$$$
Trifluoro(trifluoromethoxy)ethylene
Actelion Java MolfileCreator 1.0

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.3809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.7617   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.4555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    2.8364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.2239   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    0.2986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.1445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    1.8909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Molecule Name>
Trifluoro(trifluoromethoxy)ethylene

>  <INPUT>
DTXSID3051599

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3051599

>  <PREFERRED_NAME>
Trifluoro(trifluoromethoxy)ethylene

>  <CASRN>
1187-93-5

>  <INCHIKEY>
BLTXWCKMNMYXEA-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2-Trifluoro-2-(trifluoromethoxy)ethene

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

>  <INCHI_STRING>
InChI=1S/C3F6O/c4-1(5)2(6)10-3(7,8)9

>  <MOLECULAR_FORMULA>
C3F6O

>  <AVERAGE_MASS>
166.022

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
59

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
165.985333598

>  <MOL_FILE>
MOL_FILE

$$$$
Trifluoro(trifluoromethyl)oxirane
Actelion Java MolfileCreator 1.0

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    1.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    2.6827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.1268   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.5438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    0.7251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    2.2598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.6767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083    0.7976   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Molecule Name>
Trifluoro(trifluoromethyl)oxirane

>  <INPUT>
DTXSID6029177

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6029177

>  <PREFERRED_NAME>
Trifluoro(trifluoromethyl)oxirane

>  <CASRN>
428-59-1

>  <INCHIKEY>
PGFXOWRDDHCDTE-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3-Trifluoro-3-(trifluoromethyl)oxirane

>  <SMILES>
FC(F)(F)C1(F)OC1(F)F

>  <INCHI_STRING>
InChI=1/C3F6O/c4-1(2(5,6)7)3(8,9)10-1

>  <MOLECULAR_FORMULA>
C3F6O

>  <AVERAGE_MASS>
166.022

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
165.985333598

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethoxy((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.3785   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.2493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.6677   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    2.7570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.4985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    0.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.9154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    2.2939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.3339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.0908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.4631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    2.5093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493    3.8878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.2600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955    3.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    4.6847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    2.0570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448    4.1031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4125    2.8539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478    5.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    4.9001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    5.6970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6617    3.6508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    6.2786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethoxy((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID80235136

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80235136

>  <PREFERRED_NAME>
Trimethoxy((perfluorohexyl)ethyl)silane

>  <CASRN>
85857-16-5

>  <INCHIKEY>
BVQYIDJXNYHKRK-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

>  <SMILES>
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C11H13F13O3Si/c1-25-28(26-2,27-3)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3

>  <MOLECULAR_FORMULA>
C11H13F13O3Si

>  <AVERAGE_MASS>
468.286

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
70

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
468.042636933

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethyl(nonafluorobutyl)silane
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.5528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.4072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.0728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.6256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    3.1784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    4.6585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    4.7312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    6.2113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    7.7641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    6.2841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethyl(nonafluorobutyl)silane

>  <INPUT>
DTXSID90895200

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90895200

>  <PREFERRED_NAME>
Trimethyl(nonafluorobutyl)silane

>  <CASRN>
204316-01-8

>  <INCHIKEY>
YHSOLWOJHMOEFX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethyl(nonafluorobutyl)silane

>  <SMILES>
C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F9Si/c1-17(2,3)7(15,16)5(10,11)4(8,9)6(12,13)14/h1-3H3

>  <MOLECULAR_FORMULA>
C7H9F9Si

>  <AVERAGE_MASS>
292.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
292.032980292

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethyl(tridecafluorohexyl)silane
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.2387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    1.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -1.9008   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.7048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.3242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.0427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.5629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.6194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -3.2250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -2.6483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -1.2814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -3.8871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -3.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246   -1.9435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -4.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2013   -3.9725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5681   -4.6346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.6056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -5.2112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethyl(tridecafluorohexyl)silane

>  <INPUT>
DTXSID40447475

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40447475

>  <PREFERRED_NAME>
Trimethyl(tridecafluorohexyl)silane

>  <CASRN>
135841-49-5

>  <INCHIKEY>
AHGSEBBCGYXEBF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethyl(tridecafluorohexyl)silane

>  <SMILES>
C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H9F13Si/c1-23(2,3)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h1-3H3

>  <MOLECULAR_FORMULA>
C9H9F13Si

>  <AVERAGE_MASS>
392.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
392.026592944

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.3784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.2491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.6676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.7969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.1292   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.4523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.5937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    0.9261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.1199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.5076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    2.9721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    2.3906   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    3.1013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.4738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    1.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949    0.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    2.4229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -0.2046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

>  <INPUT>
DTXSID00382151

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00382151

>  <PREFERRED_NAME>
Trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

>  <CASRN>
136049-37-1

>  <INCHIKEY>
TXHZECVJWFWGDH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

>  <SMILES>
C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F9O4SSi/c1-22(2,3)20-21(17,18)7(15,16)6(13,14)19-5(11,12)4(8,9)10/h1-3H3

>  <MOLECULAR_FORMULA>
C7H9F9O4SSi

>  <AVERAGE_MASS>
388.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
21

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
387.984709946

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethylsilyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.0751   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    0.0751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.1640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -2.4032   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -1.0889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -2.5409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -1.0138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.5132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -2.2530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    2.1153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.5883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    0.5883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -2.9664   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   -1.4519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -3.4921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -4.2056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   -2.6786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096   -4.7313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -5.9704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -5.4447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487   -3.9177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethylsilyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <INPUT>
DTXSID60896749

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896749

>  <PREFERRED_NAME>
Trimethylsilyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <CASRN>
152718-74-6

>  <INCHIKEY>
DRONRBOXQGQTDW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethylsilyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

>  <SMILES>
C[Si](C)(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C9H9F11O3Si/c1-24(2,3)22-4(21)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h1-3H3

>  <MOLECULAR_FORMULA>
C9H9F11O3Si

>  <AVERAGE_MASS>
402.235

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
402.014530478

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethylsilyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5620   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.0732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    2.3552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    1.6596   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    3.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    3.9904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    3.9904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    5.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    5.5524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    5.5524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    7.0412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    8.6032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    7.1144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    7.1144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethylsilyl heptafluorobutanoate

>  <INPUT>
DTXSID70896674

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896674

>  <PREFERRED_NAME>
Trimethylsilyl heptafluorobutanoate

>  <CASRN>
24929-99-5

>  <INCHIKEY>
QJNOXYMMNNVXPF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethylsilyl heptafluorobutanoate

>  <SMILES>
C[Si](C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F7O2Si/c1-17(2,3)16-4(15)5(8,9)6(10,11)7(12,13)14/h1-3H3

>  <MOLECULAR_FORMULA>
C7H9F7O2Si

>  <AVERAGE_MASS>
286.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.026003206

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethylsilyl perfluorobutanesulfonate
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.2476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.3767   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.7959   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.1291   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.7098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.9144   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.3336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.5378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.0430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -2.5812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.0004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -0.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -3.2480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -2.6673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8833   -3.3448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.2906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -3.9149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethylsilyl perfluorobutanesulfonate

>  <INPUT>
DTXSID00380753

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00380753

>  <PREFERRED_NAME>
Trimethylsilyl perfluorobutanesulfonate

>  <CASRN>
68734-62-3

>  <INCHIKEY>
XMIPIKYUVSCYKT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Trimethylsilyl nonafluorobutane-1-sulfonate

>  <SMILES>
C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C7H9F9O3SSi/c1-21(2,3)19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h1-3H3

>  <MOLECULAR_FORMULA>
C7H9F9O3SSi

>  <AVERAGE_MASS>
372.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
34

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.989795326

>  <MOL_FILE>
MOL_FILE

$$$$
Trimethylsilyloxy-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -0.6664   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.3758   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.2468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.7954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.1290   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    2.7515   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -2.4936   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.9243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.1178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.5048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    3.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    4.1273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    2.0852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -3.7404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -3.1600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.6982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.9243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    2.3001   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -0.3224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.7197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    3.0955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    0.4729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    2.5151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    3.8909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    1.2683   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    3.3105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    4.6862   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    2.0637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7276    4.1058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939    2.8590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    5.4816   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9743    4.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211    5.6966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407    3.6544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    6.2770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Molecule Name>
Trimethylsilyloxy-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane

>  <INPUT>
DTXSID10241205

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10241205

>  <PREFERRED_NAME>
Trimethylsilyloxy-1,1,1,5,5,5-hexamethyl-3-((perfluorohexyl)ethyl)trisiloxane

>  <CASRN>
94237-07-7

>  <INCHIKEY>
ODHLIRVOARWQJW-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,5,5,5-Hexamethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-[(trimethylsilyl)oxy]trisiloxane

>  <SMILES>
C[Si](C)(C)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C

>  <INCHI_STRING>
InChI=1S/C17H31F13O3Si4/c1-34(2,3)31-37(32-35(4,5)6,33-36(7,8)9)11-10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H2,1-9H3

>  <MOLECULAR_FORMULA>
C17H31F13O3Si4

>  <AVERAGE_MASS>
642.751

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
642.114267117

>  <MOL_FILE>
MOL_FILE

$$$$
Tripentacontafluoro-26-iodohexacosane
Actelion Java MolfileCreator 1.0

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -1.2401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.4490   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -2.4802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.9029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.1431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.5345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -3.8059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.1974   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.2286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -1.8602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.4687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -3.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -2.5230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -5.1315   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -4.5542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -5.7944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703   -3.1858   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476   -5.2171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -6.4572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3387   -3.8486   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9160   -5.8799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2532   -7.1200   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7071   -4.5115   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2844   -6.5427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6216   -7.7828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0756   -5.1743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6528   -7.2055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4440   -5.8371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9900   -8.4456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0213   -7.8683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8124   -6.4999   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3584   -9.1085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3897   -8.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1808   -7.1628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7268   -9.7713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7581   -9.1940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5492   -7.8256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0953  -10.4341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1265   -9.8568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9176   -8.4884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4530  -11.0969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4949  -10.5196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2860   -9.1512   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8321  -11.7598   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8633  -11.1825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6544   -9.8141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2005  -12.4226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2317  -11.8453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5689  -13.0854   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0228  -10.4769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6001  -12.5081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9373  -13.7482   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3912  -11.1397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9685  -13.1709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7596  -11.8025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3057  -14.4110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3369  -13.8444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1280  -12.4760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6741  -15.0846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7053  -14.5073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4964  -13.1389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0425  -15.7474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0737  -15.1701   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4109  -16.4102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8649  -13.8017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4422  -15.8329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.7793  -17.0730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.2333  -14.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -30.8106  -16.4957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.1477  -17.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -31.6017  -15.1273   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.1790  -17.1586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5161  -18.3987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.9701  -15.7901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5474  -17.8214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.9158  -18.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3385  -16.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -32.8739  -19.0615   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
M  END
>  <Molecule Name>
Tripentacontafluoro-26-iodohexacosane

>  <INPUT>
DTXSID10880552

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10880552

>  <PREFERRED_NAME>
Tripentacontafluoro-26-iodohexacosane

>  <CASRN>
65975-15-7

>  <INCHIKEY>
JKPQYAMTJKRMMG-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26-Tripentacontafluoro-26-iodohexacosane

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

>  <INCHI_STRING>
InChI=1S/C26F53I/c27-1(28,3(31,32)5(35,36)7(39,40)9(43,44)11(47,48)13(51,52)15(55,56)17(59,60)19(63,64)21(67,68)23(71,72)25(75,76)77)2(29,30)4(33,34)6(37,38)8(41,42)10(45,46)12(49,50)14(53,54)16(57,58)18(61,62)20(65,66)22(69,70)24(73,74)26(78,79)80

>  <MOLECULAR_FORMULA>
C26F53I

>  <AVERAGE_MASS>
1446.106

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1445.81984

>  <MOL_FILE>
MOL_FILE

$$$$
Tris((perfluorohexyl)ethyl)stannane
Actelion Java MolfileCreator 1.0

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.4338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.8034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.7169   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.0989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.5721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    0.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.9023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.4979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -3.4979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -5.0059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    2.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    1.6933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.2743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.3214   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.6933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -4.9317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -4.9317   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -6.4396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    3.0653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    0.4697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    2.4967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    0.4697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    3.0653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    2.4967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -6.3655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -6.3655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -7.8734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    3.8687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    1.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2319    3.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.2731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    3.8687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    3.3002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -7.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -7.7993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -9.3072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    4.6721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0353    2.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6038    4.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    2.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    4.6721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656    4.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -9.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -9.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911  -10.7410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    5.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4072    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9758    4.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    2.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    5.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    4.9070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653  -12.1747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732  -10.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573  -10.6668   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7792    3.6833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2589    6.2790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3478    5.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858    6.2790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    3.6833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129    5.7104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
M  END
>  <Molecule Name>
Tris((perfluorohexyl)ethyl)stannane

>  <INPUT>
DTXSID90893529

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90893529

>  <PREFERRED_NAME>
Tris((perfluorohexyl)ethyl)stannane

>  <CASRN>
175354-32-2

>  <INCHIKEY>
XDEOXVCAUPQFMU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <SMILES>
[H][Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/3C8H4F13.Sn.H/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h3*1-2H2;;

>  <MOLECULAR_FORMULA>
C24H13F39Sn

>  <AVERAGE_MASS>
1161.016

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1161.941651

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(1H,1H,2H,2H-perfluorohexyl) phosphate
Actelion Java MolfileCreator 1.0

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5749   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.0738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4273   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    0.0738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    1.4396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -2.1409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.1443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.5134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -3.5559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.0705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.8792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -4.2696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029    2.1779   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    3.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    4.2450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -5.4877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -2.9038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -4.9832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -1.4888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -3.0022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -3.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    3.5313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    5.0448   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    5.6108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -6.1891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325   -3.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -5.6846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014   -2.7069   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -4.2204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -4.7248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    6.4105   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025    4.8971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365    6.9765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -6.9027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982   -4.3188   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -6.3982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -3.9251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -5.4385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -5.9430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5023    6.2629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    7.7763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363    8.3423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7640   -5.0325   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -7.6164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3300   -7.1119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -6.6443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -5.1432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1119   -7.1611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(1H,1H,2H,2H-perfluorohexyl) phosphate

>  <INPUT>
DTXSID00897013

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00897013

>  <PREFERRED_NAME>
Tris(1H,1H,2H,2H-perfluorohexyl) phosphate

>  <CASRN>
1887067-55-1

>  <INCHIKEY>
KYIISKPQNCJEAU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C18H12F27O4P/c19-7(20,10(25,26)13(31,32)16(37,38)39)1-4-47-50(46,48-5-2-8(21,22)11(27,28)14(33,34)17(40,41)42)49-6-3-9(23,24)12(29,30)15(35,36)18(43,44)45/h1-6H2

>  <MOLECULAR_FORMULA>
C18H12F27O4P

>  <AVERAGE_MASS>
836.221

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
836.004206265

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(1H,1H-heptafluorobutyl)phosphate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    1.3826   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.7993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.6697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.5059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.1188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.7589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    0.9181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -0.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -4.4285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -2.9596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -5.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.3348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    2.3007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    0.8425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -1.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -1.2097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -5.6815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -4.2125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -6.2648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    0.4645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.1000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    2.5167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    0.1728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.4627   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129   -1.8794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -7.5177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -6.9345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -5.4655   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177    3.3160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    3.8993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    1.2638   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954   -2.5491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -0.4969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432   -3.1324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(1H,1H-heptafluorobutyl)phosphate

>  <INPUT>
DTXSID40380757

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40380757

>  <PREFERRED_NAME>
Tris(1H,1H-heptafluorobutyl)phosphate

>  <CASRN>
563-09-7

>  <INCHIKEY>
SEKXXYCKRMKLQG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COP(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2

>  <MOLECULAR_FORMULA>
C12H6F21O4P

>  <AVERAGE_MASS>
644.116

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
643.966837094

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)silane
Actelion Java MolfileCreator 1.0

 85 84  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.2184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    1.3661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7015   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.7877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -3.6552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    4.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.6154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.8738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -4.8737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -4.3568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -2.8676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    5.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    4.8983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    3.3968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.3169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    0.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.8338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.2399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -0.3446   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    1.6738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -6.0921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -5.7844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -3.5691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    6.8305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    6.4736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    4.1968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.5292   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    0.8246   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -3.0522   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    3.0399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    0.4554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    2.4737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -7.3105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -6.4859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -2.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    8.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    7.2613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    5.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.2307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    2.1907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -2.9783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    3.8398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    1.2553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    3.2614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -7.2366   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -8.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -5.6859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -7.9135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.2061   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -3.4829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    8.2704   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    9.5627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    6.5597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    8.8366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    6.5720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    6.5720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704   -2.6584   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5627   -0.4308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    3.5568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8366    2.2645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -1.6122   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -4.1968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    4.6275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    2.0430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289    4.0614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -9.7473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -8.6150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -4.9106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   10.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    9.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121    5.8705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9288   -1.1323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6365    3.6306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582   -5.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    2.8430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    5.4275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    4.8613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    5.6613   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488    3.6429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473    6.2274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 37 47  1  0  0  0  0
 37 48  1  0  0  0  0
 37 49  1  0  0  0  0
 38 50  2  0  0  0  0
 38 51  1  0  0  0  0
 39 52  2  0  0  0  0
 39 53  1  0  0  0  0
 40 54  2  0  0  0  0
 40 55  1  0  0  0  0
 41 56  2  0  0  0  0
 41 57  1  0  0  0  0
 42 58  2  0  0  0  0
 42 59  1  0  0  0  0
 43 60  2  0  0  0  0
 43 61  1  0  0  0  0
 44 62  2  0  0  0  0
 44 63  1  0  0  0  0
 45 64  2  0  0  0  0
 45 65  1  0  0  0  0
 46 66  2  0  0  0  0
 46 67  1  0  0  0  0
 49 68  1  0  0  0  0
 49 69  1  0  0  0  0
 49 70  1  0  0  0  0
 51 71  2  0  0  0  0
 53 72  2  0  0  0  0
 55 73  2  0  0  0  0
 57 74  2  0  0  0  0
 59 75  2  0  0  0  0
 61 76  2  0  0  0  0
 63 77  2  0  0  0  0
 65 78  2  0  0  0  0
 67 79  2  0  0  0  0
 70 80  1  0  0  0  0
 70 81  1  0  0  0  0
 70 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)silane

>  <INPUT>
DTXSID60241210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60241210

>  <PREFERRED_NAME>
Tris(2,2,2-tris((acryloyloxy)methyl)ethoxy)((perfluorohexyl)ethyl)silane

>  <CASRN>
94237-13-5

>  <INCHIKEY>
BNJYLQUDLJSQIH-UHFFFAOYSA-N

>  <IUPAC_NAME>
11-Oxo-5-(3-[(prop-2-enoyl)oxy]-2,2-bis{[(prop-2-enoyl)oxy]methyl}propoxy)-2,2,8,8-tetrakis{[(prop-2-enoyl)oxy]methyl}-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-4,6,10-trioxa-5-silatridec-12-en
-1-yl prop-2-enoate (non-preferred name)

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C50H55F13O21Si/c1-10-33(64)73-21-42(22-74-34(65)11-2,23-75-35(66)12-3)30-82-85(20-19-45(51,52)46(53,54)47(55,56)48(57,58)49(59,60)50(61,62)63,83-31-43(24-76-36(67)13-4,25-77-37(68)14-5)26-78-38(69)15-6)84-32-44(27-79-39(70)16-7,28-80-40(71)17-8)29-81-41(72)18-9/h10-18H,1-9,19-32H2

>  <MOLECULAR_FORMULA>
C50H55F13O21Si

>  <AVERAGE_MASS>
1267.033

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1266.279751445

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
Actelion Java MolfileCreator 1.0

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.8010   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -1.2200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.7024   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.1461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -2.1320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -2.3661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    4.1037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.8344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -1.5651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -3.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -3.5861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    4.9047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    3.4013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    5.4716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.4665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -4.0544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -3.5368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -2.7851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -4.2886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -4.8061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    6.2726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    4.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    6.8395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -4.7569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -2.1689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -4.2393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -4.0051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -5.5086   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -6.0262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    7.6405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    6.1371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    8.2074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -5.4593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -2.8714   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -4.9417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -5.9522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -7.2462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    8.2814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    9.5753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2814   -4.1407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -6.3712   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

>  <INPUT>
DTXSID30880130

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30880130

>  <PREFERRED_NAME>
Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

>  <CASRN>
355-86-2

>  <INCHIKEY>
BSOLVVCARHZLMT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

>  <SMILES>
FC(F)C(F)(F)C(F)(F)C(F)(F)COP(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F

>  <INCHI_STRING>
InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2

>  <MOLECULAR_FORMULA>
C15H9F24O4P

>  <AVERAGE_MASS>
740.168

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
36

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
739.98552168

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(2-(perfluorododecyl)ethyl)phosphate
Actelion Java MolfileCreator 1.0

122121  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.7971   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.2141   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.3613   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.7113   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.1405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.7225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.3546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    4.0838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -2.2810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    5.4450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    0.1594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.7113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -3.7036   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -2.2075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    4.7460   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    6.2422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    6.8063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    1.5207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -1.0547   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.9566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.6377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -3.6300   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -2.1339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    6.1073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    7.6034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    8.1676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6034   -0.2575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    2.3178   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    1.7537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.5641   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -3.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355   -2.0603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    7.4685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    8.9647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    9.5288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647    0.5396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563    3.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288    2.5508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -0.4905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -3.4829   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9581   -1.9867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    8.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   10.3260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   10.8901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3260    1.3367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8298    3.9121   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8901    3.3480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845   -0.4170   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845   -3.4093   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -1.9131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   11.6750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   10.1911   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   12.2513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6750    2.1339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1788    4.7092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2513    4.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071   -0.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071   -3.3357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8032   -1.8395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   11.5523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   13.0485   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   13.6126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5401    5.5064   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0485    2.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6126    4.9300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296   -0.2698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296   -3.2621   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258   -1.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   12.9136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   14.4097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   14.9739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9013    6.2912   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4097    3.7159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9739    5.7271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522   -0.1962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522   -3.1885   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6484   -1.6924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   14.2748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   15.7710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   16.3351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2626    7.0884   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7710    4.5130   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3351    6.5120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5748   -0.1226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5748   -3.1150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0709   -1.6188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   15.6361   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   17.1323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   17.6964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1323    5.2979   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6361    7.8732   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6964    7.3091   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9974   -0.0491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9974   -3.0414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4935   -1.5452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   16.9851   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   18.4935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   19.0577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851    8.6704   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4935    6.0950   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0577    8.0940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4199    0.0245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4199   -2.9678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9161   -1.4716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   18.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064   19.8548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   20.4189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3464    9.4552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8548    6.8799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4189    8.8911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -1.3981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8425    0.0981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8425   -2.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   21.7802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   19.7076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054   21.2160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7802    9.6883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7076   10.2524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2160    7.6770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 62 71  1  0  0  0  0
 65 72  1  0  0  0  0
 65 73  1  0  0  0  0
 65 74  1  0  0  0  0
 68 75  1  0  0  0  0
 68 76  1  0  0  0  0
 68 77  1  0  0  0  0
 71 78  1  0  0  0  0
 71 79  1  0  0  0  0
 71 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 77 84  1  0  0  0  0
 77 85  1  0  0  0  0
 77 86  1  0  0  0  0
 80 87  1  0  0  0  0
 80 88  1  0  0  0  0
 80 89  1  0  0  0  0
 83 90  1  0  0  0  0
 83 91  1  0  0  0  0
 83 92  1  0  0  0  0
 86 93  1  0  0  0  0
 86 94  1  0  0  0  0
 86 95  1  0  0  0  0
 89 96  1  0  0  0  0
 89 97  1  0  0  0  0
 89 98  1  0  0  0  0
 92 99  1  0  0  0  0
 92100  1  0  0  0  0
 92101  1  0  0  0  0
 95102  1  0  0  0  0
 95103  1  0  0  0  0
 95104  1  0  0  0  0
 98105  1  0  0  0  0
 98106  1  0  0  0  0
 98107  1  0  0  0  0
101108  1  0  0  0  0
101109  1  0  0  0  0
101110  1  0  0  0  0
104111  1  0  0  0  0
104112  1  0  0  0  0
104113  1  0  0  0  0
107114  1  0  0  0  0
107115  1  0  0  0  0
107116  1  0  0  0  0
110117  1  0  0  0  0
110118  1  0  0  0  0
110119  1  0  0  0  0
113120  1  0  0  0  0
113121  1  0  0  0  0
113122  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(2-(perfluorododecyl)ethyl)phosphate

>  <INPUT>
DTXSID50893500

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50893500

>  <PREFERRED_NAME>
Tris(2-(perfluorododecyl)ethyl)phosphate

>  <CASRN>
393098-42-5

>  <INCHIKEY>
JKDZBIHMORMGRL-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl) phosphate

>  <SMILES>
[H]C([H])(OP(=O)(OC([H])([H])C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC([H])([H])C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C42H12F75O4P/c43-7(44,10(49,50)13(55,56)16(61,62)19(67,68)22(73,74)25(79,80)28(85,86)31(91,92)34(97,98)37(103,104)40(109,110)111)1-4-119-122(118,120-5-2-8(45,46)11(51,52)14(57,58)17(63,64)20(69,70)23(75,76)26(81,82)29(87,88)32(93,94)35(99,100)38(105,106)41(112,113)114)121-6-3-9(47,48)12(53,54)15(59,60)18(65,66)21(71,72)24(77,78)27(83,84)30(89,90)33(95,96)36(101,102)39(107,108)42(115,116)117/h1-6H2

>  <MOLECULAR_FORMULA>
C42H12F75O4P

>  <AVERAGE_MASS>
2036.408

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
2035.927558089

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(2-(perfluorotetradecanyl)ethyl)phosphate
Actelion Java MolfileCreator 1.0

140139  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4407   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.5897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.3970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -3.5894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    3.9868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -4.2973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -2.3101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.7941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -2.9187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -5.5269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -5.0052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -3.0180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -1.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -3.5397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    3.5645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    6.1727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    5.6014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   -3.6266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -6.2348   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -5.7132   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -2.7324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -4.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -4.7692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    4.3718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.9800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    6.4087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -6.9427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -4.3345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -6.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -5.4772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -3.9620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -5.9988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    5.1791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    7.7873   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    7.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -7.6631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494   -5.0549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -7.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -6.7068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507   -5.1915   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -7.2284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    5.9864   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    8.5946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284    8.0108   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7128   -8.3710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2280   -5.7628   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7993   -7.8494   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -7.9363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -6.4211   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   -8.4580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    6.7813   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    9.3895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580    8.8181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0790   -9.0790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6066   -6.4708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1779   -8.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -9.1659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.6507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573   -9.6875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659    7.5886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507   10.1967   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875    9.6254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576   -9.7869   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9852   -7.1787   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5565   -9.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787  -10.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -8.8802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777  -10.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    8.3959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   11.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171   10.4327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8362  -10.4948   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3638   -7.8866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9351   -9.9732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072  -10.1098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991  -11.6250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856  -12.1467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    9.2032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   11.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1467   11.2400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7424   -8.5946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2148  -11.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3137  -10.6935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6070  -12.8546   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152  -11.3394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060  -13.3762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670   10.0104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394   12.6186   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3762   12.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1210   -9.3149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6058  -11.9231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6924  -11.4015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274  -14.0966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355  -12.5689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139  -14.6058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689   13.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0966   10.8177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   12.8546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4997  -10.0229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9720  -12.6310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0710  -12.1218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353  -15.3262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435  -13.7985   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343  -15.8354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3262   11.6250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7985   14.2332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8354   13.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3506  -13.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8783  -10.7432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4496  -12.8422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3638  -15.0281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556  -16.5557   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422  -17.0650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0281   15.0405   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5557   12.4323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0650   14.4692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7416  -14.0718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2569  -11.4636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8282  -13.5501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0718  -16.2577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636  -17.7853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5625  -18.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577   15.8478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   13.2396   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2945   15.2765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1203  -14.7797   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6355  -12.1715   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2068  -14.2705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1839  -19.0149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7921  -17.4872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2705  -19.5241   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872   16.6551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0149   14.0469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5241   16.0838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 62 71  1  0  0  0  0
 65 72  1  0  0  0  0
 65 73  1  0  0  0  0
 65 74  1  0  0  0  0
 68 75  1  0  0  0  0
 68 76  1  0  0  0  0
 68 77  1  0  0  0  0
 71 78  1  0  0  0  0
 71 79  1  0  0  0  0
 71 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 77 84  1  0  0  0  0
 77 85  1  0  0  0  0
 77 86  1  0  0  0  0
 80 87  1  0  0  0  0
 80 88  1  0  0  0  0
 80 89  1  0  0  0  0
 83 90  1  0  0  0  0
 83 91  1  0  0  0  0
 83 92  1  0  0  0  0
 86 93  1  0  0  0  0
 86 94  1  0  0  0  0
 86 95  1  0  0  0  0
 89 96  1  0  0  0  0
 89 97  1  0  0  0  0
 89 98  1  0  0  0  0
 92 99  1  0  0  0  0
 92100  1  0  0  0  0
 92101  1  0  0  0  0
 95102  1  0  0  0  0
 95103  1  0  0  0  0
 95104  1  0  0  0  0
 98105  1  0  0  0  0
 98106  1  0  0  0  0
 98107  1  0  0  0  0
101108  1  0  0  0  0
101109  1  0  0  0  0
101110  1  0  0  0  0
104111  1  0  0  0  0
104112  1  0  0  0  0
104113  1  0  0  0  0
107114  1  0  0  0  0
107115  1  0  0  0  0
107116  1  0  0  0  0
110117  1  0  0  0  0
110118  1  0  0  0  0
110119  1  0  0  0  0
113120  1  0  0  0  0
113121  1  0  0  0  0
113122  1  0  0  0  0
116123  1  0  0  0  0
116124  1  0  0  0  0
116125  1  0  0  0  0
119126  1  0  0  0  0
119127  1  0  0  0  0
119128  1  0  0  0  0
122129  1  0  0  0  0
122130  1  0  0  0  0
122131  1  0  0  0  0
125132  1  0  0  0  0
125133  1  0  0  0  0
125134  1  0  0  0  0
128135  1  0  0  0  0
128136  1  0  0  0  0
128137  1  0  0  0  0
131138  1  0  0  0  0
131139  1  0  0  0  0
131140  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(2-(perfluorotetradecanyl)ethyl)phosphate

>  <INPUT>
DTXSID70893502

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70893502

>  <PREFERRED_NAME>
Tris(2-(perfluorotetradecanyl)ethyl)phosphate

>  <CASRN>
393098-44-7

>  <INCHIKEY>
KFHDQTKUUBFHAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C48H12F87O4P/c49-7(50,10(55,56)13(61,62)16(67,68)19(73,74)22(79,80)25(85,86)28(91,92)31(97,98)34(103,104)37(109,110)40(115,116)43(121,122)46(127,128)129)1-4-137-140(136,138-5-2-8(51,52)11(57,58)14(63,64)17(69,70)20(75,76)23(81,82)26(87,88)29(93,94)32(99,100)35(105,106)38(111,112)41(117,118)44(123,124)47(130,131)132)139-6-3-9(53,54)12(59,60)15(65,66)18(71,72)21(77,78)24(83,84)27(89,90)30(95,96)33(101,102)36(107,108)39(113,114)42(119,120)45(125,126)48(133,134)135/h1-6H2

>  <MOLECULAR_FORMULA>
C48H12F87O4P

>  <AVERAGE_MASS>
2336.455

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
2335.908396045

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanamido)propane-1,1,3-tricarboxylate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.6648   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.9693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -1.4425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -0.0502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.6842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -2.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -0.7651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.3992   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -2.8849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615   -2.0696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -4.3400   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027   -5.0549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -6.5099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -4.2396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -7.2249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -7.2249   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -4.9546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -8.6799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -4.1393   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -6.4096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378   -9.3949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -2.5337   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -4.8542   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -7.7266   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -7.1245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4130  -10.8499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -8.5796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -4.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -8.5796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -4.7539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -9.2945   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -3.9386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -6.2089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -8.4792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387  -10.7495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanamido)propane-1,1,3-tricarboxylate

>  <INPUT>
DTXSID50896238

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50896238

>  <PREFERRED_NAME>
Tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanamido)propane-1,1,3-tricarboxylate

>  <CASRN>
95654-14-1

>  <INCHIKEY>
FWAHHXBYEZUSRR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanamido)propane-1,1,3-tricarboxylate

>  <SMILES>
CC(C)COC(=O)C(CC(C(=O)OCC(C)C)C(=O)OCC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C22H32F7NO7/c1-11(2)8-35-16(31)14(17(32)36-9-12(3)4)7-15(18(33)37-10-13(5)6)30-19(34)20(23,24)21(25,26)22(27,28)29/h11-15H,7-10H2,1-6H3,(H,30,34)

>  <MOLECULAR_FORMULA>
C22H32F7NO7

>  <AVERAGE_MASS>
555.487

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
555.206699515

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(phenyl)stannane
Actelion Java MolfileCreator 1.0

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.0735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -2.1202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -2.1202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    1.4339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.1398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    2.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -3.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -3.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    1.5074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.0662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    3.9340   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -4.2404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.5810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    3.0761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    0.5025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.4879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.9927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    4.0075   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    5.5027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    4.0075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.1593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.3358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    0.5760   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -2.4143   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -0.9192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    5.5762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    2.5859   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    4.0811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -1.2623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -2.7575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.6495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -2.3408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401   -0.8456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    5.6498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    2.6594   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    4.1546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -4.1791   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -2.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -2.6839   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2088   -0.7721   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7136    0.7231   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7136   -2.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871    5.7233   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871    2.7330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    4.2281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(phenyl)stannane

>  <INPUT>
DTXSID00895675

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895675

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(phenyl)stannane

>  <CASRN>
240497-36-3

>  <INCHIKEY>
WFZSJBMGELYANT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(phenyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/3C6H4F9.C6H5.Sn/c3*1-2-3(7,8)4(9,10)5(11,12)6(13,14)15;1-2-4-6-5-3-1;/h3*1-2H2;1-5H;

>  <MOLECULAR_FORMULA>
C24H17F27Sn

>  <AVERAGE_MASS>
937.067

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
4

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
937.992113

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(prop-2-en-1-yl)stannane
Actelion Java MolfileCreator 1.0

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.6618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.3664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.7899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.1281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    2.7327   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.1281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -3.7148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.5337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    4.0991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.9180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    0.8326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.7720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -1.1956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844    3.4266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    5.4655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.2844   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -0.3202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.7080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2554    0.1708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -2.4339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -1.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.2554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    4.8037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    6.8319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    3.0743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    0.4697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    2.4979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218   -0.4910   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -3.0957   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1982   -2.5192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    7.6218   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    6.1700   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    8.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8643   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.2596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    3.2878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5646   -3.1918   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9882   -1.1529   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -3.7575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    9.5646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    8.9882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    7.5257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    4.0778   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    2.0496   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    4.6542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(prop-2-en-1-yl)stannane

>  <INPUT>
DTXSID60583708

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60583708

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(prop-2-en-1-yl)stannane

>  <CASRN>
215186-99-5

>  <INCHIKEY>
TXGLPKAFRITSKI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)(prop-2-en-1-yl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C

>  <INCHI_STRING>
InChI=1S/3C6H4F9.C3H5.Sn/c3*1-2-3(7,8)4(9,10)5(11,12)6(13,14)15;1-3-2;/h3*1-2H2;3H,1-2H2;

>  <MOLECULAR_FORMULA>
C21H17F27Sn

>  <AVERAGE_MASS>
901.034

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
901.992113

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane
Actelion Java MolfileCreator 1.0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.6596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    1.3618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.7873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.1277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    2.7236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.1170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -0.5319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    4.0853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.9043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.8298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.7661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -1.2022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    4.8726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    3.4257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    5.4471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    2.2661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -0.3298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.6916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -2.4363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344    0.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089   -1.8618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    6.2344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    4.7875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    6.8089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.4575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    2.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493   -3.0959   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962   -0.5000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707   -2.5214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    7.5962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    6.1493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    8.1707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    3.8406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    1.2447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    3.2661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5324   -3.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004   -3.7555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579   -1.1596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    9.5324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    8.9579   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    7.5004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    4.0534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.0320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    4.6279   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <INPUT>
DTXSID20583360

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20583360

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <CASRN>
240497-26-1

>  <INCHIKEY>
IXGCTPQSODDMDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SnH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/3C6H4F9.Sn.H/c3*1-2-3(7,8)4(9,10)5(11,12)6(13,14)15;;/h3*1-2H2;;

>  <MOLECULAR_FORMULA>
C18H13F27Sn

>  <AVERAGE_MASS>
860.969

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
861.960813

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
Actelion Java MolfileCreator 1.0

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.3828   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.7994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -1.2531   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.6698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.5063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    0.9291   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -3.7594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -0.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    0.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -5.0126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305    1.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -0.9939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139   -0.4105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -5.6823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -4.2131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -6.2657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.6420   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -0.9939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    1.0587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133    0.9723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -1.6636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966   -1.0803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -6.9463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.4663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -7.5188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    1.8581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.3025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269   -2.3334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794   -1.7501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -8.1886   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -6.7194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -8.7720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194    3.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    0.6050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    2.6575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4788   -0.3673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096   -3.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0622   -2.4307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -9.4526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -7.9726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307  -10.0251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726    4.0403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    1.4044   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251    3.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8616   -1.0479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924   -3.6838   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4450   -3.1004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479  -10.7057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -9.2257   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004  -11.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057    2.2038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2257    4.8397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2782    4.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8277   -3.7702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2444   -1.7177   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7752   -4.3536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702  -12.5314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177  -11.9480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536  -10.4788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    5.0558   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9480    3.0032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    5.6391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

>  <INPUT>
DTXSID20858545

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20858545

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

>  <CASRN>
165325-62-2

>  <INCHIKEY>
LCACBPBFZQHXSG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C24H12F39O4P/c25-7(26,10(31,32)13(37,38)16(43,44)19(49,50)22(55,56)57)1-4-65-68(64,66-5-2-8(27,28)11(33,34)14(39,40)17(45,46)20(51,52)23(58,59)60)67-6-3-9(29,30)12(35,36)15(41,42)18(47,48)21(53,54)24(61,62)63/h1-6H2

>  <MOLECULAR_FORMULA>
C24H12F39O4P

>  <AVERAGE_MASS>
1136.267

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1135.985044221

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin azide
Actelion Java MolfileCreator 1.0

 67 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.2364   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.6608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    1.3643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    0.7887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -2.4727   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.7285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -3.7091   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    4.0928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.8314   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.7693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -1.2044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    4.8815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    3.4213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    5.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    2.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.3198   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    1.7053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    0.1599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856   -2.4408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213   -1.8652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    6.2458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    4.7856   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    6.8213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    3.0696   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    0.4690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    2.4941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101   -0.5009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -3.1016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1856   -2.5260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    7.6101   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    6.1605   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    8.1856   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    3.8583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    1.2577   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    3.2828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141   -3.7624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743   -1.1618   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5499   -3.1975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    8.9743   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    7.5141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    9.5499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    4.6470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    2.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546    4.0715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -4.4339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3386   -1.8332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9141   -3.8690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   10.3386   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    8.8784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   10.9141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    5.4358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    4.8602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2784   -4.5298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2533   -5.1053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7029   -2.5047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   12.2784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   11.7029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245   10.2533   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273    5.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624    3.6238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022    6.2245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
M  CHG  2   6   1  10  -1
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin azide

>  <INPUT>
DTXSID20446284

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20446284

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin azide

>  <CASRN>
201740-73-0

>  <INCHIKEY>
XBCIYHZQPNYTIF-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannyl]triaza-1,2-dien-2-ium-1-ide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=[N+]=[N-]

>  <INCHI_STRING>
InChI=1S/3C8H4F13.N3.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-3-2;/h3*1-2H2;;/q;;;-1;+1

>  <MOLECULAR_FORMULA>
C24H12F39N3Sn

>  <AVERAGE_MASS>
1202.029

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1202.943048

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin bromide
Actelion Java MolfileCreator 1.0

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.2360   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.6606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.3639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.7885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.7277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -0.5328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    4.0916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.9164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    0.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.7688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -1.1934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    4.8801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    3.4203   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    5.4555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    2.2802   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -0.3197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    1.7048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440    0.1705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -2.4294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194   -1.8540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    6.2440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    4.7949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    6.8194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    3.0687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    0.4688   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    2.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1587   -3.0900   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079   -0.4901   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832   -2.5146   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    7.6079   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    6.1587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    8.1832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    3.8572   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    1.2573   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    3.2818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -3.7507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717   -1.1508   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471   -3.1753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    8.9717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    7.5226   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    9.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    4.6457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    2.0458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521    4.0703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8758   -4.4113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356   -1.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9110   -3.8359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   10.3356   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    8.8758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   10.9110   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234    2.8343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636    5.4342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881    4.8588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2749   -4.5072   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2397   -5.0719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6995   -2.4720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   12.2749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   11.6995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   10.2397   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.6473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487    3.6228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    6.2227   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin bromide

>  <INPUT>
DTXSID90369794

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90369794

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin bromide

>  <CASRN>
175354-31-1

>  <INCHIKEY>
JUIMYMQITJQCCQ-UHFFFAOYSA-M

>  <IUPAC_NAME>
Bromotris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](Br)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/3C8H4F13.BrH.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h3*1-2H2;1H;/q;;;;+1/p-1

>  <MOLECULAR_FORMULA>
C24H12BrF39Sn

>  <AVERAGE_MASS>
1239.912

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1239.852164

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate
Actelion Java MolfileCreator 1.0

104103  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.3824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.2528   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    0.7992   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.6696   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.5055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    0.1296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -3.7583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.9288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -0.5400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -5.0111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    0.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    0.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -5.6806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -4.2119   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -6.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3286    1.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -0.9936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -0.4104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    1.6416   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806   -0.9936   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    1.0584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -6.9334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -5.4646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -7.5166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110    0.9720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -1.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2942   -1.0800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.4407   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166    1.8575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -8.1970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -6.7174   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -8.7693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.3024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246   -2.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -1.7495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    3.2399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    0.6048   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    2.6567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -9.4389   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -7.9702   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299  -10.0221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4757   -0.3672   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961   -3.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0589   -2.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    4.0391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389    1.4040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0221    3.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476  -10.7025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -9.2229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995  -11.2749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8581   -1.0476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3893   -3.6827   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4412   -3.0995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    4.8383   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025    2.2031   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    4.2551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172  -11.9445   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523  -10.4757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691  -12.5276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2404   -1.7172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7717   -4.3523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8236   -3.7691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    5.6374   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    3.0023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5276    5.0543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867  -13.1972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219  -11.7285   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495  -13.7804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6228   -2.3867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1432   -5.0219   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2060   -4.4495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972    3.8015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285    6.4366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    5.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671  -14.4608   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022  -12.9812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191  -15.0332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0051   -3.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5256   -5.7022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5883   -5.1191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4608    4.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812    7.2358   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    6.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367  -15.7027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718  -14.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994  -16.2859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3875   -3.7367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9187   -6.3718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9707   -5.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7027    5.3998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340    8.0350   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2859    7.4518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690  -17.5387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171  -16.9663   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522  -15.4868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3530   -6.4690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7699   -4.4171   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3011   -7.0522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5387    8.2510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9663    6.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4868    8.8341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 62 71  1  0  0  0  0
 65 72  1  0  0  0  0
 65 73  1  0  0  0  0
 65 74  1  0  0  0  0
 68 75  1  0  0  0  0
 68 76  1  0  0  0  0
 68 77  1  0  0  0  0
 71 78  1  0  0  0  0
 71 79  1  0  0  0  0
 71 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 77 84  1  0  0  0  0
 77 85  1  0  0  0  0
 77 86  1  0  0  0  0
 80 87  1  0  0  0  0
 80 88  1  0  0  0  0
 80 89  1  0  0  0  0
 83 90  1  0  0  0  0
 83 91  1  0  0  0  0
 83 92  1  0  0  0  0
 86 93  1  0  0  0  0
 86 94  1  0  0  0  0
 86 95  1  0  0  0  0
 89 96  1  0  0  0  0
 89 97  1  0  0  0  0
 89 98  1  0  0  0  0
 92 99  1  0  0  0  0
 92100  1  0  0  0  0
 92101  1  0  0  0  0
 95102  1  0  0  0  0
 95103  1  0  0  0  0
 95104  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate

>  <INPUT>
DTXSID60858544

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60858544

>  <PREFERRED_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate

>  <CASRN>
106554-16-9

>  <INCHIKEY>
YBJWUCHKFPHEOV-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H12F63O4P/c37-7(38,10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)31(85,86)34(91,92)93)1-4-101-104(100,102-5-2-8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(81,82)32(87,88)35(94,95)96)103-6-3-9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(83,84)33(89,90)36(97,98)99/h1-6H2

>  <MOLECULAR_FORMULA>
C36H12F63O4P

>  <AVERAGE_MASS>
1736.361

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1735.946720133

>  <MOL_FILE>
MOL_FILE

$$$$
Tris(nonafluorobutyl)(oxo)-lambda~5~-phosphane
Actelion Java MolfileCreator 1.0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.0711   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.7911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.2293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.0224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    2.3491   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.4382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.5823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -0.4382   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.1056   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -2.4586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.2395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    0.5599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    2.0448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.3530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.9576   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    2.3734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -3.1645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.6553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -3.6879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    3.2619   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.1684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    3.0672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.1441   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    3.7488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    3.1767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -4.3939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -2.8968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -4.9172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.2843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.9961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    4.0896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    3.9679   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    1.9474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    4.5521   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -6.1465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -5.6232   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -4.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    5.1120   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    5.3067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    3.0185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
M  END
>  <Molecule Name>
Tris(nonafluorobutyl)(oxo)-lambda~5~-phosphane

>  <INPUT>
DTXSID10542188

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10542188

>  <PREFERRED_NAME>
Tris(nonafluorobutyl)(oxo)-lambda~5~-phosphane

>  <CASRN>
58431-34-8

>  <INCHIKEY>
SCKQHGHUQPSXRW-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(nonafluorobutyl)(oxo)-lambda~5~-phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)P(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F27OP/c13-1(14,7(25,26)27)4(19,20)10(34,35)41(40,11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33

>  <MOLECULAR_FORMULA>
C12F27OP

>  <AVERAGE_MASS>
704.062

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
703.925562019

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[2-(perfluorooctyl)ethyl] phosphate
Actelion Java MolfileCreator 1.0

 86 85  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.3830   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.6699   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2533   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.7995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -2.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -0.5402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -3.7600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    0.9292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    0.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -5.0133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319    0.2593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    1.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -0.9940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    1.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -5.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -4.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -6.2666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315    1.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.9940   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149   -0.4106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    2.4418   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.1945   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    1.8584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -6.9365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -5.4671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -7.5200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7144    0.9724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -1.6639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2979   -1.0805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    3.2414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    0.6051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    2.6579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -8.1898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -6.7204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -8.7733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0974    0.3025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280   -2.3338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6809   -1.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.0409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4432    1.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0266    3.4575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -9.4432   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -7.9737   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202  -10.0266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4804   -0.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110   -3.0037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0638   -2.4202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    4.8404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6965    2.2041   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    4.2570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372  -10.6965   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -9.2271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901  -11.2799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8634   -1.0372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3940   -3.6735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4468   -3.0901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498    3.0037   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4804    5.6400   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5333    5.0565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071  -11.9498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434  -10.4804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600  -12.5333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2464   -1.7071   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7769   -4.3434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8298   -3.7600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2139    3.8032   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337    6.4395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866    5.8561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770  -13.2139   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133  -11.7337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299  -13.7866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6293   -2.3770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1599   -5.0133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2128   -4.4299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399    6.6556   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.6027   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9871    7.2390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997  -15.0399   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469  -14.4673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832  -12.9871   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5958   -5.0997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0123   -3.0469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5321   -5.6832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 53 60  1  0  0  0  0
 53 61  1  0  0  0  0
 53 62  1  0  0  0  0
 56 63  1  0  0  0  0
 56 64  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 59 67  1  0  0  0  0
 59 68  1  0  0  0  0
 62 69  1  0  0  0  0
 62 70  1  0  0  0  0
 62 71  1  0  0  0  0
 65 72  1  0  0  0  0
 65 73  1  0  0  0  0
 65 74  1  0  0  0  0
 68 75  1  0  0  0  0
 68 76  1  0  0  0  0
 68 77  1  0  0  0  0
 71 78  1  0  0  0  0
 71 79  1  0  0  0  0
 71 80  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  1  0  0  0  0
 74 83  1  0  0  0  0
 77 84  1  0  0  0  0
 77 85  1  0  0  0  0
 77 86  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[2-(perfluorooctyl)ethyl] phosphate

>  <INPUT>
DTXSID30599058

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30599058

>  <PREFERRED_NAME>
Tris[2-(perfluorooctyl)ethyl] phosphate

>  <CASRN>
149790-22-7

>  <INCHIKEY>
LWAHZPPAFSQPGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) phosphate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C30H12F51O4P/c31-7(32,10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)25(67,68)28(73,74)75)1-4-83-86(82,84-5-2-8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(63,64)26(69,70)29(76,77)78)85-6-3-9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(65,66)27(71,72)30(79,80)81/h1-6H2

>  <MOLECULAR_FORMULA>
C30H12F51O4P

>  <AVERAGE_MASS>
1436.314

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1435.965882177

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane
Actelion Java MolfileCreator 1.0

100102  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    2.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.0864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.3706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -2.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -2.1360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    0.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.1732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.8766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    3.1732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -3.5683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    2.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    0.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    2.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -4.2720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -4.2720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    0.9754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -5.7043   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230    0.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341    0.2716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -6.4080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0256    1.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193   -0.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5935   -0.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378    1.6421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -0.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564   -0.4321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -7.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -5.0375   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -7.1118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3961    0.9384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -1.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640   -1.1359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    0.9384   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -1.6545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787   -1.1359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -8.3342   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -5.7413   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -7.8156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7666    0.2346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2603   -2.3583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3345   -1.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4825    0.2346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762   -2.3583   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0011   -1.8397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -9.0379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8773   -6.4451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453   -8.5194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1247   -0.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6184   -3.0620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7050   -2.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7172   -0.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985   -3.0620   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2234   -2.5435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7415   -9.7417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2478   -7.1488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8158   -9.2231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5076   -1.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0013   -3.7658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0756   -3.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9272   -1.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209   -3.7658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4458   -3.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120  -10.4455   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6183   -7.8526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1863   -9.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8781   -1.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3718   -4.4819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4461   -3.9634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1495   -1.8891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6432   -4.4819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6681   -3.9634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4825  -11.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9888   -8.5564   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5568  -10.6307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2486   -2.5928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7423   -5.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8166   -4.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719   -2.5928   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8656   -5.1857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   -4.6671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8407  -11.8530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3593   -9.2602   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9273  -11.3468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1871   -5.3709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6191   -3.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1128   -5.8895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1128   -5.3709   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5942   -3.2966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0879   -5.8895   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2978  -12.0506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2235  -12.5691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7298   -9.9763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 73 80  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 76 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
 79 86  1  0  0  0  0
 79 87  1  0  0  0  0
 79 88  1  0  0  0  0
 82 89  1  0  0  0  0
 82 90  1  0  0  0  0
 82 91  1  0  0  0  0
 85 92  1  0  0  0  0
 85 93  1  0  0  0  0
 85 94  1  0  0  0  0
 88 95  1  0  0  0  0
 88 96  1  0  0  0  0
 88 97  1  0  0  0  0
 91 98  1  0  0  0  0
 91 99  1  0  0  0  0
 91100  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane

>  <INPUT>
DTXSID30403303

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30403303

>  <PREFERRED_NAME>
Tris[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane

>  <CASRN>
342889-38-7

>  <INCHIKEY>
CDBCINRKCMNDNI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC(=CC=C1)P(C1=CC=CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1)C1=CC=CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1S/C48H24F51P/c49-25(50,28(55,56)31(61,62)34(67,68)37(73,74)40(79,80)43(85,86)46(91,92)93)13-10-19-4-1-7-22(16-19)100(23-8-2-5-20(17-23)11-14-26(51,52)29(57,58)32(63,64)35(69,70)38(75,76)41(81,82)44(87,88)47(94,95)96)24-9-3-6-21(18-24)12-15-27(53,54)30(59,60)33(65,66)36(71,72)39(77,78)42(83,84)45(89,90)48(97,98)99/h1-9,16-18H,10-15H2

>  <MOLECULAR_FORMULA>
C48H24F51P

>  <AVERAGE_MASS>
1600.612

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1600.080124084

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[3-(perfluorooctyl)phenyl]phosphine
Actelion Java MolfileCreator 1.0

 94 96  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.4270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    0.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.3742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    2.3742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    0.0861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -3.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -3.5551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.8857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    3.1738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    3.1738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.8857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -4.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -4.2563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.4603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    0.1722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    4.7484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -5.4741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -2.8908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -4.9575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614    1.5377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -1.0456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273   -0.5290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    4.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    4.8222   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    6.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -6.1753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -3.5920   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -5.6587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269    0.8365   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -1.7468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1928   -1.2301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    6.3968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    6.3968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    7.8975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -6.8765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -4.2932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -6.3599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9924    0.1353   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -2.4480   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5582   -1.9313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    7.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    7.9713   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    9.4721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -7.5777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -4.9944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -7.0610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3578   -0.5659   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -3.1492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9237   -2.6325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    9.5459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    9.5459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   11.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599   -8.2789   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606   -5.6956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -7.7745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7110   -1.2671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2225   -3.8504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2892   -3.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   11.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   11.1205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   12.6213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -8.9924   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -6.4091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   -8.4757   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0765   -1.9682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5880   -4.5515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6546   -4.0349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   12.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   12.6951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   14.1959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -9.6935   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963   -7.1102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -9.1769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4419   -2.6694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9534   -5.2527   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0201   -4.7361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   14.2697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   14.2697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   15.7705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308   -9.8781   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134  -10.3947   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142   -7.8114   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3855   -5.4372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8074   -3.3706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3189   -5.9539   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   17.3451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   15.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   15.8443   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 73 80  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 76 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
 79 86  1  0  0  0  0
 79 87  1  0  0  0  0
 79 88  1  0  0  0  0
 82 89  1  0  0  0  0
 82 90  1  0  0  0  0
 82 91  1  0  0  0  0
 85 92  1  0  0  0  0
 85 93  1  0  0  0  0
 85 94  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[3-(perfluorooctyl)phenyl]phosphine

>  <INPUT>
DTXSID30412359

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30412359

>  <PREFERRED_NAME>
Tris[3-(perfluorooctyl)phenyl]phosphine

>  <CASRN>
325459-91-4

>  <INCHIKEY>
VQWYSTZTOSMTTA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[3-(heptadecafluorooctyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC(=CC=C1)P(C1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H

>  <MOLECULAR_FORMULA>
C42H12F51P

>  <AVERAGE_MASS>
1516.45

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1515.986223697

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[4-(1,1-dimethylethyl)phenyl]sulfonium
Actelion Java MolfileCreator 1.0

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.1328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    2.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    0.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    2.3794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -3.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.5629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    3.1807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.9000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    3.1807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -4.2657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    2.4780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    2.4780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -5.6958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    3.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    3.2794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -7.1259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -5.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -5.6218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    4.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.0589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    4.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    4.0807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    4.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492    2.0589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <Molecule Name>
Tris[4-(1,1-dimethylethyl)phenyl]sulfonium

>  <INPUT>
DTXSID10904000

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10904000

>  <PREFERRED_NAME>
Tris[4-(1,1-dimethylethyl)phenyl]sulfonium

>  <CASRN>
91815-56-4

>  <INCHIKEY>
ZMOJTPABCOWEOS-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(4-tert-butylphenyl)sulfanium

>  <SMILES>
CC(C)(C)C1=CC=C(C=C1)[S+](C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C

>  <INCHI_STRING>
InChI=1S/C30H39S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3/q+1

>  <MOLECULAR_FORMULA>
C30H39S

>  <AVERAGE_MASS>
431.7

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
431.27669885

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine
Actelion Java MolfileCreator 1.0

 82 84  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    0.7886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    0.7886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.1317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    0.0863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.3658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.5610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -3.5610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    3.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.8872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032    0.8872   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.1667   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.2634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.4644   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -5.6927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    3.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    3.2653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -6.3951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    4.8425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    4.8425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -7.8244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    5.6434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    5.6434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -7.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -7.7505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -9.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    7.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    4.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    6.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842    7.0112   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874    4.4236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    6.4320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -9.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -9.1798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592  -10.6831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    7.7998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    5.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    7.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396    7.7998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552    5.2122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7220    7.2330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364  -10.6092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298  -10.6092   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331  -12.1124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    8.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936    6.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    8.0339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    8.6007   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5229    6.0131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0897    8.0339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103  -12.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038  -12.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070  -13.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    9.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    6.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310    8.8348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3874    9.4016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8906    6.8140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4574    8.8348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842  -13.4678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777  -13.4678   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810  -14.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   10.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    7.6149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0508    9.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551   10.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2584    7.6149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8252    9.6357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549  -16.4004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582  -14.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516  -14.8972   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707   10.4366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499   11.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7532    8.4159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1929   10.4366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   11.0035   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6261    8.4159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 73 80  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine

>  <INPUT>
DTXSID60452864

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60452864

>  <PREFERRED_NAME>
Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine

>  <CASRN>
219985-31-6

>  <INCHIKEY>
FQHAQDHIVUWHLC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2

>  <MOLECULAR_FORMULA>
C42H24F39P

>  <AVERAGE_MASS>
1300.565

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1300.099286128

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[4-(heptadecafluorooctyl)phenyl]phosphine
Actelion Java MolfileCreator 1.0

 94 96  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.3754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -2.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.1292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    3.9507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    3.9507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -0.6154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -2.8308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.8308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -0.6154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.7507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.0431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -2.0308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    6.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -2.7323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    6.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    6.4000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    7.9015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.3785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -3.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -3.9507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3384   -1.3661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046   -3.4338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    7.9753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    7.9753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    9.4769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -4.6646   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -2.0800   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -4.1477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030   -4.6523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -2.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2707   -4.1354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    9.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    9.5507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   11.0522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -5.3661   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -2.7815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -4.8492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692   -5.3538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0707   -2.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6369   -4.8369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   11.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   11.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   12.6276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -6.0677   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569   -3.4831   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -5.5507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9230   -6.0553   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4369   -3.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0030   -5.5384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   12.7015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   12.7015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   14.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -6.7692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -4.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8922   -6.2646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3015   -6.7569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7907   -4.1723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3691   -6.2523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   14.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   14.2768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   15.7784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -7.4830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938   -4.8984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -6.9661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6676   -7.4707   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1568   -4.8861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7353   -6.9538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   15.8522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   15.8522   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   17.3537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107   -8.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8122   -5.6000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -7.6676   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0338   -8.1723   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5353   -5.5877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1014   -7.6553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   18.9291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   17.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   17.4276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476   -8.3692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291   -8.8861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0430   -6.3015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4676   -8.3569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -8.8738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9014   -6.2892   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 73 80  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 76 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
 79 86  1  0  0  0  0
 79 87  1  0  0  0  0
 79 88  1  0  0  0  0
 82 89  1  0  0  0  0
 82 90  1  0  0  0  0
 82 91  1  0  0  0  0
 85 92  1  0  0  0  0
 85 93  1  0  0  0  0
 85 94  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[4-(heptadecafluorooctyl)phenyl]phosphine

>  <INPUT>
DTXSID00395302

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00395302

>  <PREFERRED_NAME>
Tris[4-(heptadecafluorooctyl)phenyl]phosphine

>  <CASRN>
284472-92-0

>  <INCHIKEY>
RTNPUWLBWXIECX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[4-(heptadecafluorooctyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-1-7-16(8-2-13)94(17-9-3-14(4-10-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-11-5-15(6-12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H

>  <MOLECULAR_FORMULA>
C42H12F51P

>  <AVERAGE_MASS>
1516.45

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1515.986223697

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[4-(tridecafluorohexyl)phenyl]phosphine
Actelion Java MolfileCreator 1.0

 76 78  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.5752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.7015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.0985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.1290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    3.9504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.9504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.8305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -0.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -0.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -2.8305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.7503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -2.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    6.3256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -2.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -2.7321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    6.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    6.3994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    7.9008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -3.9504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.3660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -3.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -3.9504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.3660   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -3.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    7.9747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    7.9747   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    9.4761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902   -4.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7039   -2.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2700   -4.1350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -4.6519   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -2.0675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.1350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    9.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    9.5499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   11.0513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -5.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0576   -2.7690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6361   -4.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -5.3534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -2.7690   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -4.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   11.1252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   11.1252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   12.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9346   -6.0548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4360   -3.4705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021   -5.5380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547   -6.0548   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561   -3.4705   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   -5.5380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   12.7004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   12.7004   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   14.2018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3006   -6.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8020   -4.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3681   -6.2394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -6.7563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -4.1719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913   -6.2394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   15.7770   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   14.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   14.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7341   -6.9532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6666   -7.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1680   -4.8734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097   -6.9532   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -7.4578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928   -4.8734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[4-(tridecafluorohexyl)phenyl]phosphine

>  <INPUT>
DTXSID40474908

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40474908

>  <PREFERRED_NAME>
Tris[4-(tridecafluorohexyl)phenyl]phosphine

>  <CASRN>
193197-68-1

>  <INCHIKEY>
PJQMFFDXUGYQTO-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[4-(tridecafluorohexyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H

>  <MOLECULAR_FORMULA>
C36H12F39P

>  <AVERAGE_MASS>
1216.403

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1216.005385741

>  <MOL_FILE>
MOL_FILE

$$$$
Tris[4-[(perfluorooctyl)ethyl]phenyl]phosphane
Actelion Java MolfileCreator 1.0

100102  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    0.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.7863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    2.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.3588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -2.1377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -2.1377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    3.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.8846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    3.1574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.8846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -3.5628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.5628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    2.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.2631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285    3.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    3.2557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -5.6883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    4.8283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.5677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -6.3885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    5.6145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -5.6023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    4.3860   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    6.9905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    6.4131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    1.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    1.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.2826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -4.2017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -6.8554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -4.8160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    5.1846   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    7.7891   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    7.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468   -0.1843   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.2334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -1.7077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -3.4154   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -6.0691   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -4.0297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    5.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    8.5754   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    7.9980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -1.6094   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.6586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234   -3.1328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -2.6291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203   -5.2828   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345   -3.2434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    6.7694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    9.3740   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    8.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485   -3.0346   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -3.0837   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -4.5580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.8428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1208   -4.4966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7351   -2.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    7.5680   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   10.1725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    9.5951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994   -4.4597   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.5088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -5.9831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963   -1.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5214   -3.7103   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1357   -1.6709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    8.3665   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   10.9711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   10.3937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -5.8848   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -5.9340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -7.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4968   -0.2703   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9220   -2.9240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5362   -0.8846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    9.1651   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   11.7697   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   11.1800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -7.3100   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -7.3591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -8.8334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8974    0.5160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3225   -2.1377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9368   -0.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   11.9785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    9.9514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   12.5559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777  -10.2585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -8.7351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -8.7842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3374    0.6757   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2979    1.3023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7231   -1.3514   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 46 53  1  0  0  0  0
 46 54  1  0  0  0  0
 46 55  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 73 80  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 76 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
 79 86  1  0  0  0  0
 79 87  1  0  0  0  0
 79 88  1  0  0  0  0
 82 89  1  0  0  0  0
 82 90  1  0  0  0  0
 82 91  1  0  0  0  0
 85 92  1  0  0  0  0
 85 93  1  0  0  0  0
 85 94  1  0  0  0  0
 88 95  1  0  0  0  0
 88 96  1  0  0  0  0
 88 97  1  0  0  0  0
 91 98  1  0  0  0  0
 91 99  1  0  0  0  0
 91100  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris[4-[(perfluorooctyl)ethyl]phenyl]phosphane

>  <INPUT>
DTXSID10404732

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10404732

>  <PREFERRED_NAME>
Tris[4-[(perfluorooctyl)ethyl]phenyl]phosphane

>  <CASRN>
325459-92-5

>  <INCHIKEY>
MTUBRWIMDWTZST-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C48H24F51P/c49-25(50,28(55,56)31(61,62)34(67,68)37(73,74)40(79,80)43(85,86)46(91,92)93)16-13-19-1-7-22(8-2-19)100(23-9-3-20(4-10-23)14-17-26(51,52)29(57,58)32(63,64)35(69,70)38(75,76)41(81,82)44(87,88)47(94,95)96)24-11-5-21(6-12-24)15-18-27(53,54)30(59,60)33(65,66)36(71,72)39(77,78)42(83,84)45(89,90)48(97,98)99/h1-12H,13-18H2

>  <MOLECULAR_FORMULA>
C48H24F51P

>  <AVERAGE_MASS>
1600.612

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1600.080124084

>  <MOL_FILE>
MOL_FILE

$$$$
Tris{4-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propyl]phenyl}phosphane
Actelion Java MolfileCreator 1.0

 79 81  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -0.7051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.5834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -2.1401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -2.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.6062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -2.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    3.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    3.9586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.0535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -2.0412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    4.7627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.7586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -2.7463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    6.3461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -3.9833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -1.3855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -3.4638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -3.9710   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.3731   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9399   -3.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    6.4204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    6.4204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    7.9296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.0906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -4.6885   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -3.3896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440   -2.0783   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -4.6761   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234   -3.3772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    8.0038   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    8.0038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    9.3027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -6.1235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -3.3153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -4.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894   -2.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -6.1111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1068   -3.3030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -4.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3274   -2.0040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    8.7955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   10.6758   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   10.0944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    9.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -6.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -6.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -7.5584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -6.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925   -6.0369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -7.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    7.5708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   10.1687   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    9.5996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -7.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -7.4842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -8.9934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -7.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9667   -7.4719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -8.9811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    8.3749   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   10.9727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   10.3913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482  -10.4284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -8.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -8.9192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317  -10.4161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -8.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -8.9068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   11.1954   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    9.1666   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   11.7645   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 37 47  1  0  0  0  0
 37 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 40 51  1  0  0  0  0
 40 52  1  0  0  0  0
 41 53  1  0  0  0  0
 41 54  1  0  0  0  0
 41 55  1  0  0  0  0
 45 56  1  0  0  0  0
 45 57  1  0  0  0  0
 45 58  1  0  0  0  0
 49 59  1  0  0  0  0
 49 60  1  0  0  0  0
 49 61  1  0  0  0  0
 55 62  1  0  0  0  0
 55 63  1  0  0  0  0
 55 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris{4-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propyl]phenyl}phosphane

>  <INPUT>
DTXSID60681091

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60681091

>  <PREFERRED_NAME>
Tris{4-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propyl]phenyl}phosphane

>  <CASRN>
62512-90-7

>  <INCHIKEY>
CRUUUYCRBZBYNA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris{4-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propyl]phenyl}phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C36H12F39O3P/c37-19(38,25(49,31(61,62)63)76-34(70,71)22(43,44)28(52,53)54)13-1-7-16(8-2-13)79(17-9-3-14(4-10-17)20(39,40)26(50,32(64,65)66)77-35(72,73)23(45,46)29(55,56)57)18-11-5-15(6-12-18)21(41,42)27(51,33(67,68)69)78-36(74,75)24(47,48)30(58,59)60/h1-12H

>  <MOLECULAR_FORMULA>
C36H12F39O3P

>  <AVERAGE_MASS>
1264.4

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1263.990129601

>  <MOL_FILE>
MOL_FILE

$$$$
Tris{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}phosphane
Actelion Java MolfileCreator 1.0

 79 81  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.5724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.3587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.3587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.1375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.1375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    3.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    3.9311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -2.8500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.6265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.8500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    4.7296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -2.0515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.0515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    6.3020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -2.7641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -2.7641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    7.1005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917   -1.9655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -4.1891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    7.8868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    5.8844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    8.4641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2553   -1.1670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -0.6019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -3.1817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -5.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -4.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -4.1154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    8.6853   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    6.6706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    9.4469   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    4.6682   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    5.7984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    5.1718   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    9.2626   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    7.7639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    9.8277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6189   -0.3685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6926   -1.7321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428    0.1966   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.7616   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -0.8476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    0.8354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0538   -2.3832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -3.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764   -4.3979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -7.0391   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -5.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -6.4003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -4.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -5.2456   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -5.5404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -2.5429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674   -4.0417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   10.6262   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    9.1275   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   11.1913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8400   -3.5994   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -5.1104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2749   -5.6141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -5.4667   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -2.4692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9924   -3.9679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   12.5549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   11.9898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   10.4788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0734   -6.8303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6385   -4.8156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587   -6.3266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187   -5.3930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187   -2.3955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4174   -3.8942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 43 62  1  0  0  0  0
 43 63  1  0  0  0  0
 43 64  1  0  0  0  0
 52 65  1  0  0  0  0
 52 66  1  0  0  0  0
 52 67  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  0  0  0  0
 64 73  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Tris{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}phosphane

>  <INPUT>
DTXSID60896148

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60896148

>  <PREFERRED_NAME>
Tris{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}phosphane

>  <CASRN>
322647-82-5

>  <INCHIKEY>
ZHQHSVFPOKMCMF-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris{4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl}phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(CC1=CC=C(C=C1)P(C1=CC=C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C39H18F39P/c40-25(41,28(46,47)37(70,71)72)22(31(52,53)54,32(55,56)57)13-16-1-7-19(8-2-16)79(20-9-3-17(4-10-20)14-23(33(58,59)60,34(61,62)63)26(42,43)29(48,49)38(73,74)75)21-11-5-18(6-12-21)15-24(35(64,65)66,36(67,68)69)27(44,45)30(50,51)39(76,77)78/h1-12H,13-15H2

>  <MOLECULAR_FORMULA>
C39H18F39P

>  <AVERAGE_MASS>
1258.484

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
18

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
1258.052335935

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexane
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    1.3480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.1457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.1374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.1374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    0.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    2.2102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    3.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.9351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    2.2102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.6918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    3.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    5.0398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    3.7647   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    5.6834   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    5.9506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    6.0234   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    7.4079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    6.7399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    8.8652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    8.7559   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    6.9585   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    7.5293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    8.2944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    6.2906   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexane

>  <INPUT>
DTXSID60436109

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60436109

>  <PREFERRED_NAME>
Undecafluoro(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexane

>  <CASRN>
423-02-9

>  <INCHIKEY>
OXQHQHZMHCGTFY-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C9F18/c10-1(2(11,8(22,23)24)9(25,26)27)3(12,13)5(16,17)7(20,21)6(18,19)4(1,14)15

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
20

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro(heptafluoropropyl)cyclohexane
Actelion Java MolfileCreator 1.0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.3529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.1463   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.1451   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.9385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    2.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    3.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.9385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    2.2183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.7052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    3.7784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    5.0581   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.4975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.7784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    4.7169   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    5.6919   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    5.9601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    6.7523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    6.0332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    7.4227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    8.0199   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    6.9717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    8.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   10.3478   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    9.4825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    8.4343   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro(heptafluoropropyl)cyclohexane

>  <INPUT>
DTXSID50515856

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50515856

>  <PREFERRED_NAME>
Undecafluoro(heptafluoropropyl)cyclohexane

>  <CASRN>
374-59-4

>  <INCHIKEY>
ITPKQVFBLQIXLT-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro(heptafluoropropyl)cyclohexane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C9F18/c10-1(4(15,16)8(23,24)9(25,26)27)2(11,12)5(17,18)7(21,22)6(19,20)3(1,13)14

>  <MOLECULAR_FORMULA>
C9F18

>  <AVERAGE_MASS>
450.07

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
449.971256934

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro(trifluoromethoxy)cyclohexane
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    0.1457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    2.1368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.9349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    3.6908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.9349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    2.2096   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    3.6908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    3.7637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    5.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    4.4800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    3.7637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    5.0385   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    5.8276   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    5.8276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    7.3817   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    8.9357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    7.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    7.4545   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro(trifluoromethoxy)cyclohexane

>  <INPUT>
DTXSID50520389

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50520389

>  <PREFERRED_NAME>
Undecafluoro(trifluoromethoxy)cyclohexane

>  <CASRN>
4943-06-0

>  <INCHIKEY>
YXCACLPYCBOASG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoro(trifluoromethoxy)cyclohexane

>  <SMILES>
FC(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C7F14O/c8-1(9)2(10,11)4(14,15)6(18,22-7(19,20)21)5(16,17)3(1,12)13

>  <MOLECULAR_FORMULA>
C7F14O

>  <AVERAGE_MASS>
366.054

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
365.972558902

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide
Actelion Java MolfileCreator 1.0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.0731   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.4133   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    1.5595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.1199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -2.1199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.6326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.6326   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    3.1190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.5332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    3.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    3.1921   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    4.6785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -4.2277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    4.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    4.7516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    6.2380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    6.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    6.3111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    7.7975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    9.3570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    7.8706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    7.8706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

>  <INPUT>
DTXSID6071663

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071663

>  <PREFERRED_NAME>
Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

>  <CASRN>
68555-74-8

>  <INCHIKEY>
BRBCKWCOTRPYGH-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methylpentane-1-sulfonamide

>  <SMILES>
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H8F11NO3S/c1-20(2-3-21)24(22,23)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h21H,2-3H2,1H3

>  <MOLECULAR_FORMULA>
C8H8F11NO3S

>  <AVERAGE_MASS>
407.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
407.004924089

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro-N-(4-hydroxybutyl)-N-methyl-1-pentanesulfonamide
Actelion Java MolfileCreator 1.0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.0732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4155   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.6352   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    3.1239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -3.5388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    3.1971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    4.6859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -4.2344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    4.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    4.7591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -5.6499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    6.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    6.3210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    7.8098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -6.3576   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    9.3717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    7.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    7.8830   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro-N-(4-hydroxybutyl)-N-methyl-1-pentanesulfonamide

>  <INPUT>
DTXSID5071331

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID5071331

>  <PREFERRED_NAME>
Undecafluoro-N-(4-hydroxybutyl)-N-methyl-1-pentanesulfonamide

>  <CASRN>
68239-72-5

>  <INCHIKEY>
YZMJHIOSEWYVSR-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(4-hydroxybutyl)-N-methylpentane-1-sulfonamide

>  <SMILES>
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H12F11NO3S/c1-22(4-2-3-5-23)26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h23H,2-5H2,1H3

>  <MOLECULAR_FORMULA>
C10H12F11NO3S

>  <AVERAGE_MASS>
435.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
435.036224217

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoro-N-methyl-1-pentanesulfonamide
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.4055   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.1082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.6236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.6236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    3.1018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.1745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    3.1745   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    4.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    4.7253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    6.2035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    6.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    7.7544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    9.3053   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    7.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    7.8271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoro-N-methyl-1-pentanesulfonamide

>  <INPUT>
DTXSID6071374

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID6071374

>  <PREFERRED_NAME>
Undecafluoro-N-methyl-1-pentanesulfonamide

>  <CASRN>
68298-13-5

>  <INCHIKEY>
BKKNDZBSSSAGIB-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-methylpentane-1-sulfonamide

>  <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C6H4F11NO2S/c1-18-21(19,20)6(16,17)4(11,12)2(7,8)3(9,10)5(13,14)15/h18H,1H3

>  <MOLECULAR_FORMULA>
C6H4F11NO2S

>  <AVERAGE_MASS>
363.15

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
362.97870934

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluorocyclohexane
Actelion Java MolfileCreator 1.0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    1.4777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    1.8225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.7635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    3.0540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -0.2955   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    1.5639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    3.1771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    4.3962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    3.8544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.9087   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    3.1402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    5.2459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    5.2459   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    3.9406   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluorocyclohexane

>  <INPUT>
DTXSID8075384

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID8075384

>  <PREFERRED_NAME>
Undecafluorocyclohexane

>  <CASRN>
308-24-7

>  <INCHIKEY>
AWQSRASHARXGAH-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorocyclohexane

>  <SMILES>
FC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

>  <INCHI_STRING>
InChI=1S/C6HF11/c7-1-2(8,9)4(12,13)6(16,17)5(14,15)3(1,10)11/h1H

>  <MOLECULAR_FORMULA>
C6HF11

>  <AVERAGE_MASS>
282.056

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
281.990259825

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluorocyclohexanesulphonyl fluoride
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.2242   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    1.0368   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.8869   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.1499   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -1.9986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -3.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -1.6738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.4372   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -3.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -4.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.9722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -4.5968   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.8980   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -5.0465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -5.0465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluorocyclohexanesulphonyl fluoride

>  <INPUT>
DTXSID0059875

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID0059875

>  <PREFERRED_NAME>
Undecafluorocyclohexanesulphonyl fluoride

>  <CASRN>
355-03-3

>  <INCHIKEY>
SUYQQGZHVVTMNY-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexane-1-sulfonyl fluoride

>  <SMILES>
FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C1(F)F)S(F)(=O)=O

>  <INCHI_STRING>
InChI=1S/C6F12O2S/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12

>  <MOLECULAR_FORMULA>
C6F12O2S

>  <AVERAGE_MASS>
364.1

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
363.94273837

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluorohexanenitrile
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.7996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    2.1826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.4538   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.5991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.9821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.3458   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.3987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    3.7817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.1453   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    3.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.5812   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    1.9449   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668    3.9978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    2.7444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    5.3808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    4.7973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    5.5969   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Molecule Name>
Undecafluorohexanenitrile

>  <INPUT>
DTXSID80544033

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80544033

>  <PREFERRED_NAME>
Undecafluorohexanenitrile

>  <CASRN>
23790-49-0

>  <INCHIKEY>
SIRKRRJSXWDMMJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorohexanenitrile

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

>  <INCHI_STRING>
InChI=1S/C6F11N/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17

>  <MOLECULAR_FORMULA>
C6F11N

>  <AVERAGE_MASS>
295.055

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
294.985508797

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluorohexanoyl chloride
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.0850   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    2.3436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    2.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    2.4165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.8979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    3.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    3.9708   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    5.4522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    5.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    5.5251   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    7.0065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    7.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    7.0794   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    8.5609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   10.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    8.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    8.6337   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluorohexanoyl chloride

>  <INPUT>
DTXSID20895430

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20895430

>  <PREFERRED_NAME>
Undecafluorohexanoyl chloride

>  <CASRN>
335-53-5

>  <INCHIKEY>
CUPWBYQOIFVEGA-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluorohexanoyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

>  <INCHI_STRING>
InChI=1S/C6ClF11O/c7-1(19)2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18

>  <MOLECULAR_FORMULA>
C6ClF11O

>  <AVERAGE_MASS>
332.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
331.9462021

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoropentan-1-amine
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.7988   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -0.4534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.3454   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    3.7780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    1.1442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    3.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.5767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.9430   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    3.9939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299    2.7417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    5.3755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128    4.7926   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoropentan-1-amine

>  <INPUT>
DTXSID60620167

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60620167

>  <PREFERRED_NAME>
Undecafluoropentan-1-amine

>  <CASRN>
134380-80-6

>  <INCHIKEY>
XHQGNGKOLZXYPC-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoropentan-1-amine

>  <SMILES>
NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C5H2F11N/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17/h17H2

>  <MOLECULAR_FORMULA>
C5H2F11N

>  <AVERAGE_MASS>
285.06

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
285.001158861

>  <MOL_FILE>
MOL_FILE

$$$$
Undecafluoropentyl 2-methylprop-2-enoate
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.8134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    2.2025   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.0159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.3879   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    2.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    3.8294   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.2014   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    3.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    4.6428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    2.0148   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    4.0671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.8282   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    5.4562   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    4.8806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    4.1672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    2.7156   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9113    4.9807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    6.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502    4.2674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Molecule Name>
Undecafluoropentyl 2-methylprop-2-enoate

>  <INPUT>
DTXSID60603314

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60603314

>  <PREFERRED_NAME>
Undecafluoropentyl 2-methylprop-2-enoate

>  <CASRN>
89004-77-3

>  <INCHIKEY>
BWIUYRXKEFSAJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
Undecafluoropentyl 2-methylprop-2-enoate

>  <SMILES>
CC(=C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C9H5F11O2/c1-3(2)4(21)22-9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h1H2,2H3

>  <MOLECULAR_FORMULA>
C9H5F11O2

>  <AVERAGE_MASS>
354.119

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.011389194

>  <MOL_FILE>
MOL_FILE

$$$$
Vinyl nonafluoro-1-butanesulfonate
Actelion Java MolfileCreator 1.0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.2450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.3738   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.7942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.1288   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.7084   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.9104   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -1.3309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.0429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.5759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -2.0070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.6332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -3.2520   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952   -2.6725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -3.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -1.2987   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -3.9175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
Vinyl nonafluoro-1-butanesulfonate

>  <INPUT>
DTXSID00399941

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00399941

>  <PREFERRED_NAME>
Vinyl nonafluoro-1-butanesulfonate

>  <CASRN>
42409-05-2

>  <INCHIKEY>
SZQVETPSXXBSDR-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl nonafluorobutane-1-sulfonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C6H3F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F9O3S

>  <AVERAGE_MASS>
326.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
325.965918598

>  <MOL_FILE>
MOL_FILE

$$$$
Vinyl perfluorobutyrate
Actelion Java MolfileCreator 1.0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    2.2028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.4255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6271   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    3.0164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.3880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    2.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    3.8299   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.2015   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.2417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    4.8437   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    2.5157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    3.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    2.6034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Molecule Name>
Vinyl perfluorobutyrate

>  <INPUT>
DTXSID60189067

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60189067

>  <PREFERRED_NAME>
Vinyl perfluorobutyrate

>  <CASRN>
356-28-5

>  <INCHIKEY>
CJABYGHRZGXUKQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
Ethenyl heptafluorobutanoate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC=C

>  <INCHI_STRING>
InChI=1S/C6H3F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H,1H2

>  <MOLECULAR_FORMULA>
C6H3F7O2

>  <AVERAGE_MASS>
240.077

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
240.002126478

>  <MOL_FILE>
MOL_FILE

$$$$
Vinylidene fluoride
Actelion Java MolfileCreator 1.0

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    1.3061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    2.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.3767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Molecule Name>
Vinylidene fluoride

>  <INPUT>
DTXSID3021439

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID3021439

>  <PREFERRED_NAME>
Vinylidene fluoride

>  <CASRN>
75-38-7

>  <INCHIKEY>
BQCIDUSAKPWEOX-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,1-Difluoroethene

>  <SMILES>
FC(F)=C

>  <INCHI_STRING>
InChI=1S/C2H2F2/c1-2(3)4/h1H2

>  <MOLECULAR_FORMULA>
C2H2F2

>  <AVERAGE_MASS>
64.035

>  <NUMBER_OF_PUBMED_ARTICLES>
30

>  <PUBCHEM_DATA_SOURCES>
123

>  <CPDAT_COUNT>
3

>  <MONOISOTOPIC_MASS>
64.01245639

>  <MOL_FILE>
MOL_FILE

$$$$
Zinc bis(nonafluoro-1-butanesulfonate)
Actelion Java MolfileCreator 1.0

 35 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.7859   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    0.7859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -2.2104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.7123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -0.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.8596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -2.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    0.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -2.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1541   -0.5649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277    1.0070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -1.9894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -0.4912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2978   -0.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7996    1.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7996   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -0.7859   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.7859   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -2.2104   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -0.7123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.7123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.8596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -2.1368   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.6386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    0.9333   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -2.0631   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331   -0.5649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    1.0070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -1.9894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -0.4912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821   -0.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    1.0807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -1.9157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  3   1   2   5  -1  22  -1
M  END
>  <Molecule Name>
Zinc bis(nonafluoro-1-butanesulfonate)

>  <INPUT>
DTXSID20694203

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20694203

>  <PREFERRED_NAME>
Zinc bis(nonafluoro-1-butanesulfonate)

>  <CASRN>
502457-69-4

>  <INCHIKEY>
CMUICSBDARJXPJ-UHFFFAOYSA-L

>  <IUPAC_NAME>
Zinc bis(nonafluorobutane-1-sulfonate)

>  <SMILES>
[Zn++].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/2C4HF9O3S.Zn/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h2*(H,14,15,16);/q;;+2/p-2

>  <MOLECULAR_FORMULA>
C8F18O6S2Zn

>  <AVERAGE_MASS>
663.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
19

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
661.814029

>  <MOL_FILE>
MOL_FILE

$$$$
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)ethynyl]benzene
Actelion Java MolfileCreator 1.0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    0.0739   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -2.8574   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.6504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    3.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -4.2861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    3.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    3.2269   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    4.7295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -5.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -5.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    4.8034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    4.8034   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    6.3060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -6.4292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -6.4292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    7.8825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    6.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    6.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -7.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)ethynyl]benzene

>  <INPUT>
DTXSID80313488

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80313488

>  <PREFERRED_NAME>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)ethynyl]benzene

>  <CASRN>
63369-94-8

>  <INCHIKEY>
GMVZRHHLZNLVLE-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)ethynyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C#CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F9O2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)24(22,23)7-6-8-4-2-1-3-5-8/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F9O2S

>  <AVERAGE_MASS>
384.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
383.986654042

>  <MOL_FILE>
MOL_FILE

$$$$
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    1.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.2305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.8354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.6435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.2013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.3951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.6707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -2.0658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    3.0366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    0.4403   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    2.5061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    3.8720   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    1.2756   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    3.3414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.1542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    4.1768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    4.7074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    2.1110   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -4.8090   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Molecule Name>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene

>  <INPUT>
DTXSID70896013

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896013

>  <PREFERRED_NAME>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene

>  <CASRN>
879081-10-4

>  <INCHIKEY>
ZJVFKZCWJMFHNU-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H7F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)6-7-4-2-1-3-5-7/h1-5H,6H2

>  <MOLECULAR_FORMULA>
C11H7F9O2S

>  <AVERAGE_MASS>
374.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
374.002304106

>  <MOL_FILE>
MOL_FILE

$$$$
[(1-Chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy](difluoro)acetic acid
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.6435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.4415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    3.1397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    3.2133   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.2133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    4.7096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.9991   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    6.2795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.7832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    4.7832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.2878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.7849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.7841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.0727   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    4.3539   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Molecule Name>
[(1-Chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy](difluoro)acetic acid

>  <INPUT>
DTXSID10896613

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896613

>  <PREFERRED_NAME>
[(1-Chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy](difluoro)acetic acid

>  <CASRN>
903523-21-7

>  <INCHIKEY>
WTMCNJASEWFOJJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(1-Chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy](difluoro)acetic acid

>  <SMILES>
OC(=O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)Cl

>  <INCHI_STRING>
InChI=1/C5HClF8O3/c6-4(10,11)3(9,5(12,13)14)17-2(7,8)1(15)16/h(H,15,16)

>  <MOLECULAR_FORMULA>
C5HClF8O3

>  <AVERAGE_MASS>
296.5

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
295.9486469

>  <MOL_FILE>
MOL_FILE

$$$$
[(1Z)-1,2-Difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethenyl]benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    1.3515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.2192   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.7760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.3636   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    4.3344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    2.8490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    2.8490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    4.1274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.4367   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.4074   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    2.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    4.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    5.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    4.4805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.5097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    2.9951   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    5.5519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Molecule Name>
[(1Z)-1,2-Difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethenyl]benzene

>  <INPUT>
DTXSID10833689

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10833689

>  <PREFERRED_NAME>
[(1Z)-1,2-Difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethenyl]benzene

>  <CASRN>
854992-57-7

>  <INCHIKEY>
FVBNTOULJJXFBP-BQYQJAHWSA-N

>  <IUPAC_NAME>
[(Z)-1,2-Difluoro-2-(heptafluoropropoxy)ethenyl]benzene

>  <SMILES>
F\C(OC(F)(F)C(F)(F)C(F)(F)F)=C(/F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F9O/c12-7(6-4-2-1-3-5-6)8(13)21-11(19,20)9(14,15)10(16,17)18/h1-5H/b8-7+

>  <MOLECULAR_FORMULA>
C11H5F9O

>  <AVERAGE_MASS>
324.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
324.019668248

>  <MOL_FILE>
MOL_FILE

$$$$
[(1Z)-3,3,4,4,5,5,6,6,6-Nonafluorohex-1-en-1-yl]benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.8517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -0.4028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    2.2444   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.7035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.4489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    3.0962   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.5552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.3006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    3.9479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    3.4070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.1524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    4.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    4.2587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    3.6026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    2.1524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131    1.4848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    0.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.6330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
[(1Z)-3,3,4,4,5,5,6,6,6-Nonafluorohex-1-en-1-yl]benzene

>  <INPUT>
DTXSID80896685

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896685

>  <PREFERRED_NAME>
[(1Z)-3,3,4,4,5,5,6,6,6-Nonafluorohex-1-en-1-yl]benzene

>  <CASRN>
95452-53-2

>  <INCHIKEY>
XGONTPLWCDFSPQ-SREVYHEPSA-N

>  <IUPAC_NAME>
[(1Z)-3,3,4,4,5,5,6,6,6-Nonafluorohex-1-en-1-yl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C/C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H7F9/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)11(17,18)12(19,20)21/h1-7H/b7-6-

>  <MOLECULAR_FORMULA>
C12H7F9

>  <AVERAGE_MASS>
322.174

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
322.040403692

>  <MOL_FILE>
MOL_FILE

$$$$
[(1Z)-4,4,5,5,6,6,7,7,7-Nonafluorohept-1-en-1-yl]benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -0.6864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.9544   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    0.7213   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.3728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.6408   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.0349   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -2.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -3.3156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.6398   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -2.7455   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -4.0136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -1.3379   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -3.4086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -2.5478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -3.2109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   -4.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747   -5.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -5.3980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   -6.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -6.8638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   -7.5502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Molecule Name>
[(1Z)-4,4,5,5,6,6,7,7,7-Nonafluorohept-1-en-1-yl]benzene

>  <INPUT>
DTXSID40895573

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895573

>  <PREFERRED_NAME>
[(1Z)-4,4,5,5,6,6,7,7,7-Nonafluorohept-1-en-1-yl]benzene

>  <CASRN>
97041-10-6

>  <INCHIKEY>
CHTMEBZUIXBKMA-DAXSKMNVSA-N

>  <IUPAC_NAME>
[(1Z)-4,4,5,5,6,6,7,7,7-Nonafluorohept-1-en-1-yl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C\C=C/C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C13H9F9/c14-10(15,8-4-7-9-5-2-1-3-6-9)11(16,17)12(18,19)13(20,21)22/h1-7H,8H2/b7-4-

>  <MOLECULAR_FORMULA>
C13H9F9

>  <AVERAGE_MASS>
336.201

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
336.056053757

>  <MOL_FILE>
MOL_FILE

$$$$
[(4-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propyl}-1,2-phenylene)bis(oxy)]bis(triethylsilane)
Actelion Java MolfileCreator 1.0

 47 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.8082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.0870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.8952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    0.8952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -0.3357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    2.2753   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    1.7034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.1741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3286    0.4725   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    3.0835   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005    2.5115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    0.9822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -1.2682   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    1.2806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    3.8916   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    3.3197   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    0.2611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.9893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0888    2.0888   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595    4.6998   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6607    4.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    1.0693   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -1.1812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4689    2.8970   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    5.5080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0408    4.9360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8472    0.3481   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -1.9023   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4209    5.7442   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8490    3.7051   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3197    6.3161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -0.3730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -0.8828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559    1.7282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671   -3.3446   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -1.8153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7602   -2.1137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    3.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -4.7868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -3.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094   -3.2700   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -5.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -4.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181   -4.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Molecule Name>
[(4-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propyl}-1,2-phenylene)bis(oxy)]bis(triethylsilane)

>  <INPUT>
DTXSID40896181

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896181

>  <PREFERRED_NAME>
[(4-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propyl}-1,2-phenylene)bis(oxy)]bis(triethylsilane)

>  <CASRN>
1637311-39-7

>  <INCHIKEY>
SPMIFTWZBPRYPL-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(4-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propyl}-1,2-phenylene)bis(oxy)]bis(triethylsilane)

>  <SMILES>
CC[Si](CC)(CC)OC1=C(O[Si](CC)(CC)CC)C=C(CCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C29H43F13O2SSi2/c1-7-46(8-2,9-3)43-22-16-15-21(20-23(22)44-47(10-4,11-5)12-6)14-13-18-45-19-17-24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42/h15-16,20H,7-14,17-19H2,1-6H3

>  <MOLECULAR_FORMULA>
C29H43F13O2SSi2

>  <AVERAGE_MASS>
758.87

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
758.231470988

>  <MOL_FILE>
MOL_FILE

$$$$
[(Nonafluorobutyl)disulfanyl]benzene
Actelion Java MolfileCreator 1.0

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.7952   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    2.3610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -2.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -2.1286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    2.4344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.4344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    3.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -3.5477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.5477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    4.0003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    4.0003   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    5.4928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.2572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    5.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    5.5662   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    7.0586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    8.6245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    7.1320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    7.1320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Molecule Name>
[(Nonafluorobutyl)disulfanyl]benzene

>  <INPUT>
DTXSID00895736

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00895736

>  <PREFERRED_NAME>
[(Nonafluorobutyl)disulfanyl]benzene

>  <CASRN>
1606997-42-5

>  <INCHIKEY>
URUMHCVCHWMNCV-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(Nonafluorobutyl)disulfanyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)SSC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C10H5F9S2/c11-7(12,9(15,16)17)8(13,14)10(18,19)21-20-6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C10H5F9S2

>  <AVERAGE_MASS>
360.26

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.968895976

>  <MOL_FILE>
MOL_FILE

$$$$
[(Perfluoroheptanoyl)amino]-3-betaine
Actelion Java MolfileCreator 1.0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.2383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.4253   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.9637   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -1.6635   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -3.2020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.7148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.9018   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -4.4278   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -4.9531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404   -4.1401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -5.6785   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -6.1914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -5.3784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -6.9168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780   -7.4296   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -6.6166   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -8.1551   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -8.6679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920   -8.5929   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -9.9062   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786  -11.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532  -12.3827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662  -13.6210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407  -14.8593   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153  -16.0975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291  -15.5847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024  -14.0463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283  -17.3358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293  -17.2608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028  -18.5741   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  26   1  32  -1
M  END
>  <Molecule Name>
[(Perfluoroheptanoyl)amino]-3-betaine

>  <INPUT>
DTXSID60892948

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60892948

>  <PREFERRED_NAME>
[(Perfluoroheptanoyl)amino]-3-betaine

>  <CASRN>
130114-31-7

>  <INCHIKEY>
ZLXHLIZSFKQSIT-UHFFFAOYSA-N

>  <IUPAC_NAME>
(Dimethyl{3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]propyl}azaniumyl)acetate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)

>  <MOLECULAR_FORMULA>
C14H15F13N2O3

>  <AVERAGE_MASS>
506.264

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
506.08750847

>  <MOL_FILE>
MOL_FILE

$$$$
[(Perfluorooctyl)ethyl]methyl dichlorosilane
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.8003   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.1846   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.6006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -0.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.9301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.7304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    3.1147   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    0.4759   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    2.5307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    3.9150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    1.2762   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272    3.3310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    4.7153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977    2.0765   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    4.1313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814    5.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    2.8768   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363    4.9316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    6.3159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176    3.6771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2908    5.7319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721    4.4774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    7.1162   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    6.5322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2159    5.2777   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450    7.9165   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7999    7.3325   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    8.1328   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    6.0780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996    8.7168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Molecule Name>
[(Perfluorooctyl)ethyl]methyl dichlorosilane

>  <INPUT>
DTXSID00184995

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00184995

>  <PREFERRED_NAME>
[(Perfluorooctyl)ethyl]methyl dichlorosilane

>  <CASRN>
3102-79-2

>  <INCHIKEY>
PVBMWIXRKLGXPI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Dichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)methylsilane

>  <SMILES>
C[Si](Cl)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H7Cl2F17Si/c1-31(12,13)3-2-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2-3H2,1H3

>  <MOLECULAR_FORMULA>
C11H7Cl2F17Si

>  <AVERAGE_MASS>
561.13

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
37

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
559.9422609

>  <MOL_FILE>
MOL_FILE

$$$$
[(Tridecafluorohexyl)sulfanyl]benzene
Actelion Java MolfileCreator 1.0

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.8478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -2.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -2.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    2.2340   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.4010   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    1.6956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -3.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -3.5401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0818   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.4468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.5434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -4.1931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.9296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.2946   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.3912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    4.7774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.1424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    4.2390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    5.6252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    2.9902   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    5.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    5.9345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    6.4730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    3.8380   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Molecule Name>
[(Tridecafluorohexyl)sulfanyl]benzene

>  <INPUT>
DTXSID50528481

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50528481

>  <PREFERRED_NAME>
[(Tridecafluorohexyl)sulfanyl]benzene

>  <CASRN>
69127-72-6

>  <INCHIKEY>
OOARTWBHOTYAKZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[(Tridecafluorohexyl)sulfanyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C12H5F13S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H

>  <MOLECULAR_FORMULA>
C12H5F13S

>  <AVERAGE_MASS>
428.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
427.990437454

>  <MOL_FILE>
MOL_FILE

$$$$
[1,1,1,2,2,3,3,4,4,14,14,15,15,16,16,17,17,17-Octadecafluoro-10-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)heptadec-9-en-8-yl]-lambda~2~-stannanyl
Actelion Java MolfileCreator 1.0

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.3210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -1.3210   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -2.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.2446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -2.0182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -1.2231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.0397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041   -1.2231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -1.9203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    2.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -2.4341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    0.1345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -0.4281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -1.1253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    3.4003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6569   -1.6390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1646    0.9296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2195    0.3669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    0.2324   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893   -2.3362   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -0.3302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    4.7580   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    2.1894   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    4.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0146   -0.8440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223    1.7246   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5772    1.1620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    1.0274   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -1.5412   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    5.5531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    2.9845   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    4.9904   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9349    1.9570   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3722   -0.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8800    2.5197   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8189    1.8225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3111   -0.7461   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    1.2598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    6.3481   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    3.7795   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    5.7977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0357    2.0549   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220    0.0489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420    2.6175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    6.5927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    7.1554   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    4.5868   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
M  RAD  1   1   2
M  END
>  <Molecule Name>
[1,1,1,2,2,3,3,4,4,14,14,15,15,16,16,17,17,17-Octadecafluoro-10-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)heptadec-9-en-8-yl]-lambda~2~-stannanyl

>  <INPUT>
DTXSID80725047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80725047

>  <PREFERRED_NAME>
[1,1,1,2,2,3,3,4,4,14,14,15,15,16,16,17,17,17-Octadecafluoro-10-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)heptadec-9-en-8-yl]-lambda~2~-stannanyl

>  <CASRN>
217805-03-3

>  <INCHIKEY>
AWXKBZBNZBUKHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
[1,1,1,2,2,3,3,4,4,14,14,15,15,16,16,17,17,17-Octadecafluoro-10-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)heptadec-9-en-8-yl]-lambda~2~-stannanyl

>  <SMILES>
FC(F)(CCCC([SnH])C=C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F |^1:7|

>  <INCHI_STRING>
InChI=1S/C24H20F27.Sn.H/c25-13(26,16(31,32)19(37,38)22(43,44)45)9-3-1-2-6-12(7-4-10-14(27,28)17(33,34)20(39,40)23(46,47)48)8-5-11-15(29,30)18(35,36)21(41,42)24(49,50)51;;/h2,6H,1,3-5,7-11H2;;

>  <MOLECULAR_FORMULA>
C24H21F27Sn

>  <AVERAGE_MASS>
941.099

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
942.023413

>  <MOL_FILE>
MOL_FILE

$$$$
[1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinyl)ethenyl]benzene
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.7109   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.7109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.5688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -2.1326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    0.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    1.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.6423   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.1376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.8434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -2.8434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    3.2111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.2111   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    4.7064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -4.2651   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.7799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    4.7799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    6.2751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.9760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    7.8439   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    6.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    6.3487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Molecule Name>
[1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinyl)ethenyl]benzene

>  <INPUT>
DTXSID70896038

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70896038

>  <PREFERRED_NAME>
[1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinyl)ethenyl]benzene

>  <CASRN>
1606997-41-4

>  <INCHIKEY>
UHUPWLAKMLPWSV-UHFFFAOYSA-N

>  <IUPAC_NAME>
[1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinyl)ethenyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)C(=C)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C12H7F9OS/c1-7(8-5-3-2-4-6-8)23(22)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H2

>  <MOLECULAR_FORMULA>
C12H7F9OS

>  <AVERAGE_MASS>
370.23

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
370.007389486

>  <MOL_FILE>
MOL_FILE

$$$$
[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
Actelion Java MolfileCreator 1.0

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.5498   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.0996   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.6224   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.6224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    2.9664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    3.7534   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    2.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    4.3104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    3.6202   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.0776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    1.5861   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    5.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    6.4414   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    7.2041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Molecule Name>
[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane

>  <INPUT>
DTXSID70897489

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897489

>  <PREFERRED_NAME>
[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane

>  <CASRN>
243139-60-8

>  <INCHIKEY>
YLTWQTPPDBTMJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
4,5-Anhydro-1,3-dideoxy-1,1,1-trifluoro-2-C-fluoro-2-O-(trifluoromethyl)pentitol

>  <SMILES>
FC(F)(F)OC(F)(CC1CO1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H5F7O2/c7-4(5(8,9)10,1-3-2-14-3)15-6(11,12)13/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F7O2

>  <AVERAGE_MASS>
242.093

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
26

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
242.017776542

>  <MOL_FILE>
MOL_FILE

$$$$
[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propyl]oxirane
Actelion Java MolfileCreator 1.0

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.4604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.9208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -1.7689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.9935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    2.3263   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.9870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.2908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    3.1744   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.1268   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.9805   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373    1.0783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    2.4232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    1.1510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12  8  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Molecule Name>
[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propyl]oxirane

>  <INPUT>
DTXSID80881238

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80881238

>  <PREFERRED_NAME>
[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propyl]oxirane

>  <CASRN>
74328-57-7

>  <INCHIKEY>
ZCSHSWXXDMBWOP-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propyl]oxirane

>  <SMILES>
FC(F)(F)C(F)(CC1CO1)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3-2-14-3/h3H,1-2H2

>  <MOLECULAR_FORMULA>
C6H5F7O

>  <AVERAGE_MASS>
226.094

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
25

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
226.022861922

>  <MOL_FILE>
MOL_FILE

$$$$
[2,7-Bis((perfluorohexyl)ethyl)-9H-fluoren-9-yl]methyl carbonochloridate
Actelion Java MolfileCreator 1.0

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -0.7006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    0.1126   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -2.1143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.8150   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -4.2287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -5.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -5.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -6.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -4.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -6.3555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -4.5790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -7.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -5.6424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -7.4440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -5.6424   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -7.0436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -5.2421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306   -7.0436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3823   -5.2421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -6.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4457   -6.2555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -5.8551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9846   -5.8551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -7.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -4.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -5.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3849   -7.2438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7344   -4.3163   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5234   -5.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677   -6.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -3.9159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -5.0544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9238   -6.8435   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2732   -3.9159   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0623   -5.0544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -6.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -3.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -4.6541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4626   -6.4431   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8120   -3.5156   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6011   -4.6541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451   -6.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -3.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -4.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0014   -6.0428   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3509   -3.1152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1399   -4.2537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338   -5.6424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -2.7149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   -3.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5403   -5.6424   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8897   -2.7149   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6788   -3.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -3.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225   -5.2421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720   -2.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2176   -3.4530   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0791   -5.2421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4286   -2.3145   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
  9 11  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
[2,7-Bis((perfluorohexyl)ethyl)-9H-fluoren-9-yl]methyl carbonochloridate

>  <INPUT>
DTXSID60584836

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60584836

>  <PREFERRED_NAME>
[2,7-Bis((perfluorohexyl)ethyl)-9H-fluoren-9-yl]methyl carbonochloridate

>  <CASRN>
932710-57-1

>  <INCHIKEY>
ZJELYAAWYLRRJI-UHFFFAOYSA-N

>  <IUPAC_NAME>
[2,7-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-9H-fluoren-9-yl]methyl carbonochloridate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC2=C(C=C1)C1=C(C=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C2COC(Cl)=O

>  <INCHI_STRING>
InChI=1S/C31H17ClF26O2/c32-19(59)60-11-18-16-9-12(5-7-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)55)1-3-14(16)15-4-2-13(10-17(15)18)6-8-21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)31(56,57)58/h1-4,9-10,18H,5-8,11H2

>  <MOLECULAR_FORMULA>
C31H17ClF26O2

>  <AVERAGE_MASS>
950.88

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
950.0501897

>  <MOL_FILE>
MOL_FILE

$$$$
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] Prop-2-enoate
Actelion Java MolfileCreator 1.0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.3818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.1889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    2.7637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.5286   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    3.8031   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    3.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    4.8426   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    3.3507   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    5.0260   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    5.1483   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    2.3479   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    4.3901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    3.1550   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    5.7719   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    5.2094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    4.5002   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    5.3195   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047    4.6102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    3.1672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398    5.4295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    4.7203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Molecule Name>
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] Prop-2-enoate

>  <INPUT>
DTXSID90379878

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90379878

>  <PREFERRED_NAME>
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] Prop-2-enoate

>  <CASRN>
86217-01-8

>  <INCHIKEY>
UXVXKXDSDYDRTQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl prop-2-enoate

>  <SMILES>
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CCOC(=O)C=C

>  <INCHI_STRING>
InChI=1S/C10H7F11O2/c1-2-5(22)23-4-3-6(11,12)8(14,15)7(13,9(16,17)18)10(19,20)21/h2H,1,3-4H2

>  <MOLECULAR_FORMULA>
C10H7F11O2

>  <AVERAGE_MASS>
368.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
22

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
368.027039258

>  <MOL_FILE>
MOL_FILE

$$$$
[3,4,6-triacetyloxy-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)oxan-2-yl]methyl Acetate
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.3924   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.2543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.6675   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    0.8516   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.1174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    2.2440   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.4028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.7032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -2.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.7734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    3.0956   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.4488   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    2.5432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -4.2234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.9218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.9218   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -4.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    3.9357   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    1.2889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    3.3948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -4.8793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -2.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -2.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -4.8793   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    4.2464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    4.7872   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733    2.1404   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -6.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -4.0277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.7262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -4.0277   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0313   -1.7262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -6.3293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -6.9852   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -6.9852   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -6.9852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -8.4352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -9.0912   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -9.0912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Molecule Name>
[3,4,6-triacetyloxy-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)oxan-2-yl]methyl Acetate

>  <INPUT>
DTXSID80401536

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80401536

>  <PREFERRED_NAME>
[3,4,6-triacetyloxy-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)oxan-2-yl]methyl Acetate

>  <CASRN>
480438-48-0

>  <INCHIKEY>
RHEYHPACKVZWRD-UHFFFAOYSA-N

>  <IUPAC_NAME>
1,3,4,6-Tetra-O-acetyl-2-O-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)hexopyranose

>  <SMILES>
CC(=O)OCC1OC(OC(C)=O)C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC(C)=O)C1OC(C)=O

>  <INCHI_STRING>
InChI=1S/C18H19F9O12S/c1-6(28)34-5-10-11(35-7(2)29)12(36-8(3)30)13(14(38-10)37-9(4)31)39-40(32,33)18(26,27)16(21,22)15(19,20)17(23,24)25/h10-14H,5H2,1-4H3

>  <MOLECULAR_FORMULA>
C18H19F9O12S

>  <AVERAGE_MASS>
630.38

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
630.045350693

>  <MOL_FILE>
MOL_FILE

$$$$
[3-(Heptadecafluorooctylsulfonylamino)propyl]dimethylamine N-oxide
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4198   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.5667   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.0734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.0734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.3464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.6401   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.1469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -1.0649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.2729   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.7136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    0.2203   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.2766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -1.1995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    1.7870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    0.2938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -2.2031   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402   -1.1261   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.8604   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8334    0.3672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.6365   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -2.1297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -3.6230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -1.0526   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069    1.9339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4001    0.4406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735   -0.9792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735    2.0073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9668    0.5141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0402   -0.9057   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0402    2.0808   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5335    0.5875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1002    0.6609   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069   -0.8323   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    2.1542   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
>  <Molecule Name>
[3-(Heptadecafluorooctylsulfonylamino)propyl]dimethylamine N-oxide

>  <INPUT>
DTXSID30700460

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30700460

>  <PREFERRED_NAME>
[3-(Heptadecafluorooctylsulfonylamino)propyl]dimethylamine N-oxide

>  <CASRN>
30295-51-3

>  <INCHIKEY>
NPRHMPPFGZNNJX-UHFFFAOYSA-N

>  <IUPAC_NAME>
3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxido

>  <SMILES>
CN(C)(=O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H13F17N2O3S/c1-32(2,33)5-3-4-31-36(34,35)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3

>  <MOLECULAR_FORMULA>
C13H13F17N2O3S

>  <AVERAGE_MASS>
600.29

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
600.037542232

>  <MOL_FILE>
MOL_FILE

$$$$
[3-(Heptafluoropropoxy)propyl](trimethoxy)silane
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.6880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.3398   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.1949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    0.7725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -2.0881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    2.6796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.1225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    2.3175   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    3.1020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    4.6470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    5.4195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    6.7593   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    4.2245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    6.2040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    7.5438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2885    5.0091   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438    6.9886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    7.7611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    8.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    5.7937   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Molecule Name>
[3-(Heptafluoropropoxy)propyl](trimethoxy)silane

>  <INPUT>
DTXSID40896747

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896747

>  <PREFERRED_NAME>
[3-(Heptafluoropropoxy)propyl](trimethoxy)silane

>  <CASRN>
903890-42-6

>  <INCHIKEY>
WTRLQPBTOQFOEJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
[3-(Heptafluoropropoxy)propyl](trimethoxy)silane

>  <SMILES>
CO[Si](CCCOC(F)(F)C(F)(F)C(F)(F)F)(OC)OC

>  <INCHI_STRING>
InChI=1S/C9H15F7O4Si/c1-17-21(18-2,19-3)6-4-5-20-9(15,16)7(10,11)8(12,13)14/h4-6H2,1-3H3

>  <MOLECULAR_FORMULA>
C9H15F7O4Si

>  <AVERAGE_MASS>
348.289

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
348.062782639

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]methanol
Actelion Java MolfileCreator 1.0

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.0719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.3185   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.6061   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.1438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2465   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    1.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.2157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    2.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    2.4571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.2877   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    1.7500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.1746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    3.9913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    3.9913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    4.7704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    6.3046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    7.0837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]methanol

>  <INPUT>
DTXSID80896322

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80896322

>  <PREFERRED_NAME>
[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]methanol

>  <CASRN>
1137162-24-3

>  <INCHIKEY>
GKVZAWSAJJIQMI-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]methanol

>  <SMILES>
OCC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H7F7O/c11-8(9(12,13)14,10(15,16)17)7-3-1-6(5-18)2-4-7/h1-4,18H,5H2

>  <MOLECULAR_FORMULA>
C10H7F7O

>  <AVERAGE_MASS>
276.154

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
276.038511986

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phenyl]methanol
Actelion Java MolfileCreator 1.0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -1.3792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.8336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.8336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -4.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -5.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -5.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -5.7425   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.2722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -7.9994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -9.4538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349  -10.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018  -10.1685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101  -11.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771  -11.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688  -12.3501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440  -13.8046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358  -14.5192   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phenyl]methanol

>  <INPUT>
DTXSID90583372

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90583372

>  <PREFERRED_NAME>
[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phenyl]methanol

>  <CASRN>
892154-66-4

>  <INCHIKEY>
RCEZZFWALYXONB-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phenyl]methanol

>  <SMILES>
OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-5-8-1-3-9(7-23)4-2-8/h1-4,23H,5-7H2

>  <MOLECULAR_FORMULA>
C13H11F9O

>  <AVERAGE_MASS>
354.216

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
354.066618441

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl] diphenylphosphine
Actelion Java MolfileCreator 1.0

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.4408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    0.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -2.1612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    2.3848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -3.6020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -3.6020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    0.8819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    3.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    3.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.8819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -4.3100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    2.4717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    2.4717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -5.7508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -6.4587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -7.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -7.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -7.8250   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -9.3403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -9.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -9.2658   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749  -10.7811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647  -10.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341  -10.7066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494  -12.2219   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393  -12.1474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086  -12.1474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239  -13.6627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138  -13.5882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831  -13.5882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985  -15.1035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883  -15.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577  -15.0290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730  -16.5443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628  -16.4698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322  -16.4698   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475  -17.9851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220  -19.4259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373  -17.9106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067  -17.9106   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl] diphenylphosphine

>  <INPUT>
DTXSID80465315

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80465315

>  <PREFERRED_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl] diphenylphosphine

>  <CASRN>
462996-04-9

>  <INCHIKEY>
UPXCRVHPPXSSDG-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)phosphane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C28H18F17P/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)16-15-17-11-13-20(14-12-17)46(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2

>  <MOLECULAR_FORMULA>
C28H18F17P

>  <AVERAGE_MASS>
708.399

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
708.087466349

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol
Actelion Java MolfileCreator 1.0

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5512   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    1.6239   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    3.1024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    3.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.1752   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    4.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    4.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    4.7264   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    6.2049   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    6.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    6.2776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    7.7561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    7.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    7.8288   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    9.3073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    9.3801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    9.3801   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   10.8586   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   10.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   10.9313   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   12.4098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   12.4825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   12.4825   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   13.9610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   14.7488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   16.3000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   17.0877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   17.0877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   18.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   18.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   19.4145   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   20.9658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   21.0385   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   22.5170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   21.0385   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   23.3047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   23.3047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   19.8387   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   22.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   24.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   24.8559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   19.9114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   22.4564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   25.6437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   21.2566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  2  0  0  0  0
 44 47  2  0  0  0  0
 32 33  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol

>  <INPUT>
DTXSID80584838

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80584838

>  <PREFERRED_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol

>  <CASRN>
649561-66-0

>  <INCHIKEY>
ONXVYKQEANDRAX-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol

>  <SMILES>
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C29H19F17O/c30-21(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)16-15-17-11-13-20(14-12-17)22(47,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,47H,15-16H2

>  <MOLECULAR_FORMULA>
C29H19F17O

>  <AVERAGE_MASS>
706.443

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
706.116444003

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol
Actelion Java MolfileCreator 1.0

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.6230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.1007   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    3.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    3.1734   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    4.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    4.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    4.7238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    6.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    6.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    6.2741   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    7.7518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    7.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    7.8245   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    9.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    9.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    9.3748   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   10.8525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   10.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   10.9252   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   12.4029   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   12.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   12.4755   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   13.9532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   14.7405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   16.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   17.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   17.0782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   18.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   18.6285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   19.4158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   20.9662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   21.0389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   21.0389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   22.5165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   19.8398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   22.3833   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   23.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   23.3038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   19.9124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   22.4560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   24.8542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   24.8542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   21.2569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   25.6415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   21.3295   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   27.1918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   22.6740   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   27.9791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  2  0  0  0  0
 44 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 32 33  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol

>  <INPUT>
DTXSID10584841

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10584841

>  <PREFERRED_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol

>  <CASRN>
865758-47-0

>  <INCHIKEY>
WKTBNLMPYCYJER-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol

>  <SMILES>
COC1=CC=C(C=C1)C(O)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1

>  <INCHI_STRING>
InChI=1S/C31H23F17O3/c1-50-21-11-7-19(8-12-21)24(49,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h3-14,49H,15-16H2,1-2H3

>  <MOLECULAR_FORMULA>
C31H23F17O3

>  <AVERAGE_MASS>
766.495

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
766.137573372

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanol
Actelion Java MolfileCreator 1.0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -5.7360   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2639   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268  -10.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291  -10.0943   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011  -11.6222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516  -11.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042  -11.5471   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763  -13.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664  -13.7889   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416  -15.2416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317  -15.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017  -15.9555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069  -17.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769  -17.4083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670  -18.1221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422  -19.5749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323  -20.2888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanol

>  <INPUT>
DTXSID60583425

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60583425

>  <PREFERRED_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanol

>  <CASRN>
356055-77-1

>  <INCHIKEY>
CQOQAOKSHAECHG-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]methanol

>  <SMILES>
OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C17H11F17O/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4,35H,5-7H2

>  <MOLECULAR_FORMULA>
C17H11F17O

>  <AVERAGE_MASS>
554.247

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
23

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.053843745

>  <MOL_FILE>
MOL_FILE

$$$$
[4-(Heptadecafluorooctyl)phenyl]methanol
Actelion Java MolfileCreator 1.0

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.3776   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.8304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -4.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -4.2832   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8111   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -5.7359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -7.2638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -7.1887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -8.7166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -8.6415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260  -10.1694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268  -10.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291  -10.0942   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011  -11.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516  -11.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042  -11.5470   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763  -13.0749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664  -13.7888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636  -13.7888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416  -15.2415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884  -15.2415   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017  -15.9679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769  -17.4207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670  -18.1471   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Molecule Name>
[4-(Heptadecafluorooctyl)phenyl]methanol

>  <INPUT>
DTXSID30724661

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30724661

>  <PREFERRED_NAME>
[4-(Heptadecafluorooctyl)phenyl]methanol

>  <CASRN>
163114-33-8

>  <INCHIKEY>
XSCXGBGLEZMUEH-UHFFFAOYSA-N

>  <IUPAC_NAME>
[4-(Heptadecafluorooctyl)phenyl]methanol

>  <SMILES>
OCC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H7F17O/c16-8(17,7-3-1-6(5-33)2-4-7)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,33H,5H2

>  <MOLECULAR_FORMULA>
C15H7F17O

>  <AVERAGE_MASS>
526.193

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
11

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
526.022543616

>  <MOL_FILE>
MOL_FILE

$$$$
[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]methanesulfonic acid
Actelion Java MolfileCreator 1.0

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.2169   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    1.3644   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.7990   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -0.7129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.0983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    2.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -1.9298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.6515   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -1.4135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.8973   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    3.1712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.6304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0492   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -2.1141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.3196   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    2.2616   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    1.6962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   -0.7498   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.3310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.8148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -1.4504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.0316   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -3.5154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208   -2.1510   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089   -4.7322   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -4.2160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9728   -2.8516   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855   -5.4329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -4.9166   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3495   -3.5523   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8499   -6.1335   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149   -5.6295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2792   -6.3301   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7138   -4.2652   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2143   -6.8464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Molecule Name>
[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]methanesulfonic acid

>  <INPUT>
DTXSID60730715

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID60730715

>  <PREFERRED_NAME>
[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]methanesulfonic acid

>  <CASRN>
94196-26-6

>  <INCHIKEY>
KRTQFEXYGLHZDD-UHFFFAOYSA-N

>  <IUPAC_NAME>
[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)amino]methanesulfonic acid

>  <SMILES>
CCN(CS(O)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H8F17NO5S2/c1-2-29(3-35(30,31)32)36(33,34)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2-3H2,1H3,(H,30,31,32)

>  <MOLECULAR_FORMULA>
C11H8F17NO5S2

>  <AVERAGE_MASS>
621.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
620.957243481

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.4415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.1335   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.0862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.4272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.5155   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    1.4908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.1725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -3.5607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -1.6017   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    1.4046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -0.2587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -3.3266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -4.8668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -1.6880   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.3183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.3450   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.7742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -4.4602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -6.0003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -1.7742   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    1.2321   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8854   -0.4312   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -5.7662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Molecule Name>
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID20897050

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20897050

>  <PREFERRED_NAME>
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-40-1

>  <INCHIKEY>
SKRZJWSQDLAOAY-WDTQFDANSA-N

>  <IUPAC_NAME>
(S~1~S)-1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(E)-(2-fluorophenyl)methylidene]butane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(F)C=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F10NOS/c12-7-4-2-1-3-6(7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1

>  <MOLECULAR_FORMULA>
C11H5F10NOS

>  <AVERAGE_MASS>
389.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.993216589

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687    1.4466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -1.1375   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.0865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -2.4357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.5208   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.4961   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.1731   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.5732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.6073   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.4095   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -0.2596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -3.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -4.8838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -1.6939   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    1.3230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -0.3462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -4.4758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -6.0213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -1.7804   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.2364   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130   -0.4327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   -4.2409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -5.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Molecule Name>
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID50897048

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897048

>  <PREFERRED_NAME>
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-41-2

>  <INCHIKEY>
YFLVIEFTGMOWIU-WDTQFDANSA-N

>  <IUPAC_NAME>
(S~1~S)-1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(E)-(3-fluorophenyl)methylidene]butane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(F)=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H5F10NOS/c12-7-3-1-2-6(4-7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1

>  <MOLECULAR_FORMULA>
C11H5F10NOS

>  <AVERAGE_MASS>
389.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
388.993216589

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-(4-chlorophenyl)methyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    1.2362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.6389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    1.1530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    2.3892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    3.7919   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    5.0281   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    6.4189   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    7.6551   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    9.0458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    7.5719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798    6.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    9.0934   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0845    7.4887   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    6.1098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    9.0102   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060    7.4055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5228    6.0266   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8319    8.9270   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275    7.3223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443    5.9434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3534    8.8438   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6490    7.2390   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Molecule Name>
[N(E),S(S)]-N-(4-chlorophenyl)methyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID90897047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90897047

>  <PREFERRED_NAME>
[N(E),S(S)]-N-(4-chlorophenyl)methyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-35-4

>  <INCHIKEY>
MGQRMTIVHOQHJI-WDTQFDANSA-N

>  <IUPAC_NAME>
(S~1~S)-N-[(E)-(4-Chlorophenyl)methylidene]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(Cl)C=C1

>  <INCHI_STRING>
InChI=1S/C11H5ClF9NOS/c12-7-3-1-6(2-4-7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1

>  <MOLECULAR_FORMULA>
C11H5ClF9NOS

>  <AVERAGE_MASS>
405.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
404.9636661

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.3778   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.2288   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.0745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -2.4576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -1.3653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    1.6632   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.1489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -3.6864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.2909   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    1.7377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663    0.2234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -4.9153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -3.6120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.2164   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    1.8122   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    0.2979   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -6.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -4.8408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295   -1.1419   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295    1.8867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    0.3724   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -6.0696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -7.2984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Molecule Name>
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID70897025

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID70897025

>  <PREFERRED_NAME>
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-39-8

>  <INCHIKEY>
BJMMKNXYPAYRHL-SNWFQCDXSA-N

>  <IUPAC_NAME>
(S~1~S)-1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(E)-(4-methylphenyl)methylidene]butane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C)C=C1

>  <INCHI_STRING>
InChI=1S/C12H8F9NOS/c1-7-2-4-8(5-3-7)6-22-24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H3/b22-6+/t24-/m0/s1

>  <MOLECULAR_FORMULA>
C12H8F9NOS

>  <AVERAGE_MASS>
385.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
385.018288523

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-(4-nitrophenyl)methyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4526   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.1422   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.0869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -2.4458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5271   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    1.5023   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.1738   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -3.5880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -1.6140   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    1.4153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.2607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -3.3521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -4.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.7009   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    1.3284   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -0.3476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -4.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -6.0463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.7878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    1.2415   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458   -0.4345   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -5.8104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -6.9526   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -6.7167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -8.3927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 23  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
>  <Molecule Name>
[N(E),S(S)]-N-(4-nitrophenyl)methyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID80897051

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897051

>  <PREFERRED_NAME>
[N(E),S(S)]-N-(4-nitrophenyl)methyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-37-6

>  <INCHIKEY>
GYLVKWUPZMTHBJ-UZCWWPNHSA-N

>  <IUPAC_NAME>
(S~1~S)-1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(E)-(4-nitrophenyl)methylidene]butane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C11H5F9N2O3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)26(25)21-5-6-1-3-7(4-2-6)22(23)24/h1-5H/b21-5+/t26-/m0/s1

>  <MOLECULAR_FORMULA>
C11H5F9N2O3S

>  <AVERAGE_MASS>
416.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
415.98771667

>  <MOL_FILE>
MOL_FILE

$$$$
[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
Actelion Java MolfileCreator 1.0

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.3748   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.2261   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.0743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -2.4523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -1.3624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.6596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.1486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -3.6784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.2881   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.7339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.2229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -4.9045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -3.6041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -1.2138   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    1.8082   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.2972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -6.1307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -4.8302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -1.1394   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    1.8826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9265    0.3716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -6.0564   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Molecule Name>
[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide

>  <INPUT>
DTXSID10897024

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10897024

>  <PREFERRED_NAME>
[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide

>  <CASRN>
1612778-34-3

>  <INCHIKEY>
IPFAAVDLIDTUNL-JZLKGKFRSA-N

>  <IUPAC_NAME>
(S~1~S)-1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(E)-phenylmethylidene]butane-1-sulfinamide

>  <SMILES>
[H]\C(=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H6F9NOS/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(22)21-6-7-4-2-1-3-5-7/h1-6H/b21-6+/t23-/m0/s1

>  <MOLECULAR_FORMULA>
C11H6F9NOS

>  <AVERAGE_MASS>
371.22

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
371.002638458

>  <MOL_FILE>
MOL_FILE

$$$$
[N-Methylperfluorohexane-1-sulfonamide]ethyl acrylate
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2197   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.3676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.7885   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    2.3655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -1.9220   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.6653   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.4168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.8747   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -2.6366   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.0493   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -2.1314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.1602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -3.3511   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -0.7639   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -2.8460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.9610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -4.0657   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -1.4784   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -3.5606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    2.5380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3183    0.2464   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -4.7803   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -2.1930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -4.2752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5729   -4.9898   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908   -5.4949   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062   -2.9076   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Molecule Name>
[N-Methylperfluorohexane-1-sulfonamide]ethyl acrylate

>  <INPUT>
DTXSID7070509

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID7070509

>  <PREFERRED_NAME>
[N-Methylperfluorohexane-1-sulfonamide]ethyl acrylate

>  <CASRN>
67584-57-0

>  <INCHIKEY>
HLKZFXXWGVPYAY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)amino]ethyl prop-2-enoate

>  <SMILES>
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12H10F13NO4S/c1-3-6(27)30-5-4-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3

>  <MOLECULAR_FORMULA>
C12H10F13NO4S

>  <AVERAGE_MASS>
511.25

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
15

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
511.012295099

>  <MOL_FILE>
MOL_FILE

$$$$
[S-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-)sulfonimidoyl]benzene
Actelion Java MolfileCreator 1.0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    0.0736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.0736   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -2.1233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    1.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    1.6447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    3.1421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -3.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -3.5471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    3.2157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    3.2157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    4.7131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -4.2467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    4.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    4.7867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    6.2841   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    7.8552   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    6.3578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    6.3578   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
[S-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-)sulfonimidoyl]benzene

>  <INPUT>
DTXSID90896050

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID90896050

>  <PREFERRED_NAME>
[S-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-)sulfonimidoyl]benzene

>  <CASRN>
1335014-68-0

>  <INCHIKEY>
WXTMTRJFJBQPJW-UHFFFAOYSA-N

>  <IUPAC_NAME>
[S-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-)sulfonimidoyl]benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=N)(=O)C1=CC=CC=C1

>  <INCHI_STRING>
InChI=1/C10H6F9NOS/c11-7(12,9(15,16)17)8(13,14)10(18,19)22(20,21)6-4-2-1-3-5-6/h1-5,20H

>  <MOLECULAR_FORMULA>
C10H6F9NOS

>  <AVERAGE_MASS>
359.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
359.002638458

>  <MOL_FILE>
MOL_FILE

$$$$
[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate
Actelion Java MolfileCreator 1.0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.4489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -1.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.3739   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8977   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.8228   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -4.3466   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -4.2717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -4.2717   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -5.7955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -5.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -5.7205   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -7.2443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -7.1694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -7.1694   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -8.6932   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -8.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -8.6183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246  -10.1421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243  -10.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233  -10.0671   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995  -11.5910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493  -11.5160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983  -11.5160   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745  -13.0398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621  -13.7518   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609  -13.7518   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358  -15.2006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223  -15.9126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972  -17.3614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836  -18.0734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700  -18.7853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717  -19.3099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955  -16.6870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450  -20.2342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084  -20.9461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314  -20.9461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2  32   1  38  -1
M  END
>  <Molecule Name>
[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate

>  <INPUT>
DTXSID20892949

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20892949

>  <PREFERRED_NAME>
[{3-[(Perfluorononanoyl)amino]propyl}(dimethyl)ammonio]acetate

>  <CASRN>
77958-18-0

>  <INCHIKEY>
BVWINCKFYGZCTM-UHFFFAOYSA-N

>  <IUPAC_NAME>
[{3-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)amino]propyl}(dimethyl)azaniumyl]acetate

>  <SMILES>
C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)

>  <MOLECULAR_FORMULA>
C16H15F17N2O3

>  <AVERAGE_MASS>
606.28

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
606.081121122

>  <MOL_FILE>
MOL_FILE

$$$$
alpha-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)aziridine-1-ethanol
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.7273   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.1819   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -1.4421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.0878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.9029   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.6929   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -0.6395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -1.8810   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.1756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.3167   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    1.5675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -0.5517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -1.6176   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -1.4922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    0.2633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    1.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756    1.7806   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   -0.4640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   -1.5298   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8813   -1.2414   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    0.3511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    1.6302   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    1.4922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -0.3762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143    0.4389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3265    2.0440   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557   -0.2884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971    0.5267   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517    0.6019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119    1.9186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Molecule Name>
alpha-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)aziridine-1-ethanol

>  <INPUT>
DTXSID40881158

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40881158

>  <PREFERRED_NAME>
alpha-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)aziridine-1-ethanol

>  <CASRN>
94159-85-0

>  <INCHIKEY>
SONGXJCUEWDGMO-UHFFFAOYSA-N

>  <IUPAC_NAME>
1-(Aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

>  <SMILES>
OC(CN1CC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2

>  <MOLECULAR_FORMULA>
C13H10F17NO

>  <AVERAGE_MASS>
519.202

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
10

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
519.049092717

>  <MOL_FILE>
MOL_FILE

$$$$
bis((Perfluorobutyl)ethyl) carbonate
Actelion Java MolfileCreator 1.0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.0742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.3596   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.6563   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -1.2855   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    1.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.2225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.2113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.8046   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    0.2966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.1371   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.8788   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    0.3708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    1.7428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    1.8170   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    3.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    4.5609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4456    3.2631   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502    4.6351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5839    4.7093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2885    6.0813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5121    5.3767   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9165    6.8847   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    7.4532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    6.7487   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6210    8.2567   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6976    8.8252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9212    8.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3256    9.6287   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4021   10.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6258    9.4927   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301   11.0006   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1066   11.5692   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Molecule Name>
bis((Perfluorobutyl)ethyl) carbonate

>  <INPUT>
DTXSID80897511

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80897511

>  <PREFERRED_NAME>
bis((Perfluorobutyl)ethyl) carbonate

>  <CASRN>
1132677-78-1

>  <INCHIKEY>
UBGPASCOGXQXLD-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2

>  <MOLECULAR_FORMULA>
C13H8F18O3

>  <AVERAGE_MASS>
554.175

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
554.018601052

>  <MOL_FILE>
MOL_FILE

$$$$
bis((Perfluoropropyl)methyl) phosphorochloridoate
Actelion Java MolfileCreator 1.0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    1.3522   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    2.7045   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    0.6515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    2.1513   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.7745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    3.7248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -1.4875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    4.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -2.6922   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -0.1229   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -2.2005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.8761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    3.3068   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    5.3229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.8359   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -3.4175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310   -2.9135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    6.6875   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    4.1059   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    6.1220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -4.1305   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -1.5489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955   -3.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    4.9050   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    7.4865   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    6.9210   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Molecule Name>
bis((Perfluoropropyl)methyl) phosphorochloridoate

>  <INPUT>
DTXSID10896991

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896991

>  <PREFERRED_NAME>
bis((Perfluoropropyl)methyl) phosphorochloridoate

>  <CASRN>
6780-81-0

>  <INCHIKEY>
BBXKVTNUHGNTHE-UHFFFAOYSA-N

>  <IUPAC_NAME>
Bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphorochloridate

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)COP(Cl)(=O)OCC(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H4ClF14O3P/c9-27(24,25-1-3(10,11)5(14,15)7(18,19)20)26-2-4(12,13)6(16,17)8(21,22)23/h1-2H2

>  <MOLECULAR_FORMULA>
C8H4ClF14O3P

>  <AVERAGE_MASS>
480.52

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
479.936303

>  <MOL_FILE>
MOL_FILE

$$$$
bis(2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-1-oxopropyl)peroxide
Actelion Java MolfileCreator 1.0

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.6964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.8675   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.9060   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.6024   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -2.0892   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.0367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -3.5065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.3195   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704    0.0367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -4.9238   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -3.4332   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -3.4332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523    1.3928   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -4.8505   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.8693   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2696   -3.3599   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    2.7490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8335   -3.2866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -4.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.7960   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    2.8223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    4.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    3.4088   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    4.8871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    5.1193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    6.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3326    6.1334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    6.6587   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1493    4.0685   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    7.8194   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    7.5506   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    5.9012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    7.3674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    4.5817   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    5.4492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    4.9971   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    6.9153   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    4.1296   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Molecule Name>
bis(2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-1-oxopropyl)peroxide

>  <INPUT>
DTXSID00437731

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00437731

>  <PREFERRED_NAME>
bis(2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-1-oxopropyl)peroxide

>  <CASRN>
56347-79-6

>  <INCHIKEY>
UHASMEVRHWRZKF-UHFFFAOYSA-N

>  <IUPAC_NAME>
N/A

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C12F22O6/c13-3(7(19,20)21,39-11(31,32)5(15,16)9(25,26)27)1(35)37-38-2(36)4(14,8(22,23)24)40-12(33,34)6(17,18)10(28,29)30

>  <MOLECULAR_FORMULA>
C12F22O6

>  <AVERAGE_MASS>
658.091

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
657.934357306

>  <MOL_FILE>
MOL_FILE

$$$$
bis(Perfluorobutylsulfonyl)methylenephenyliodine
Actelion Java MolfileCreator 1.0

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.2265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    1.3752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -2.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1522   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4496   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.7504   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -3.6796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -2.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    3.0354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.0124   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    1.5239   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    2.0442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    3.5557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    4.1257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -3.6053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    3.1097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.0867   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    1.5982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    3.4195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    4.9310   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    5.5009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    3.1841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.1611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    1.6726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    4.7823   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    6.3062   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    6.8761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    3.2584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.2354   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920    1.7469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    6.1699   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    7.6814   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    8.2513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    3.3327   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    0.3097   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    1.8212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    7.5451   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    9.0566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    9.6265   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Molecule Name>
bis(Perfluorobutylsulfonyl)methylenephenyliodine

>  <INPUT>
DTXSID50897467

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50897467

>  <PREFERRED_NAME>
bis(Perfluorobutylsulfonyl)methylenephenyliodine

>  <CASRN>
681477-42-9

>  <INCHIKEY>
JSICGBRQXBLHDU-UHFFFAOYSA-N

>  <IUPAC_NAME>
[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)methylidene](phenyl)-lambda~3~-iodane

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(=[I]C1=CC=CC=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C15H5F18IO4S2/c16-8(17,12(24,25)26)10(20,21)14(30,31)39(35,36)7(34-6-4-2-1-3-5-6)40(37,38)15(32,33)11(22,23)9(18,19)13(27,28)29/h1-5H

>  <MOLECULAR_FORMULA>
C15H5F18IO4S2

>  <AVERAGE_MASS>
782.2

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
16

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
781.83865

>  <MOL_FILE>
MOL_FILE

$$$$
diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate
Actelion Java MolfileCreator 1.0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.2461   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.6660   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.3750   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    0.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.1289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    2.7500   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.1289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.5371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.1250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.9238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2989   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.3223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.7188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    3.0938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    0.4727   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    2.5137   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    3.8887   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.2676   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    3.3086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    4.6836   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    2.0625   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    4.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    5.4786   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995    2.8574   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688    4.8985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456    3.6524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739    6.2735   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2150    5.6934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810    4.4473   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200    7.0684   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611    6.4883   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7072    7.2833   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1378    5.2422   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6661    7.8634   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Molecule Name>
diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate

>  <INPUT>
DTXSID00479232

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID00479232

>  <PREFERRED_NAME>
diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate

>  <CASRN>
90146-96-6

>  <INCHIKEY>
GYIWCCQPZCEECI-UHFFFAOYSA-N

>  <IUPAC_NAME>
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

>  <SMILES>
CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC

>  <INCHI_STRING>
InChI=1S/C14H14F17O3P/c1-3-33-35(32,34-4-2)6-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C14H14F17O3P

>  <AVERAGE_MASS>
584.21

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.04091008

>  <MOL_FILE>
MOL_FILE

$$$$
heptafluorobutanoyl bromide
Actelion Java MolfileCreator 1.0

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.7871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.3371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.4289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.1141   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.6055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.7387   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.8043   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -1.3078   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.9981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    0.0363   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -2.5067   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Molecule Name>
heptafluorobutanoyl bromide

>  <INPUT>
DTXSID80379261

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379261

>  <PREFERRED_NAME>
heptafluorobutanoyl bromide

>  <CASRN>
375-13-3

>  <INCHIKEY>
PJYLUIOQPJDGIG-UHFFFAOYSA-N

>  <IUPAC_NAME>
Heptafluorobutanoyl bromide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(Br)=O

>  <INCHI_STRING>
InChI=1S/C4BrF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12

>  <MOLECULAR_FORMULA>
C4BrF7O

>  <AVERAGE_MASS>
276.936

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
30

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
275.902075

>  <MOL_FILE>
MOL_FILE

$$$$
methyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amine
Actelion Java MolfileCreator 1.0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.6531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.8750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.6952   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.0421   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -2.5280   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.9698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.6215   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -3.1917   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -2.6229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727   -1.2746   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -3.8447   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -3.2865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0898   -2.5070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4381   -3.1601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7863   -2.3806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1346   -3.0337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4829   -2.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8312   -2.9178   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1795   -2.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Molecule Name>
methyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amine

>  <INPUT>
DTXSID20477472

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20477472

>  <PREFERRED_NAME>
methyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amine

>  <CASRN>
228569-98-0

>  <INCHIKEY>
JHHFZIKMVTVDED-UHFFFAOYSA-N

>  <IUPAC_NAME>
7,7,8,8,9,9,10,10,10-Nonafluoro-N-methyldecan-1-amine

>  <SMILES>
CNCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C11H16F9N/c1-21-7-5-3-2-4-6-8(12,13)9(14,15)10(16,17)11(18,19)20/h21H,2-7H2,1H3

>  <MOLECULAR_FORMULA>
C11H16F9N

>  <AVERAGE_MASS>
333.242

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
9

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
333.113902986

>  <MOL_FILE>
MOL_FILE

$$$$
n-(2-chloroethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
Actelion Java MolfileCreator 1.0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.6999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    0.0845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -0.6154   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.1689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.7136   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -0.5310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818    0.8085   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -1.7256   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369   -1.2188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8213    0.1207   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491   -2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3764   -1.9187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7159   -2.6066   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1608   -0.5792   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6885   -3.1134   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Molecule Name>
n-(2-chloroethyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <INPUT>
DTXSID30292734

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30292734

>  <PREFERRED_NAME>
n-(2-chloroethyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <CASRN>
4314-29-8

>  <INCHIKEY>
ORSKKCUOGCUQSI-UHFFFAOYSA-N

>  <IUPAC_NAME>
N-(2-Chloroethyl)-2,2,3,3,4,4,4-heptafluorobutanamide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCl

>  <INCHI_STRING>
InChI=1S/C6H5ClF7NO/c7-1-2-15-3(16)4(8,9)5(10,11)6(12,13)14/h1-2H2,(H,15,16)

>  <MOLECULAR_FORMULA>
C6H5ClF7NO

>  <AVERAGE_MASS>
275.55

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
13

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
274.9947886

>  <MOL_FILE>
MOL_FILE

$$$$
nonadecafluorodecanamide
Actelion Java MolfileCreator 1.0

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1896   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.4230   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.6174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    2.9983   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.3857   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.4260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.8070   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    1.1944   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    3.2347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    4.6157   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    2.0030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    4.0434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    5.4244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    2.8117   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    4.8521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    6.2330   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    3.6204   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217    5.6607   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    4.4291   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    7.0417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    6.4694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750    5.2377   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447    7.8504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    7.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067    6.0464   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764    8.6591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168    8.0868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2421    9.6792   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5484    7.3652   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Molecule Name>
nonadecafluorodecanamide

>  <INPUT>
DTXSID30382068

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30382068

>  <PREFERRED_NAME>
nonadecafluorodecanamide

>  <CASRN>
307-40-4

>  <INCHIKEY>
ZNCMYBRWOIPANY-UHFFFAOYSA-N

>  <IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanamide

>  <SMILES>
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C10H2F19NO/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H2,30,31)

>  <MOLECULAR_FORMULA>
C10H2F19NO

>  <AVERAGE_MASS>
513.102

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
32

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
512.983298785

>  <MOL_FILE>
MOL_FILE

$$$$
p-((Perfluoro-4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)-N-(3-(triethoxysilyl)propyl)benzenesulfonamide
Actelion Java MolfileCreator 1.0

 53 53  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.5846   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.3893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    3.9739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -3.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -3.5777   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    4.7786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    6.3632   -0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -5.7194   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    6.4374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    6.4374   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    7.9478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -6.4251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    7.8116   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    5.2118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    8.7524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -7.8611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -5.6328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    7.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.2861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   10.3370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -8.3191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -8.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -4.8281   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -4.2586   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -6.0908   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -6.8336   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -9.6561   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -8.7772   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -7.5268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -9.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -9.1981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -6.3136   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -6.4993   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -8.4058   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809  -11.0303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -8.7524   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645  -11.1912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -7.7125   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076  -10.6341   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -9.6561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387  -10.3866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389  -11.8969   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692  -12.4168   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -8.1706   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122  -10.9932   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559  -10.1142   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  3  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Molecule Name>
p-((Perfluoro-4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)-N-(3-(triethoxysilyl)propyl)benzenesulfonamide

>  <INPUT>
DTXSID40880449

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40880449

>  <PREFERRED_NAME>
p-((Perfluoro-4-ethyl-3,4-dimethylhex-2-en-2-yl)oxy)-N-(3-(triethoxysilyl)propyl)benzenesulfonamide

>  <CASRN>
52026-59-2

>  <INCHIKEY>
APCMQGJPMGNODQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-{[1,1,1,5,5,6,6,6-Octafluoro-4-(pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxy}-N-[3-(triethoxysilyl)propyl]benzene-1-sulfonamide

>  <SMILES>
[H]N(CCC[Si](OCC)(OCC)OCC)S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C25H26F19NO6SSi/c1-4-48-53(49-5-2,50-6-3)13-7-12-45-52(46,47)15-10-8-14(9-11-15)51-17(20(29,30)31)16(19(26,27)28)18(23(36,37)38,21(32,33)24(39,40)41)22(34,35)25(42,43)44/h8-11,45H,4-7,12-13H2,1-3H3

>  <MOLECULAR_FORMULA>
C25H26F19NO6SSi

>  <AVERAGE_MASS>
857.6

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
8

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
857.094670367

>  <MOL_FILE>
MOL_FILE

$$$$
p-(Pentadecafluoroheptyl)benzenesulphonyl chloride
Actelion Java MolfileCreator 1.0

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.5417   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.6140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.6140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    3.0835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    3.8664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    3.8664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    5.4081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    5.4081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    6.1790   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    7.7207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    7.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    7.7930   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    9.2624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    9.3347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    9.3347   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   10.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   10.8764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   10.8764   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   12.3459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   12.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   12.4182   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   13.8876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   13.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   13.9599   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   15.4294   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   15.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   15.5016   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   16.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   18.5128   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   17.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   17.0434   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Molecule Name>
p-(Pentadecafluoroheptyl)benzenesulphonyl chloride

>  <INPUT>
DTXSID30180102

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID30180102

>  <PREFERRED_NAME>
p-(Pentadecafluoroheptyl)benzenesulphonyl chloride

>  <CASRN>
25444-35-3

>  <INCHIKEY>
PPKJGFABEANLHW-UHFFFAOYSA-N

>  <IUPAC_NAME>
4-(Pentadecafluoroheptyl)benzene-1-sulfonyl chloride

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)S(Cl)(=O)=O

>  <INCHI_STRING>
InChI=1S/C13H4ClF15O2S/c14-32(30,31)6-3-1-5(2-4-6)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h1-4H

>  <MOLECULAR_FORMULA>
C13H4ClF15O2S

>  <AVERAGE_MASS>
544.66

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
543.9381007

>  <MOL_FILE>
MOL_FILE

$$$$
tert-Butyl (4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
Actelion Java MolfileCreator 1.0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.4246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -2.0804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.2437   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.2437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.8995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -2.4761   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.1244   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.4070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -3.3241   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -1.0628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -1.6395   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.9611   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.4297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083   -1.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -0.8028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    1.7978   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    1.2663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -2.3631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -2.9510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -0.3505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    2.1030   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.0339   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    2.6344   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Molecule Name>
tert-Butyl (4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate

>  <INPUT>
DTXSID20896088

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896088

>  <PREFERRED_NAME>
tert-Butyl (4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate

>  <CASRN>
1301739-79-6

>  <INCHIKEY>
FAXXTHFQCHDQLQ-UHFFFAOYSA-N

>  <IUPAC_NAME>
tert-Butyl (4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate

>  <SMILES>
CC(C)(C)OC(=O)NCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24)

>  <MOLECULAR_FORMULA>
C12H15F9INO2

>  <AVERAGE_MASS>
503.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
6

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
503.00038

>  <MOL_FILE>
MOL_FILE

$$$$
tert-Butyl heptafluorobutaneperoxoate
Actelion Java MolfileCreator 1.0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    0.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.2040   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -0.4258   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.6280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    3.0180   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.3882   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    2.4419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    3.8320   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    1.2022   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    3.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    4.8588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    2.5296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    3.3436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    2.6173   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    1.9035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    4.0073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    1.3775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Molecule Name>
tert-Butyl heptafluorobutaneperoxoate

>  <INPUT>
DTXSID10757210

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10757210

>  <PREFERRED_NAME>
tert-Butyl heptafluorobutaneperoxoate

>  <CASRN>
91481-65-1

>  <INCHIKEY>
IEIUNVABWRASPD-UHFFFAOYSA-N

>  <IUPAC_NAME>
tert-Butyl heptafluorobutaneperoxoate

>  <SMILES>
CC(C)(C)OOC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O3/c1-5(2,3)18-17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3

>  <MOLECULAR_FORMULA>
C8H9F7O3

>  <AVERAGE_MASS>
286.146

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
286.043991291

>  <MOL_FILE>
MOL_FILE

$$$$
tert-Butyl heptafluorobutanoate
Actelion Java MolfileCreator 1.0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.3799   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8351   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.3656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -4.2904   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -5.8208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -6.5359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -6.5359   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -7.9911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -9.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -7.9158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -7.9158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Molecule Name>
tert-Butyl heptafluorobutanoate

>  <INPUT>
DTXSID40895593

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40895593

>  <PREFERRED_NAME>
tert-Butyl heptafluorobutanoate

>  <CASRN>
425-24-1

>  <INCHIKEY>
JPVACFHILHDRGX-UHFFFAOYSA-N

>  <IUPAC_NAME>
tert-Butyl heptafluorobutanoate

>  <SMILES>
CC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

>  <INCHI_STRING>
InChI=1S/C8H9F7O2/c1-5(2,3)17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3

>  <MOLECULAR_FORMULA>
C8H9F7O2

>  <AVERAGE_MASS>
270.147

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
12

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
270.049076671

>  <MOL_FILE>
MOL_FILE

$$$$
tridecafluoroheptanoyl bromide
Actelion Java MolfileCreator 1.0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.0947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.1935   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.5711   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.0474   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.4135   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.2049   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    1.8898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    3.2673   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    0.6489   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    2.7437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    4.1212   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    1.5028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    3.5975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    2.3566   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    4.9750   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864    4.4399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273    5.2824   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    3.1990   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439    5.8175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Molecule Name>
tridecafluoroheptanoyl bromide

>  <INPUT>
DTXSID80379827

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80379827

>  <PREFERRED_NAME>
tridecafluoroheptanoyl bromide

>  <CASRN>
159623-34-4

>  <INCHIKEY>
KQMDGCKMRBEXNN-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tridecafluoroheptanoyl bromide

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)=O

>  <INCHI_STRING>
InChI=1S/C7BrF13O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21

>  <MOLECULAR_FORMULA>
C7BrF13O

>  <AVERAGE_MASS>
426.959

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
425.892494

>  <MOL_FILE>
MOL_FILE

$$$$
tris((Perfluoropropyl)methyl) borate
Actelion Java MolfileCreator 1.0

 37 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.1730   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.6674   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.6674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    3.2476   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.2240   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    1.7420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    0.2986   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    3.3223   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    1.8167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    3.1979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    3.2725   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.0407   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    4.6537   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484    2.1153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    4.7284   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576    0.8959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    6.1095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895    1.7047   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    0.1866   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669   -0.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5019    5.3878   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    6.9183   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918    7.4907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    0.4728   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981   -1.0452   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6761   -1.5678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    6.7815   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    8.2995   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    8.8719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -2.2771   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080   -0.7590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3854   -2.7997   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    9.6807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    8.1502   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4352   10.2531   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Molecule Name>
tris((Perfluoropropyl)methyl) borate

>  <INPUT>
DTXSID20896967

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID20896967

>  <PREFERRED_NAME>
tris((Perfluoropropyl)methyl) borate

>  <CASRN>
755-53-3

>  <INCHIKEY>
XJNAPTARYFQVEU-UHFFFAOYSA-N

>  <IUPAC_NAME>
Tris(2,2,3,3,4,4,4-heptafluorobutyl) borate

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

>  <INCHI_STRING>
InChI=1S/C12H6BF21O3/c14-4(15,7(20,21)10(26,27)28)1-35-13(36-2-5(16,17)8(22,23)11(29,30)31)37-3-6(18,19)9(24,25)12(32,33)34/h1-3H2

>  <MOLECULAR_FORMULA>
C12H6BF21O3

>  <AVERAGE_MASS>
607.95

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
14

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
608.007465

>  <MOL_FILE>
MOL_FILE

$$$$
{3,4,5-Tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]phenyl}methanol
Actelion Java MolfileCreator 1.0

 59 59  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.7229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -1.4334   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.6606   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.9569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.1467   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.6798   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.1909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -2.3807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.9013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -4.4248   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -5.6588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -5.5840   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -6.8927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -8.1267   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -6.0826   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -7.6032   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -9.0491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -9.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -9.7595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -8.9494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560  -11.2054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -8.9494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615  -11.2054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483   -9.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221  -11.9159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -9.6598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379  -10.8938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -8.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319  -10.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969  -13.3617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940  -10.8938   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -8.2763   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381  -10.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066  -11.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154   -9.5601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804  -14.0722   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634  -11.8161   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -9.5601   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0989  -10.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061  -10.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3885  -11.5045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9091   -8.8870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4825  -10.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959  -11.5045   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -8.8870   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400  -10.9810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720  -12.2150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2926   -9.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8660  -11.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299  -12.2150   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -9.5975   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740  -11.6915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2495  -12.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1431  -12.9255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6762  -10.3080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080  -12.4020   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638  -12.9255   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845  -10.3080   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Molecule Name>
{3,4,5-Tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]phenyl}methanol

>  <INPUT>
DTXSID10896552

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10896552

>  <PREFERRED_NAME>
{3,4,5-Tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]phenyl}methanol

>  <CASRN>
1233312-87-2

>  <INCHIKEY>
QAIUGEQQBSAKLV-UHFFFAOYSA-N

>  <IUPAC_NAME>
{3,4,5-Tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]phenyl}methanol

>  <SMILES>
OCC1=CC(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)=C(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)=C1

>  <INCHI_STRING>
InChI=1/C22H8F30O7/c23-8(57-20(47,48)14(32,33)17(38,39)40)11(26,27)54-5-1-4(3-53)2-6(55-12(28,29)9(24)58-21(49,50)15(34,35)18(41,42)43)7(5)56-13(30,31)10(25)59-22(51,52)16(36,37)19(44,45)46/h1-2,8-10,53H,3H2

>  <MOLECULAR_FORMULA>
C22H8F30O7

>  <AVERAGE_MASS>
954.251

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
5

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
953.979097488

>  <MOL_FILE>
MOL_FILE

$$$$
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol
Actelion Java MolfileCreator 1.0

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.4596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.3841   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.9192   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -2.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.8437   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -4.3788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -4.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -4.3033   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.8384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -5.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.7629   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -7.2980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -7.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -7.2225   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -8.7576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -8.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -8.6821   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285  -10.2172   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391  -10.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311  -10.1417   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040  -11.6767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146  -11.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556  -11.6013   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795  -13.1363   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662  -13.8536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907  -15.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364  -16.0304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609  -17.4900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642  -18.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066  -18.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324  -17.3893   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887  -19.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311  -19.6668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079  -15.7787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344  -20.3840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768  -20.3840   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589  -21.8436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225  -19.5661   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013  -21.8436   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046  -22.5608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  38   1  41  -1
M  END
>  <Molecule Name>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol

>  <INPUT>
DTXSID40896227

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID40896227

>  <PREFERRED_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol

>  <CASRN>
853929-03-0

>  <INCHIKEY>
QKLWGHXFCGPZDZ-UHFFFAOYSA-N

>  <IUPAC_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol

>  <SMILES>
COC1=CC(CO)=C(C=C1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+]([O-])=O

>  <INCHI_STRING>
InChI=1S/C19H14F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-6,38H,2-4,7H2,1H3

>  <MOLECULAR_FORMULA>
C19H14F17NO5

>  <AVERAGE_MASS>
659.296

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
3

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
659.060051326

>  <MOL_FILE>
MOL_FILE

$$$$
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]phenyl}methanol
Actelion Java MolfileCreator 1.0

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -1.3769   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.9040   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -2.8289   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.3560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -4.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -4.2809   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -5.8080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -5.7329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -5.7329   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.2600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -7.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -7.1849   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -8.7120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -8.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -8.6369   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257  -10.1640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263  -10.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279  -10.0889   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008  -11.6160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512  -11.5409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030  -11.5409   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759  -13.0680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654  -13.7815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405  -15.2335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299  -15.9470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050  -17.3990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944  -18.1125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658  -18.1125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695  -19.5645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409  -19.5645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303  -20.2905   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054  -21.7425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948  -22.4560   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Molecule Name>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]phenyl}methanol

>  <INPUT>
DTXSID80585047

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID80585047

>  <PREFERRED_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]phenyl}methanol

>  <CASRN>
892155-69-0

>  <INCHIKEY>
PCXONXLXJULKDJ-UHFFFAOYSA-N

>  <IUPAC_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]phenyl}methanol

>  <SMILES>
OCC1=CC=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C18H13F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,36H,1,6-8H2

>  <MOLECULAR_FORMULA>
C18H13F17O2

>  <AVERAGE_MASS>
584.273

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
N/A

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
584.06440843

>  <MOL_FILE>
MOL_FILE

$$$$
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol
Actelion Java MolfileCreator 1.0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.3780   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.9062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.8311   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -4.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.2842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -4.2842   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -5.8125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -5.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -5.7373   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -7.2656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -7.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -7.1905   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -8.7187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -8.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -8.6436   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261  -10.1719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166  -10.8859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918  -12.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823  -13.0530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574  -14.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479  -15.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173  -15.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231  -16.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924  -16.6733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829  -17.3874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581  -18.8405   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486  -19.5545   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Molecule Name>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol

>  <INPUT>
DTXSID50696538

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50696538

>  <PREFERRED_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol

>  <CASRN>
957206-65-4

>  <INCHIKEY>
PLXJZTAXKGDVFR-UHFFFAOYSA-N

>  <IUPAC_NAME>
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy]phenyl}methanol

>  <SMILES>
OCC1=CC=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

>  <INCHI_STRING>
InChI=1S/C16H13F13O2/c17-11(18,6-1-7-31-10-4-2-9(8-30)3-5-10)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,30H,1,6-8H2

>  <MOLECULAR_FORMULA>
C16H13F13O2

>  <AVERAGE_MASS>
484.257

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
17

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
484.070795778

>  <MOL_FILE>
MOL_FILE

$$$$
{[(2,2,3,3,4,4,4-Heptafluorobutyl)sulfanyl]methyl}benzene
Actelion Java MolfileCreator 1.0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -0.7023   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.1316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.3780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.8339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.8339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    1.1582   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    3.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    3.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -4.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.2632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    1.9591   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    4.5466   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    3.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -4.9656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    4.7807   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    2.7600   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    5.3475   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Molecule Name>
{[(2,2,3,3,4,4,4-Heptafluorobutyl)sulfanyl]methyl}benzene

>  <INPUT>
DTXSID10895580

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID10895580

>  <PREFERRED_NAME>
{[(2,2,3,3,4,4,4-Heptafluorobutyl)sulfanyl]methyl}benzene

>  <CASRN>
200337-06-0

>  <INCHIKEY>
GZRYWICPWYMXLU-UHFFFAOYSA-N

>  <IUPAC_NAME>
{[(2,2,3,3,4,4,4-Heptafluorobutyl)sulfanyl]methyl}benzene

>  <SMILES>
FC(F)(F)C(F)(F)C(F)(F)CSCC1=CC=CC=C1

>  <INCHI_STRING>
InChI=1S/C11H9F7S/c12-9(13,10(14,15)11(16,17)18)7-19-6-8-4-2-1-3-5-8/h1-5H,6-7H2

>  <MOLECULAR_FORMULA>
C11H9F7S

>  <AVERAGE_MASS>
306.24

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
7

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
306.031318605

>  <MOL_FILE>
MOL_FILE

$$$$
{[(Perfluorooctyl)sulfonyl]amino}-3-betaine
Actelion Java MolfileCreator 1.0

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.6985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.7966   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.2132   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    1.3603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.4265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.6495   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.1569   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -3.6397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    2.0098   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    3.5172   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.0809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -4.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    3.3701   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.8775   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    5.4412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -6.0662   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    4.7304   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    6.2378   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    6.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -7.2795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -6.7770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -5.2696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    6.0907   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    7.5981   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    8.1618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -8.4927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    7.4633   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    8.9584   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    9.5221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -8.4192   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -9.7059   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    8.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   10.3187   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   10.8824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   12.2427   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697   10.1716   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   11.6790   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  CHG  2  18   1  33  -1
M  END
>  <Molecule Name>
{[(Perfluorooctyl)sulfonyl]amino}-3-betaine

>  <INPUT>
DTXSID50883082

>  <FOUND_BY>
DSSTox_Substance_Id

>  <DTXSID>
DTXSID50883082

>  <PREFERRED_NAME>
{[(Perfluorooctyl)sulfonyl]amino}-3-betaine

>  <CASRN>
75046-16-1

>  <INCHIKEY>
HFVPHRJCTIRZEM-UHFFFAOYSA-N

>  <IUPAC_NAME>
[{3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)amino]propyl}(dimethyl)azaniumyl]acetate

>  <SMILES>
C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O

>  <INCHI_STRING>
InChI=1S/C15H15F17N2O4S/c1-34(2,6-7(35)36)5-3-4-33-39(37,38)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,3-6H2,1-2H3

>  <MOLECULAR_FORMULA>
C15H15F17N2O4S

>  <AVERAGE_MASS>
642.33

>  <NUMBER_OF_PUBMED_ARTICLES>
N/A

>  <PUBCHEM_DATA_SOURCES>
2

>  <CPDAT_COUNT>
N/A

>  <MONOISOTOPIC_MASS>
642.048106916

>  <MOL_FILE>
MOL_FILE

$$$$
